Gaussian 09 GINC-KIMIK2033 CBGUSER 000241565 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.20419999999984 0 1 AuxInfo=1/0/N:23,19,22,11,20,21,9,10,17,18,7,8,14,12,16,6,15,13,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,15.3,17.3,18.3,21.1,22.1/rA:49O1OO1NNCCCCCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4;s1s4s5;s12;s2s3s14;s5;s16;s16;s2;s17;s18;s20s21;s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14942.inp" -scrdir="/scratch/" chk=000241565.chk nprocshared=4 mem=7GB #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 000241565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 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 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 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 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 13 15 19 15 6 12 13 13 16 39 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 14 35 36 15 37 38 17 18 20 40 21 41 23 42 43 22 44 22 45 46 47 48 49 1.2227 1.3649 1.4698 1.214 1.5069 1.4814 1.4256 1.4151 1.4304 1.0327 1.5405 1.5432 1.1229 1.5336 1.1042 1.1132 1.533 1.1123 1.1071 1.5359 1.1067 1.1063 1.536 1.1064 1.1066 1.1083 1.1052 1.5408 1.1157 1.1179 1.5017 1.1202 1.1113 1.4129 1.405 1.3938 1.0898 1.3955 1.0949 1.5117 1.1053 1.1042 1.3993 1.0895 1.3985 1.09 1.0864 1.0967 1.0984 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 12 13 13 16 4 4 4 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 4 4 4 14 14 35 1 1 4 12 12 12 15 15 37 2 2 3 5 5 17 16 16 20 16 16 21 2 2 2 23 23 42 17 17 22 18 18 22 20 20 21 19 19 19 47 47 48 2 4 4 4 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 12 13 13 16 39 39 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 4 5 5 15 37 38 37 38 38 3 14 14 17 18 18 20 40 40 21 41 41 23 42 43 42 43 43 22 44 44 22 45 45 21 46 46 47 48 49 48 49 49 118.0839 114.7105 118.228 122.0429 124.9452 119.8883 115.1117 110.3316 111.704 106.3872 110.8653 108.4329 108.9569 109.7551 110.4876 109.8234 110.8773 110.038 105.7928 109.9826 109.3965 110.523 109.7802 110.8403 106.2435 111.2802 109.4748 110.2148 109.7642 109.981 105.9866 111.1055 110.192 109.6545 109.9151 109.7837 106.0648 111.5949 109.4175 110.0208 109.4678 109.9984 106.1923 113.7622 107.9299 109.836 109.2405 110.2883 105.4186 121.0515 122.327 116.5504 111.9123 110.6093 110.4887 110.2528 108.7662 104.5462 122.7476 109.4945 127.7508 116.3695 123.2117 120.4185 119.2959 120.5141 120.1899 119.1933 120.4272 120.3794 109.4121 100.5102 108.4802 113.5125 112.9858 111.1075 120.598 119.5319 119.8701 120.8248 119.3022 119.873 119.6679 120.1475 120.1846 111.5893 111.8318 111.7244 107.6002 107.1391 106.6709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 15 15 15 12 12 12 13 13 13 6 6 6 13 13 13 6 6 12 12 16 16 39 39 13 13 39 39 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 12 12 37 37 38 38 5 5 18 18 5 5 17 17 16 16 40 40 16 16 41 41 2 2 2 42 42 42 43 43 43 17 17 44 44 18 18 45 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 15 15 19 19 19 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 3 14 23 42 43 7 8 24 7 8 24 14 35 36 14 35 36 1 5 1 5 1 4 1 4 17 18 17 18 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 15 37 38 15 37 38 15 37 38 2 3 2 3 2 3 20 40 20 40 21 41 21 41 22 44 22 44 22 45 22 45 47 48 49 47 48 49 47 48 49 21 46 21 46 20 46 20 46 4.7025 -176.1954 78.084 -162.2073 -45.5802 -140.3524 95.847 -22.9364 64.1564 -59.6442 -178.4276 -77.9199 43.4722 157.9152 76.537 -162.0708 -47.6279 -11.8954 171.102 -165.499 17.4984 2.9918 179.9529 -179.839 -2.878 169.1501 -11.0412 -8.1395 171.6692 177.3169 54.7415 -61.5876 -58.3988 179.0258 62.6967 61.172 -61.4034 -177.7324 -178.0612 61.2891 -55.3551 58.4395 -62.2102 -178.8544 -60.8168 178.5335 61.8892 56.4824 177.9922 -65.8073 178.8264 -59.6637 56.5368 -64.4838 57.0261 173.2266 -56.2767 65.795 -177.8176 64.1415 -173.7868 -57.3994 -178.7955 -56.7238 59.6636 -55.2555 66.0486 -177.6468 -176.5965 -55.2924 61.0121 67.1692 -171.5267 -55.2221 55.0658 -66.2091 177.47 -67.1668 171.5584 55.2374 176.5311 55.2563 -61.0647 -94.9949 28.3652 143.6408 144.3457 -92.2942 22.9814 28.9255 152.2856 -92.4388 157.1585 -23.7966 33.5975 -147.3577 -80.4886 98.5562 179.3203 -0.7749 -0.4941 179.4107 -179.4914 0.6506 0.3098 -179.5481 0.3655 -179.6712 -179.5397 0.4236 0.0049 179.9054 179.8628 -0.2367 171.6559 51.0693 -68.4218 60.2955 -60.2911 -179.7822 -67.3769 172.0365 52.5454 -0.056 -179.9743 179.9809 0.0626 -0.1328 179.7855 179.9673 -0.1145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15919 LenP2D= 49336. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 7.86D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00106 0.00396 0.00466 0.00494 0.00539 0.00587 0.00785 0.00848 0.01178 0.01261 0.01311 0.01498 0.01638 0.01866 0.01887 0.01946 0.01984 0.02061 0.02081 0.02103 0.02114 0.02125 0.02130 0.02139 0.02257 0.03465 0.03728 0.03968 0.04006 0.04165 0.04299 0.04608 0.04763 0.04816 0.04919 0.05131 0.05243 0.05409 0.05461 0.05552 0.05592 0.05631 0.05683 0.05815 0.05912 0.05985 0.06544 0.07208 0.07862 0.07970 0.08025 0.08087 0.08107 0.08431 0.08551 0.09523 0.09676 0.11682 0.11997 0.12007 0.12514 0.13518 0.13742 0.14680 0.15768 0.15884 0.15966 0.15996 0.16000 0.16001 0.16004 0.16021 0.16173 0.16288 0.19012 0.21278 0.21792 0.21989 0.22021 0.22828 0.23280 0.23403 0.23691 0.24382 0.24787 0.25029 0.26603 0.27177 0.27366 0.27817 0.28378 0.28547 0.28724 0.28938 0.29553 0.30387 0.30991 0.31274 0.31719 0.31916 0.31998 0.32168 0.32438 0.32552 0.32755 0.32793 0.32887 0.32956 0.32968 0.32979 0.33009 0.33102 0.33115 0.33216 0.33256 0.33558 0.33775 0.33888 0.34058 0.34139 0.34815 0.34828 0.34878 0.35233 0.35782 0.36842 0.39061 0.40889 0.41574 0.42087 0.42669 0.44598 0.45313 0.45927 0.46130 0.46803 0.52765 0.58962 0.77837 0.91568 0.97001 RFO step: Lambda=-4.77488755D-08. 1 2 0.00099786 0.00000050 0.00000034 0.00000010 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 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 2.40603 2.60923 2.84246 2.38160 2.83090 2.79605 2.67502 2.64718 2.68317 1.95242 2.93479 2.92488 2.10242 2.92520 2.09563 2.08667 2.92634 2.08638 2.09340 2.92442 2.09220 2.09998 2.92500 2.10003 2.09216 2.09559 2.09295 2.92341 2.09608 2.08426 2.86992 2.08741 2.09601 2.69219 2.68781 2.66265 2.07336 2.66807 2.06189 2.89107 2.08088 2.08570 2.67410 2.07159 2.67205 2.07197 2.06999 2.08938 2.08511 2.08377 2.04549 2.00895 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2.79611 2.67488 2.64732 2.68314 1.95239 2.93483 2.92482 2.10238 2.92516 2.09564 2.08667 2.92641 2.08634 2.09341 2.92444 2.09220 2.09997 2.92499 2.10004 2.09217 2.09559 2.09295 2.92330 2.09606 2.08426 2.87004 2.08734 2.09605 2.69218 2.68784 2.66267 2.07336 2.66808 2.06188 2.89102 2.08089 2.08571 2.67409 2.07160 2.67207 2.07197 2.06999 2.08941 2.08510 2.08375 2.04547 2.00875 2.07435 2.14700 2.22110 2.03967 2.01184 1.97137 1.97227 1.83142 1.94495 1.87169 1.86200 1.93378 1.91636 1.88696 1.92393 1.92607 1.87548 1.92907 1.90075 1.90951 1.91845 1.92845 1.87666 1.94178 1.91447 1.91510 1.92542 1.90337 1.86196 1.94493 1.91572 1.91168 1.90376 1.92406 1.86184 1.93795 1.90563 1.92348 1.90438 1.92301 1.86787 1.99675 1.89174 1.91520 1.87657 1.91933 1.85861 2.12887 2.16021 1.99373 1.98332 1.94040 1.91330 1.89721 1.87420 1.84950 2.14767 1.94551 2.18961 2.03628 2.16554 2.08130 2.10279 2.08412 2.09627 2.08547 2.08080 2.11674 1.92815 1.80139 1.89108 1.96115 1.94828 1.92734 2.10207 2.08417 2.09695 2.11857 2.07396 2.09063 2.07611 2.10267 2.10440 1.91043 1.93754 1.93806 1.88767 1.88586 1.90286 0.02579 3.13857 1.49586 -2.68730 -0.64344 -1.61375 2.44136 0.41938 1.19426 -1.03382 -3.05580 -1.40135 0.69212 2.71522 2.08931 -2.10041 -0.07731 -0.13608 2.97693 2.64406 -0.52611 -0.18572 2.98504 2.79187 -0.32056 3.07903 -0.07384 0.09921 -3.05366 3.06429 0.93498 -1.10622 -0.97656 -3.10587 1.13611 1.05519 -1.07412 -3.11532 -3.06441 1.10958 -0.93708 0.97693 -1.13227 3.10425 -1.06074 3.11325 1.06659 0.96942 3.10465 -1.13847 3.09430 -1.05365 0.98641 -1.11997 1.01526 3.05532 -0.97606 1.13479 -3.10975 1.12257 -3.04977 -1.01112 -3.09219 -0.98135 1.05730 -0.97093 1.12955 -3.10672 -3.09982 -0.99934 1.04757 1.14384 -3.03887 -0.99196 0.97577 -1.12545 3.11184 -1.14205 3.03992 0.99402 3.10231 1.00109 -1.04481 -1.30093 0.84614 2.88523 2.88034 -1.25578 0.78331 0.86348 3.01054 -1.23355 2.92150 -0.24974 0.75093 -2.42031 -1.24269 1.86926 3.12519 -0.01756 -0.00569 3.13474 -3.11994 0.04147 0.01010 -3.11167 -0.00186 3.14082 3.14091 0.00040 -0.00719 3.14101 3.11416 -0.02082 3.05944 0.97685 -1.14308 1.05801 -1.02458 3.13868 -1.11828 3.08232 0.96239 0.00488 -3.14080 -3.13780 -0.00030 -0.00034 -3.13784 3.13459 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.006225 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.304654e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 16 16 17 17 18 18 19 19 19 20 20 21 21 22 23 23 23 13 15 19 15 6 12 13 13 16 39 7 8 24 9 25 26 10 27 28 11 29 30 11 31 32 33 34 14 35 36 15 37 38 17 18 20 40 21 41 23 42 43 22 44 22 45 46 47 48 49 1.2732 1.3807 1.5042 1.2603 1.498 1.4796 1.4156 1.4008 1.4199 1.0332 1.553 1.5478 1.1126 1.5479 1.109 1.1042 1.5486 1.1041 1.1078 1.5475 1.1071 1.1113 1.5478 1.1113 1.1071 1.1089 1.1075 1.547 1.1092 1.1029 1.5187 1.1046 1.1092 1.4246 1.4223 1.409 1.0972 1.4119 1.0911 1.5299 1.1012 1.1037 1.4151 1.0962 1.414 1.0964 1.0954 1.1057 1.1034 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 6 6 12 13 13 16 4 4 4 7 7 8 6 6 6 9 9 25 6 6 6 10 10 27 7 7 7 11 11 29 8 8 8 11 11 31 9 9 9 10 10 33 4 4 4 14 14 35 1 1 4 12 12 12 15 15 37 2 2 3 5 5 17 16 16 20 16 16 21 2 2 2 23 23 42 17 17 22 18 18 22 20 20 21 19 19 19 47 47 48 2 4 4 4 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 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 19 12 13 13 16 39 39 7 8 24 8 24 24 9 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 11 31 32 31 32 32 10 33 34 33 34 34 14 35 36 35 36 36 4 5 5 15 37 38 37 38 38 3 14 14 17 18 18 20 40 40 21 41 41 23 42 43 42 43 43 22 44 44 22 45 45 21 46 46 47 48 49 48 49 49 117.1978 115.1043 118.8512 122.999 127.2595 116.8594 115.2787 112.9609 112.9926 104.9403 111.4335 107.2372 106.685 110.7937 109.7999 108.1193 110.2327 110.3567 107.4558 110.5292 108.9042 109.3986 109.9207 110.4965 107.5257 111.2579 109.6922 109.7255 110.3184 109.0555 106.6804 111.4355 109.7636 109.5316 109.0765 110.2407 106.6754 111.0368 109.1837 110.2088 109.113 110.1811 107.0197 114.4051 108.3942 109.7293 107.5133 109.9739 106.4914 121.9773 123.7766 114.2243 113.6424 111.1564 109.6401 108.7001 107.3906 105.9616 123.0494 111.466 125.4627 116.6699 124.0745 119.2526 120.4798 119.4126 120.1076 119.4872 119.2179 121.285 110.4696 103.215 108.3516 112.3679 111.6255 110.4305 120.439 119.4154 120.1456 121.3849 118.8295 119.7845 118.954 120.4736 120.5719 109.4655 111.0078 111.0404 108.1555 108.0548 109.0248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 15 15 15 12 12 12 13 13 13 6 6 6 13 13 13 6 6 12 12 16 16 39 39 13 13 39 39 4 4 4 8 8 8 24 24 24 4 4 4 7 7 7 24 24 24 6 6 6 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 4 4 4 35 35 35 36 36 36 12 12 37 37 38 38 5 5 18 18 5 5 17 17 16 16 40 40 16 16 41 41 2 2 2 42 42 42 43 43 43 17 17 44 44 18 18 45 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 15 15 19 19 19 6 6 6 6 6 6 12 12 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 3 14 23 42 43 7 8 24 7 8 24 14 35 36 14 35 36 1 5 1 5 1 4 1 4 17 18 17 18 9 25 26 9 25 26 9 25 26 10 27 28 10 27 28 10 27 28 11 29 30 11 29 30 11 29 30 11 31 32 11 31 32 11 31 32 10 33 34 10 33 34 10 33 34 9 33 34 9 33 34 9 33 34 15 37 38 15 37 38 15 37 38 2 3 2 3 2 3 20 40 20 40 21 41 21 41 22 44 22 44 22 45 22 45 47 48 49 47 48 49 47 48 49 21 46 21 46 20 46 20 1.4703 179.8515 85.6768 -153.9981 -36.8898 -92.445 139.9014 24.051 68.4271 -59.2265 -175.0769 -80.2699 39.6726 155.5898 119.7417 -120.3158 -4.3986 -7.8425 170.5231 151.4377 -30.1967 -10.6662 171.0017 159.9583 -18.3738 176.4641 -4.1769 5.7127 -174.9283 175.5736 53.5758 -63.3772 -55.9597 -177.9575 65.0895 60.4474 -61.5503 -178.5033 -175.5679 63.5811 -53.6802 55.9823 -64.8687 177.87 -60.7616 178.3875 61.1262 55.5478 177.8896 -65.226 177.292 -60.3663 56.5182 -64.1696 58.1722 175.0566 -55.9252 65.0162 -178.1769 64.3188 -174.7399 -57.933 -177.1643 -56.223 60.5839 -55.6272 64.7208 -178.0012 -177.6064 -57.2584 60.0196 65.5395 -174.1125 -56.8345 55.902 -64.4879 178.292 -65.4403 174.1699 56.9498 177.744 57.3541 -59.866 -74.5728 48.4315 165.2517 164.994 -72.0017 44.8185 49.437 172.4413 -70.7386 167.46 -14.2059 43.1188 -138.5471 -71.101 107.2331 179.0663 -0.9982 -0.3251 179.6104 -178.7666 2.3634 0.5768 -178.2931 -0.1062 179.9575 179.9588 0.0224 -0.4101 179.9672 178.4359 -1.1868 175.2268 55.9029 -65.5538 60.5513 -58.7725 179.7708 -64.1428 176.5333 55.0766 0.2794 -179.9549 -179.7847 -0.019 -0.0202 -179.7855 179.599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,19,22,11,20,21,9,10,17,18,7,8,14,12,16,6,15,13,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,15.3,17.3,18.3,21.1,22.1/rA:49O1OO1NNCCCCCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4;s1s4s5;s12;s2s3s14;s5;s16;s16;s2;s17;s18;s20s21;s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.210184 0.000000 4.820462 2.264883 0.000000 2.307656 4.323898 3.752769 0.000000 2.312598 4.108368 2.905330 2.416255 0.000000 2.793838 5.102259 5.035666 1.506944 3.790002 0.000000 2.900476 6.525840 6.249069 2.501470 4.420714 1.540535 0.000000 3.031926 4.770140 5.346558 2.524370 4.310378 1.543222 2.539350 0.000000 4.182582 7.508822 7.532777 3.850141 5.885462 2.514392 1.533573 2.964091 0.000000 4.275671 6.046254 6.803635 3.867231 5.803843 2.519646 2.969731 1.533017 2.540641 0.000000 4.374758 7.297047 7.756413 4.358021 6.256683 2.946118 2.533846 2.530898 1.535862 1.536049 0.000000 3.646750 3.674472 2.899396 1.481382 2.869820 2.516301 3.738297 3.396072 4.928658 4.676555 5.431305 0.000000 1.222684 4.400134 3.728145 1.425555 1.415141 2.516989 3.075985 3.063685 4.501434 4.494249 4.850129 2.543136 0.000000 4.292312 2.342300 2.441629 2.531443 3.465916 3.243407 4.714325 3.460979 5.705937 4.725227 5.832557 1.540848 3.290434 0.000000 4.597597 1.364930 1.214042 3.374689 3.190976 4.401646 5.773795 4.484741 6.906222 5.872298 6.968236 2.521218 3.576804 1.501748 0.000000 2.892238 4.794891 3.643844 3.773319 1.430422 5.032819 5.482098 5.364064 6.921936 6.829096 7.196810 4.284910 2.523427 4.709345 4.117178 0.000000 4.277189 4.882290 3.478657 4.814969 2.416097 6.186319 6.769477 6.515158 8.229997 8.022252 8.509404 4.965096 3.749755 5.207170 4.263940 1.412852 0.000000 2.785970 5.811387 4.971318 4.431103 2.494306 5.426294 5.576978 5.611627 6.915219 6.943155 7.097950 5.277651 3.018960 5.742753 5.290150 1.404959 2.445428 0.000000 5.977501 1.469815 2.729190 5.472454 4.657806 6.376455 7.715344 5.997348 8.766932 7.300855 8.510565 4.905272 5.249539 3.727277 2.431517 4.943874 4.684175 5.928953 0.000000 5.236694 5.956212 4.728148 6.111990 3.699909 7.423824 7.897408 7.657785 9.334701 9.132690 9.555439 6.349403 4.933303 6.540749 5.516010 2.421974 1.393790 2.806231 5.496817 0.000000 4.122909 6.728847 5.900825 5.817835 3.750235 6.810624 6.914797 6.913249 8.212751 8.211084 8.337478 6.594232 4.409198 6.969458 6.333166 2.415391 2.800995 1.395541 6.576317 2.418870 0.000000 5.182660 6.800577 5.810064 6.540731 4.226167 7.699681 7.968060 7.837679 9.335093 9.223657 9.487238 7.058086 5.206394 7.320486 6.437842 2.797532 2.426139 2.429676 6.395110 1.399295 1.398468 0.000000 5.350657 2.433669 3.188467 5.444637 4.168267 6.392204 7.544702 5.950509 8.657161 7.309522 8.359560 5.250230 4.840499 4.353177 3.100214 4.070990 3.825923 4.837639 1.511749 4.423998 5.310801 5.136059 0.000000 3.876093 5.320517 5.271189 2.118157 4.529311 1.122901 2.174420 2.183649 2.749972 2.761430 3.307443 2.503919 3.418087 3.200944 4.580210 5.873013 6.912966 6.412860 6.702641 8.216226 7.805132 8.613654 6.952987 0.000000 3.383897 6.993414 6.379002 2.717462 4.527561 2.187065 1.104197 3.502262 2.185869 3.980916 3.498234 3.782256 3.361614 5.022104 6.065684 5.613933 6.835033 5.793668 8.173440 7.979930 7.119572 8.111171 8.045133 2.521454 0.000000 2.204839 6.647015 6.346158 2.765268 4.120513 2.185285 1.113161 2.807162 2.181934 3.378819 2.822261 4.197870 2.781784 5.120099 5.955628 4.948587 6.315434 4.801099 7.692436 7.318589 6.075791 7.224637 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7.202833 7.767412 6.521547 2.368562 2.535276 3.743391 4.644660 4.325272 4.894523 4.102083 4.928667 6.020429 5.758272 6.142296 0.000000 3.816067 4.084699 2.672411 2.123093 2.467304 3.416235 4.100824 4.629424 5.510194 5.909987 6.335901 1.102944 2.628496 2.185264 2.747633 3.634551 4.172296 4.703599 5.147602 5.502217 5.907771 6.259642 5.777741 3.546925 3.733682 4.390555 4.914426 4.663183 6.174192 5.610943 6.017959 6.778305 6.609886 7.334428 1.772393 0.000000 5.015178 2.537449 3.246443 2.751929 4.422372 2.987615 4.294913 3.687588 5.060293 4.553591 5.500859 2.201557 4.018311 1.104608 2.145298 5.817297 6.397472 6.865349 3.997641 7.805817 8.189571 8.616579 4.520048 2.305967 4.355763 5.053535 4.540729 3.270652 6.051946 4.736679 4.165147 5.321229 6.163879 6.263437 2.588949 3.105896 0.000000 5.760016 2.727406 3.079190 3.469267 4.622696 4.125177 5.133093 5.172643 6.087286 6.116553 6.839747 2.185611 4.591131 1.109162 2.131574 5.902658 6.225835 7.087649 4.126501 7.596114 8.309610 8.548318 5.129156 3.527977 4.820478 5.856191 5.901364 4.886729 6.927008 5.727820 5.758408 6.972155 7.465947 7.629856 2.391900 2.593365 1.767551 0.000000 3.230387 3.960900 1.849011 2.500493 1.033174 3.963539 4.924617 4.574323 6.360416 6.092679 6.761522 2.571364 2.082678 3.134112 2.689070 2.082389 2.525704 3.393839 4.511191 3.932271 4.529955 4.761092 4.715265 4.429038 4.969396 4.880082 4.528693 4.360713 7.104845 6.690135 6.423742 6.694276 6.807183 7.833585 3.600905 2.103997 3.884509 3.919125 0.000000 4.870714 5.235644 2.963903 4.736556 2.619616 6.201608 7.035041 6.717149 8.520278 8.259925 8.907464 4.647512 4.017059 5.044740 4.197958 2.183724 1.097173 3.448626 5.221919 2.177168 3.910695 3.444974 5.440347 6.692858 6.998600 6.826357 6.500879 6.444077 9.180024 8.908312 8.647572 8.766564 8.826490 9.997706 5.589463 3.855563 5.915825 5.587645 2.268083 0.000000 2.204103 7.512135 5.580600 4.165355 2.759879 4.971672 5.048877 5.193989 6.359510 6.475390 6.540274 5.135013 2.777692 6.323768 6.301052 2.174534 3.441861 1.091107 8.016148 3.925365 2.187212 3.456505 7.758552 5.995046 5.328099 4.218021 4.406482 5.560046 6.685720 7.205547 7.311124 6.875439 5.987763 7.604383 5.714446 4.822208 6.778494 7.179918 3.769311 4.345184 0.000000 8.038993 2.057265 3.754358 6.346882 6.496597 7.079804 8.551447 7.223457 9.413955 8.228345 9.523288 5.788784 6.947395 4.424212 3.274374 7.383497 7.132786 8.709906 1.101156 8.263791 9.647882 9.467634 2.198929 6.686296 8.679066 9.060807 7.787304 6.299442 10.450104 9.168068 7.889756 8.572931 10.036811 10.270336 6.569323 5.966495 4.514052 4.542426 5.545559 6.219922 9.097404 0.000000 7.058316 2.127456 2.452718 5.620024 5.193305 6.666299 8.063425 6.936674 9.162020 8.189450 9.362813 5.083625 5.931381 4.049520 2.590711 5.883172 5.450470 7.248741 1.103707 6.521756 8.073185 7.775629 2.191646 6.508903 8.137297 8.402914 7.303639 6.120008 10.133237 9.089353 8.063303 8.595619 9.721985 10.246858 6.011117 4.971887 4.511069 4.305831 4.208057 4.489234 7.775096 1.810856 0.000000 6.400978 7.631304 5.426824 6.923910 4.589400 8.333154 8.966574 8.735798 10.467532 10.271313 10.796955 6.994636 5.911902 7.530045 6.677050 3.448664 2.168940 3.930718 7.381203 1.096241 3.434875 2.182258 7.424398 8.971243 8.939882 8.531957 8.293592 8.541764 11.000116 11.001372 10.805554 10.682060 10.521624 11.901723 7.857938 6.136513 8.392713 8.047630 4.607604 2.497794 5.021505 8.336369 6.544642 0.000000 4.702885 9.347607 7.200337 6.547362 4.668711 7.466330 7.509200 7.635639 8.800162 8.909046 8.950773 7.325496 5.150723 8.441946 8.168417 3.436171 3.909940 2.165303 9.572544 3.432812 1.096438 2.177563 9.270837 8.466674 7.698044 6.630698 6.787153 7.907036 9.022916 9.675859 9.778011 9.206069 8.291879 9.982941 7.943175 6.780111 9.025662 9.224066 5.503206 5.007103 2.507433 10.665562 9.123956 4.345190 0.000000 6.355348 9.415657 7.162037 7.646735 5.361266 8.856971 9.175036 9.125901 10.600897 10.559399 10.833389 8.080371 6.355682 8.944680 8.337239 3.943946 3.444840 3.455490 9.332032 2.185064 2.185136 1.095391 9.149348 9.712930 9.240482 8.471119 8.426866 9.157361 10.951574 11.340125 11.298456 10.885468 10.318968 11.914015 8.833192 7.314264 9.701138 9.597564 5.834816 4.351294 4.362077 10.368122 8.646038 2.521124 2.515785 0.000000 7.653072 3.446428 4.158282 6.620379 6.273464 7.375129 8.893742 7.091258 9.789575 8.191652 9.579835 6.583019 6.798153 5.572330 4.207090 6.866440 6.584802 8.016332 2.165729 7.517379 8.789918 8.583271 1.105653 7.308343 9.264792 9.152342 7.361643 6.070384 10.836593 9.791785 8.120186 8.268853 9.865609 10.373756 7.570615 6.718302 5.612108 6.119007 5.508502 5.865656 8.436371 2.539708 2.553415 7.593993 9.731214 9.392686 0.000000 6.961663 2.725632 4.025069 5.707341 5.987649 6.167157 7.719208 5.780702 8.427532 6.702279 8.149913 5.762973 6.151700 4.659281 3.621991 6.876472 6.946544 7.972034 2.183656 8.076625 8.968207 9.031159 1.103392 5.973829 8.164628 8.101054 6.224544 4.708148 9.510791 8.344432 6.513960 6.773519 8.547182 8.858245 6.645753 6.178397 4.387398 5.289371 5.294104 6.321977 8.175292 2.550887 3.108496 8.368130 9.857292 9.954114 1.788916 0.000000 5.866534 2.802846 2.889507 4.948438 4.596513 5.750964 7.236420 5.485292 8.206020 6.717332 8.024650 5.105112 5.039179 4.348493 3.057953 5.281123 5.239353 6.393303 2.183529 6.310931 7.290283 7.271104 1.102683 5.832731 7.643878 7.421240 5.676608 4.533486 9.222034 8.315225 6.781553 6.864306 8.239820 8.891871 6.142962 5.269871 4.430770 5.119968 3.922676 4.658056 6.728504 3.112927 2.518653 6.603373 8.208821 8.173961 1.787203 1.796277 0.000000 0.2462158 0.1818836 0.1183601 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= 273 274 274 274 274 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18145 NPrTT= 91512 LenC2= 15575 LenP2D= 47671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.68D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 269 269 270 271 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1034.82711930968 -1034.76373616347 0.063383146210 -1035.19033691108 -0.426600747612 -1035.21900789725 -0.028670986172 -1035.35356936224 -0.134561464989 -1035.36081669264 -0.007247330396 -1035.36175479039 -0.000938097747 -1035.36200187326 -0.000247082872 -1035.36202572545 -0.000023852194 -1035.36188773708 0.000137988369 -1035.36188681457 0.000000922512 -1035.36188833747 -0.000001522902 -1035.36188834603 -0.000000008557 -1035.36188837675 -0.000000030715 -1035.36188837952 -0.000000002774 -1035.36188837968 -0.000000000155 -1035.36188837969 -0.000000000011 -1035.36188837975 -0.000000000059 -1035.36188838 18 1.030982755029e+03 -6.491977663757e+03 2.386553687146e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.62548352e+00 6.07240884e-02 -2.36940865e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 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 -0.037460324 -0.028245984 0.047199385 0.010669782 -0.012527467 0.008273491 -0.035875839 0.041452244 -0.037945304 0.008074602 0.009255554 -0.001397525 0.001883415 -0.002723922 -0.004010105 -0.009661747 0.010179452 -0.002881237 -0.006929985 -0.001818537 0.000851719 -0.000795517 0.001676477 0.005982033 -0.005741616 -0.006452954 -0.001968368 0.004539639 -0.001707184 0.007688622 -0.000819326 -0.005752507 0.003742209 -0.007268869 -0.004442836 -0.012850201 0.034943230 0.023001634 -0.048919595 0.006292792 -0.013655957 0.001074621 0.032436512 -0.033688970 0.027562895 0.016126996 -0.011045936 -0.011361273 0.002499246 -0.000710372 -0.003135780 -0.005695929 -0.014711274 0.005126948 0.011247860 0.003666898 0.003447421 0.000689613 0.010685662 -0.002282625 -0.006035092 0.000050219 0.005244708 -0.007312807 0.007251193 0.004999534 -0.012402081 0.001928894 0.001998810 -0.005545525 0.003670719 0.004388206 0.002124990 0.000463415 -0.002894674 0.007014154 -0.001683812 -0.002147373 0.001811718 -0.002129609 -0.004401815 0.000392206 -0.003565745 0.001120976 -0.000486647 -0.000641787 -0.000102174 0.003000516 -0.000580636 -0.001113340 0.001203522 -0.001095582 -0.002569706 0.000550223 -0.000084574 0.000817262 -0.000355084 0.001362322 -0.000235369 0.000770115 -0.001682511 0.000356455 -0.004123490 0.003813897 0.004818889 0.005157207 -0.005171661 0.002825684 -0.000970781 0.010251832 -0.010109981 -0.001918557 0.003570145 -0.000637024 -0.003253871 -0.002368899 0.007848286 0.003533408 -0.000034053 -0.002885092 0.001910080 0.003996650 -0.001767836 -0.003026935 0.006987157 0.000300432 -0.000218733 0.002422338 0.001654150 0.000692346 0.004396152 -0.001055979 -0.003016902 -0.001414464 0.002371773 -0.003816774 0.004528747 0.002459488 0.001499117 0.005305591 0.002329805 0.002677267 -0.002881264 0.003115223 0.000991873 0.000901302 -0.000926651 0.048919595 0.011593465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1035.38539858943 -1035.38542221678 -0.000023627346 -1035.38563353021 -0.000211313432 -1035.38562850030 0.000005029908 -1035.38563475795 -0.000006257643 -1035.38563472428 0.000000033670 -1035.38563485387 -0.000000129594 -1035.38563485903 -0.000000005160 -1035.38563485951 -0.000000000474 -1035.38563485960 -0.000000000093 -1035.38563485960 0.000000000000 -1035.38563486 11 1.030172046604e+03 -6.355650604439e+03 2.318948122385e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807737712. IVT= 260604 IEndB= 260604 NGot= 939524096 MDV= 143118837 LenX= 143118837 LenY= 143038872 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.827295 -18.786828 -18.714284 -14.018558 -14.010941 -10.054459 -10.010981 -9.972880 -9.950611 -9.935421 -9.934897 -9.932552 -9.906110 -9.891436 -9.888907 -9.887944 -9.885560 -9.885506 -9.884651 -9.882496 -9.879244 -9.879184 -9.879033 -1.031501 -0.953370 -0.942803 -0.851020 -0.834448 -0.751136 -0.745396 -0.732527 -0.705698 -0.669888 -0.660396 -0.657364 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 -0.281500 -0.241669 -0.251278 -0.187165 -0.526130 0.004100 -0.438051 -0.418832 -0.407004 -0.409626 -0.394401 -0.493946 0.283149 -0.500104 0.283737 0.443321 -0.473288 -0.345146 -0.267391 -0.214399 -0.231984 -0.263754 -0.686286 0.179662 0.202996 0.263727 0.258287 0.179124 0.201596 0.188735 0.190942 0.201453 0.203312 0.195985 0.234498 0.235831 0.258917 0.252942 0.330795 0.266406 0.307687 0.220400 0.227058 0.226379 0.225811 0.227846 0.222507 0.232611 0.282141 0.00000 -10.05446 -10.01098 -9.97288 -9.95061 -9.93542 -9.93490 -9.93255 -9.90611 -9.89144 -9.88891 -9.88794 -9.88556 -9.88551 -9.88465 -9.88250 -9.87924 -9.87918 -9.87903 -1.03150 -0.95337 -0.94280 -0.85102 -0.83445 -0.75114 -0.74540 -0.73253 -0.70570 -0.66989 -0.66040 -0.65736 -0.64845 -0.62479 -0.58758 -0.56879 -0.54436 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0.27052 0.50822 0.26132 0.50795 0.23865 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 -0.308499 -0.252923 -0.293402 -0.214956 -0.518740 0.027546 -0.428128 -0.442804 -0.393615 -0.394355 -0.388913 -0.460805 0.247764 -0.490045 0.317737 0.447228 -0.459853 -0.346953 -0.265339 -0.199613 -0.217345 -0.265872 -0.659484 0.168797 0.182516 0.262608 0.259199 0.190972 0.200175 0.181980 0.181947 0.200092 0.202638 0.194175 0.238486 0.250400 0.255407 0.248564 0.370845 0.237249 0.302314 0.229091 0.237326 0.218433 0.218921 0.222169 0.223200 0.230464 0.253399 0.00000 2.44123231e+00 3.33817088e-01 -6.09190646e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2050 0.8485 -1.5484 6.4513 -129.6046 -128.8440 -135.4913 6.5334 -0.0405 3.7153 1.7087 2.4693 -4.1780 6.5334 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0.000003405 0.000001332 0.000000414 0.000000602 -0.000001093 -0.000001291 -0.000000140 -0.000001432 0.000000181 0.000000572 -0.000010473 0.000010121 0.000003268 0.000001521 0.000007365 0.000003765 0.000004118 -0.000001981 0.000003150 292.20419999999984 AuxInfo=1/0/N:23,19,22,11,20,21,9,10,17,18,7,8,14,12,16,6,15,13,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,15.3,17.3,18.3,21.1,22.1/rA:49O1OO1NNCCCCCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4;s1s4s5;s12;s2s3s14;s5;s16;s16;s2;s17;s18;s20s21;s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000241565 EM64L-G09RevD.01 15-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H26N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.20419999999984 0 1 AuxInfo=1/0/N:23,19,22,11,20,21,9,10,17,18,7,8,14,12,16,6,15,13,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,15.3,17.3,18.3,21.1,22.1/rA:49O1OO1NNCCCCCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4;s1s4s5;s12;s2s3s14;s5;s16;s16;s2;s17;s18;s20s21;s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7295.inp" -scrdir="/scratch/" chk=000241565-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 000241565 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 16 16 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 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 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 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| 0.000225 0.000066 0.081300 0.024705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.596768e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1971.1447800838 282 656 282 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,19,22,11,20,21,9,10,17,18,7,8,14,12,16,6,15,13,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,15.3,17.3,18.3,21.1,22.1/rA:49O1OO1NNCCCCCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4;s1s4s5;s12;s2s3s14;s5;s16;s16;s2;s17;s18;s20s21;s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.242315 0.000000 4.801366 2.322240 0.000000 2.352413 4.357994 3.382343 0.000000 2.359354 4.861241 2.863490 2.365032 0.000000 2.826948 5.092398 4.657994 1.498046 3.744542 0.000000 3.073340 6.527400 5.903052 2.543852 4.484998 1.553027 0.000000 3.037130 5.429344 5.195950 2.539909 4.307453 1.547779 2.562083 0.000000 4.356616 7.440930 7.174080 3.898303 5.957199 2.552431 1.547949 2.992442 0.000000 4.330684 6.499636 6.604456 3.892759 5.824094 2.544542 2.985631 1.548553 2.551548 0.000000 4.499568 7.675914 7.537048 4.405924 6.330279 2.982678 2.555013 2.558470 1.547537 1.547845 0.000000 3.666797 3.769253 2.912050 1.479608 2.872299 2.512801 3.386047 3.768393 4.671451 4.951185 5.450960 0.000000 1.273217 5.115283 3.598567 1.415560 1.400825 2.508876 3.169442 3.085396 4.603050 4.544366 4.944169 2.544495 0.000000 4.815930 2.397422 2.472987 2.544400 3.786637 3.281075 4.475976 4.201503 5.501228 5.277309 6.094768 1.547000 3.661172 0.000000 5.109966 1.380744 1.260290 3.226785 3.593248 4.225735 5.565028 4.800026 6.669634 6.045461 7.048651 2.565934 3.908872 1.518697 0.000000 2.976125 5.971418 3.787621 3.728020 1.419873 5.022742 5.575804 5.451910 7.050617 6.953100 7.367717 4.224213 2.527197 5.133313 4.756284 0.000000 4.371655 6.024386 3.734766 4.759614 2.421061 6.164448 6.837769 6.615893 8.331928 8.151144 8.676674 4.935702 3.761676 5.588280 4.910978 1.424646 0.000000 2.910093 7.262333 5.158806 4.448208 2.510380 5.499456 5.759786 5.793313 7.158058 7.185327 7.391976 5.200165 3.066645 6.280896 6.051762 1.422326 2.456213 0.000000 7.026782 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3.513664 1.107126 2.192552 5.851940 5.185902 6.079778 6.664885 7.440814 8.623352 7.597279 7.924259 9.765083 8.880013 9.892333 7.350441 3.758204 5.036329 4.219170 2.506507 2.534212 4.359095 3.839822 1.779545 0.000000 4.135449 8.197895 7.798464 4.628989 6.232136 3.391460 2.829177 2.830108 2.180008 2.179361 1.108936 5.844797 4.846960 6.644112 7.476470 7.099595 8.465911 6.923378 9.263533 9.494414 8.159491 9.370781 8.894152 4.005238 3.842857 2.665767 2.661766 3.844452 2.504395 3.092454 3.092290 2.502987 0.000000 5.596170 8.475624 8.521763 5.450778 7.429859 3.987497 3.516437 3.518987 2.192184 2.192101 1.107541 6.408735 6.047269 6.951078 7.950616 8.474400 9.781102 8.478600 9.649017 10.916148 9.775495 10.925729 9.365567 4.131429 4.360567 3.852226 3.848248 4.363781 2.537125 2.499329 2.500262 2.534809 1.781958 0.000000 4.176146 4.548946 3.952965 2.110763 3.769220 2.612893 3.070837 4.084085 4.230953 5.008544 5.267138 1.109199 3.246798 2.157839 3.478006 5.055892 5.827430 5.892477 5.904423 7.153427 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7.631304 5.426824 6.923910 4.589400 8.333154 8.966573 8.735798 10.467531 10.271312 10.796954 6.994636 5.911902 7.530044 6.677050 3.448663 2.168940 3.930717 7.381203 1.096240 3.434875 2.182258 7.424398 8.971243 8.939882 8.531957 8.293591 8.541764 11.000115 11.001371 10.805554 10.682060 10.521624 11.901722 7.857938 6.136512 8.392713 8.047630 4.607604 2.497794 5.021504 8.336369 6.544643 0.000000 4.702884 9.347608 7.200337 6.547362 4.668711 7.466330 7.509199 7.635639 8.800161 8.909046 8.950773 7.325496 5.150723 8.441945 8.168416 3.436171 3.909940 2.165303 9.572544 3.432812 1.096438 2.177562 9.270837 8.466675 7.698044 6.630698 6.787152 7.907036 9.022916 9.675858 9.778011 9.206070 8.291879 9.982940 7.943175 6.780110 9.025662 9.224065 5.503206 5.007103 2.507432 10.665563 9.123956 4.345189 0.000000 6.355348 9.415657 7.162037 7.646735 5.361267 8.856971 9.175036 9.125901 10.600897 10.559399 10.833390 8.080371 6.355682 8.944680 8.337238 3.943947 3.444840 3.455490 9.332032 2.185064 2.185136 1.095391 9.149347 9.712931 9.240482 8.471119 8.426865 9.157362 10.951574 11.340125 11.298456 10.885468 10.318968 11.914015 8.833192 7.314264 9.701138 9.597563 5.834816 4.351294 4.362077 10.368122 8.646038 2.521123 2.515786 0.000000 7.653072 3.446429 4.158282 6.620380 6.273464 7.375129 8.893742 7.091258 9.789575 8.191652 9.579835 6.583019 6.798152 5.572330 4.207090 6.866440 6.584802 8.016332 2.165728 7.517379 8.789918 8.583272 1.105652 7.308344 9.264792 9.152343 7.361643 6.070384 10.836592 9.791784 8.120186 8.268853 9.865609 10.373756 7.570615 6.718302 5.612108 6.119007 5.508502 5.865657 8.436372 2.539708 2.553414 7.593993 9.731214 9.392686 0.000000 6.961663 2.725632 4.025069 5.707341 5.987648 6.167156 7.719209 5.780702 8.427532 6.702278 8.149913 5.762973 6.151699 4.659281 3.621991 6.876472 6.946544 7.972034 2.183656 8.076625 8.968207 9.031159 1.103392 5.973829 8.164628 8.101054 6.224544 4.708148 9.510790 8.344432 6.513959 6.773519 8.547182 8.858244 6.645753 6.178397 4.387398 5.289371 5.294104 6.321977 8.175292 2.550887 3.108496 8.368130 9.857292 9.954114 1.788916 0.000000 5.866533 2.802846 2.889506 4.948438 4.596513 5.750963 7.236420 5.485292 8.206019 6.717332 8.024650 5.105112 5.039178 4.348493 3.057952 5.281123 5.239354 6.393302 2.183529 6.310932 7.290283 7.271104 1.102683 5.832731 7.643878 7.421240 5.676607 4.533486 9.222033 8.315224 6.781553 6.864306 8.239820 8.891870 6.142962 5.269871 4.430770 5.119968 3.922676 4.658056 6.728504 3.112928 2.518652 6.603373 8.208821 8.173961 1.787203 1.796277 0.000000 C18H26N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.20419999999984 AuxInfo=1/0/N:23,19,22,11,20,21,9,10,17,18,7,8,14,12,16,6,15,13,5,4,3,1,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:3.3,5.3,6.3,9.3,10.3,15.3,17.3,18.3,21.1,22.1/rA:49O1OO1NNCCCCCCCC3CC3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s7;s8;s9s10;s4;s1s4s5;s12;s2s3s14;s5;s16;s16;s2;s17;s18;s20s21;s19;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s5;s17;s18;s19;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2462158 0.1818836 0.1183601 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= 18145 NPrTT= 91512 LenC2= 15575 LenP2D= 47671. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 8.68D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 268 269 270 270 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1034.85737676442 -1034.22959750231 0.627779262114 -1034.80092228300 -0.571324780694 -1032.41849630116 2.382425981845 -1035.29091853412 -2.872422232965 -1035.27646585559 0.014452678531 -1035.37439424715 -0.097928391560 -1035.38410645976 -0.009712212608 -1035.38549533537 -0.001388875607 -1035.38562388701 -0.000128551643 -1035.38563236702 -0.000008480009 -1035.38559639536 0.000035971660 -1035.38559664906 -0.000000253701 -1035.38559679771 -0.000000148646 -1035.38559692889 -0.000000131183 -1035.38559697344 -0.000000044547 -1035.38559697544 -0.000000002000 -1035.38559697555 -0.000000000118 -1035.38559697557 -0.000000000014 -1035.38559698 19 1.030172424947e+03 -6.355651331540e+03 2.318948529533e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807738184. IVT= 261076 IEndB= 261076 NGot= 939524096 MDV= 143118365 LenX= 143118365 LenY= 143038400 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523320 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807491436. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 4.29D+02 1.39D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 1.31D+02 3.10D+00. 147 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 3.80D-01 7.07D-02. 147 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 1.06D-04 7.44D-04. 80 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 2.22D-08 1.76D-05. 6 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.27D-12 9.92D-08. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 1.19D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 676 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 282.055 12.792 228.874 -7.032 -10.307 155.979 457.439 30.660 403.475 -11.861 -45.243 253.670 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5703.700S 2018-01-15T20:45:05.000+01:00 -18.82730 -18.78682 -18.71427 -14.01854 -14.01094 -10.05445 -10.01098 -9.97288 -9.95061 -9.93541 -9.93490 -9.93255 -9.90612 -9.89143 -9.88890 -9.88793 -9.88556 -9.88550 -9.88464 -9.88250 -9.87923 -9.87919 -9.87902 -1.03150 -0.95337 -0.94280 -0.85102 -0.83444 -0.75113 -0.74540 -0.73253 -0.70570 -0.66988 -0.66039 -0.65736 -0.64844 -0.62479 -0.58758 -0.56879 -0.54436 -0.53946 -0.52963 -0.51322 -0.49970 -0.49284 -0.47635 -0.46898 -0.46303 -0.44596 -0.43769 -0.42612 -0.41761 -0.41094 -0.40263 -0.39745 -0.38477 -0.38221 -0.37769 -0.37395 -0.36903 -0.36578 -0.36398 -0.35618 -0.35072 -0.34683 -0.34106 -0.33606 -0.33284 -0.32588 -0.32188 -0.31068 -0.30845 -0.30158 -0.29404 -0.28953 -0.28460 -0.27910 -0.27056 -0.26249 -0.25932 -0.25691 -0.24842 -0.20822 -0.20036 -0.18794 -0.17061 -0.07012 -0.02354 -0.01947 0.02252 0.03244 0.06390 0.08135 0.08381 0.09115 0.09178 0.09670 0.10543 0.11196 0.11396 0.11853 0.11897 0.12328 0.12685 0.13305 0.14206 0.14414 0.14573 0.14854 0.15083 0.15285 0.15812 0.16036 0.16683 0.17235 0.17870 0.18182 0.18451 0.18586 0.18775 0.19384 0.19530 0.20210 0.20639 0.21001 0.21389 0.21744 0.22167 0.22861 0.23048 0.23674 0.24034 0.24279 0.24449 0.25744 0.25950 0.26230 0.26954 0.28136 0.28646 0.29004 0.29290 0.29902 0.30419 0.30460 0.30803 0.31556 0.32039 0.33016 0.33190 0.33988 0.34566 0.34727 0.35533 0.36242 0.36883 0.36982 0.37325 0.37853 0.38496 0.39239 0.39654 0.39814 0.40669 0.41166 0.41263 0.41849 0.42030 0.42664 0.43746 0.44610 0.45010 0.45412 0.45990 0.47966 0.48262 0.48315 0.49100 0.49413 0.49939 0.50463 0.50978 0.51529 0.52917 0.54836 0.56694 0.57570 0.59857 0.61582 0.62586 0.64037 0.64632 0.66399 0.67779 0.69310 0.70320 0.70648 0.71405 0.73348 0.73731 0.74558 0.78236 0.79341 0.80371 0.83270 0.84710 0.85771 0.86409 0.87790 0.88785 0.90982 0.92144 0.92795 0.93094 0.93996 0.94706 0.96594 0.97353 0.98292 0.98900 1.00624 1.00870 1.01737 1.03306 1.03669 1.04660 1.05475 1.06254 1.07628 1.08738 1.10797 1.11076 1.12049 1.12379 1.13336 1.14386 1.14725 1.16987 1.17306 1.18746 1.21058 1.22165 1.22967 1.23183 1.26020 1.29161 1.30940 1.33946 1.38159 1.39480 1.40697 1.44588 1.48365 1.50549 1.51645 1.60334 1.69834 1.73157 1.78249 22.31492 22.36096 22.42713 22.47261 22.49974 22.54569 22.56905 22.57654 22.59966 22.60555 22.61275 22.64056 22.65275 22.67923 22.68360 22.69681 22.70236 22.79050 31.54464 31.58165 41.49291 41.52842 41.60326 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O 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 -0.308609 -0.252870 -0.293410 -0.214756 -0.518957 0.027583 -0.428218 -0.442704 -0.393498 -0.394396 -0.388867 -0.460998 0.247821 -0.489997 0.317736 0.447632 -0.459808 -0.347268 -0.265343 -0.199624 -0.217416 -0.265899 -0.659493 0.168811 0.182492 0.262617 0.259171 0.190954 0.200156 0.181960 0.181935 0.200090 0.202614 0.194146 0.238516 0.250452 0.255400 0.248569 0.370876 0.237216 0.302334 0.229085 0.237332 0.218437 0.218928 0.222180 0.223203 0.230466 0.253423 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N N C C C C C C C C C C C C C C C C C C -0.308609 -0.252870 -0.293410 -0.214756 -0.148081 0.196394 0.016890 0.007421 -0.011383 -0.012371 0.007893 0.027971 0.247821 0.013972 0.317736 0.447632 -0.222592 -0.044934 0.201073 0.018813 0.001512 -0.043719 0.047599 0.00000 7.62965291e-01 2.34447578e+00 -6.04336890e-01 2.82055155e+02 1.27919117e+01 2.28874356e+02 -7.03159405e+00 -1.03066290e+01 1.55978801e+02 -8.7318 -6.7056 -0.0008 0.0002 0.0005 7.5319 16.3832 20.2878 38.7080 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3835 20.1104 38.6279 45.4641 52.4686 59.9192 64.1248 85.2509 103.4698 118.6256 137.1173 149.0427 161.9633 209.6415 215.3726 221.7433 226.0542 249.6827 292.3361 314.2534 330.6796 353.2305 357.5905 366.9910 405.0707 408.6049 438.4967 460.2262 465.0182 496.6863 513.9400 524.9373 544.1122 605.0995 619.3973 624.1544 646.7002 696.5795 707.5968 761.0515 768.6238 784.3832 788.5511 803.9940 814.7396 830.3522 842.8367 849.1497 864.0382 871.5310 882.7615 896.5891 912.2674 918.0300 935.6451 964.5297 968.8592 982.4381 989.6227 991.0413 1008.9810 1025.8818 1041.0287 1045.8532 1052.0931 1072.6254 1084.8757 1096.2755 1102.5274 1111.2391 1121.2505 1155.4806 1166.3776 1169.1575 1174.6529 1186.7522 1191.8711 1196.6163 1231.2585 1246.6358 1254.2544 1262.8747 1276.6608 1277.2920 1300.5499 1303.2466 1320.3130 1326.1626 1333.4778 1336.9061 1339.5441 1342.3723 1351.1787 1358.2865 1367.3454 1383.4240 1393.8121 1409.8340 1427.7612 1434.8154 1457.8060 1461.6147 1464.0560 1464.3466 1470.1849 1473.4527 1482.6310 1484.0322 1485.4507 1489.3791 1541.6756 1591.9971 1609.5361 1618.5188 1631.6301 2943.4737 2954.0328 2955.4036 2969.6902 2972.6643 2979.4996 2991.1022 2993.7784 2995.9137 3023.9211 3027.7138 3035.6228 3036.9822 3056.4980 3063.8061 3070.9196 3075.1824 3091.3718 3098.1795 3115.7193 3124.8178 3126.5946 3138.4717 3160.0123 3194.2884 3321.7771 3.8707 3.8307 4.0245 3.6378 3.4489 3.9328 3.9873 4.9697 4.9308 4.4194 3.5926 4.7439 3.1901 2.2093 2.5402 1.8586 2.9802 2.5300 3.5648 2.1984 3.0161 4.4513 2.9188 3.9075 3.1869 2.9645 3.3161 2.9301 2.0310 3.5195 2.9239 2.4799 3.0322 5.5672 5.9773 3.4653 4.1418 1.9923 7.8855 1.6750 2.0701 2.0406 1.5635 1.5554 1.6764 3.1510 1.6184 2.4469 1.9701 2.2438 1.8459 1.5112 1.4629 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