Gaussian 09 GINC-KIMIK2034 CBGUSER 000223166 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 269.6442999999999 0 1 AuxInfo=1/0/N:10,11,8,19,16,15,7,9,18,17,6,5,20,13,12,14,1,2,3,4/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2/rA:42ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s7;s3s8;s5;s5;s3;s12;s4s13;s12;s13;s14;s4s15;s16;s1s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7997.inp" -scrdir="/scratch/" chk=000223166.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 000223166 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 35 14 14 14 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 34.9688527 14.0030740 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 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 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 6 7 28 9 12 37 14 18 6 10 11 21 22 23 8 24 25 9 26 27 29 30 31 32 33 34 35 36 13 15 14 16 17 18 38 19 39 20 40 41 20 42 1.7283 1.4964 1.4962 1.026 1.4828 1.3988 1.0325 1.3887 1.3374 1.549 1.5319 1.5334 1.1189 1.1113 1.112 1.5377 1.1125 1.1147 1.5413 1.1072 1.1098 1.1132 1.1156 1.095 1.095 1.0973 1.0958 1.0963 1.0948 1.4519 1.3957 1.4265 1.4268 1.435 1.4158 1.084 1.3735 1.0936 1.3688 1.0924 1.0986 1.4222 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 9 9 12 14 6 6 6 10 10 11 2 2 2 5 5 22 2 2 2 8 8 24 7 7 7 9 9 26 3 3 3 8 8 29 5 5 5 31 31 32 5 5 5 34 34 35 3 3 13 12 12 14 4 4 13 12 12 18 13 13 19 14 14 20 4 4 15 16 16 20 1 1 17 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 28 28 12 37 37 18 10 11 21 11 21 21 5 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 15 15 14 16 16 13 17 17 18 38 38 19 39 39 20 40 40 15 41 41 20 42 42 17 19 19 111.5291 109.6843 109.6483 120.7081 111.5618 116.1722 117.8222 111.0988 109.4459 108.7388 110.8003 108.3637 108.3204 109.9362 112.7865 108.1441 109.7731 109.7264 106.3747 111.0053 113.1721 107.7599 109.0749 109.5606 106.1039 114.5326 110.1438 107.9851 108.5638 109.4606 105.7961 114.153 109.6597 106.3756 109.8315 109.8595 106.6496 111.8454 111.3977 110.8751 107.4476 107.3884 107.6774 111.8505 110.9989 111.8891 106.9614 107.6215 107.2596 118.9431 122.4306 118.4469 117.5585 123.6208 118.8205 122.7167 117.5591 119.7229 119.4493 121.3402 119.1956 121.1927 119.0348 119.7722 118.66 118.5637 122.7762 123.9763 116.2981 119.7256 118.8582 121.6219 119.5198 119.6559 117.6027 122.7411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 28 28 28 6 6 6 28 28 28 12 12 12 37 37 37 9 9 37 37 18 18 14 14 10 10 10 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 10 10 10 21 21 21 2 2 2 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 15 15 3 3 13 13 12 12 16 16 12 12 14 14 4 4 13 13 12 12 38 38 13 13 39 39 14 14 40 40 16 16 42 42 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 14 14 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 5 22 23 5 22 23 8 24 25 8 24 25 8 29 30 8 29 30 13 15 13 15 13 17 15 41 2 22 23 2 22 23 2 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 26 27 9 26 27 9 26 27 3 29 30 3 29 30 3 29 30 14 16 14 16 18 38 18 38 4 17 4 17 19 39 19 39 20 40 20 40 4 41 4 41 20 42 20 42 1 19 1 19 1 17 1 17 177.8272 54.96 -62.3913 56.1572 -66.71 175.9387 -178.4463 -55.4125 61.5825 -56.7555 66.2783 -176.7267 -70.5526 53.1599 168.1271 71.2892 -164.9983 -50.0312 159.1392 -25.8066 18.9491 -165.9967 -0.033 -179.6117 -0.0677 179.8433 68.339 -167.0367 -50.475 -168.9855 -44.3613 72.2004 -50.8361 73.7882 -169.6501 64.0635 -175.6693 -55.7694 -57.8263 62.4408 -177.6592 -176.537 -56.2698 63.6301 -59.9806 -179.3596 60.8573 62.8724 -56.5066 -176.2897 -178.3907 62.2303 -57.5529 -44.6345 78.0609 -166.8564 -169.9982 -47.3029 67.7798 74.2588 -163.0458 -47.9631 -39.6873 -163.3072 79.6856 -163.2334 73.1467 -43.8605 81.7287 -41.8913 -158.8985 173.2726 -6.8681 -1.9802 177.8791 -173.1528 5.4306 1.9248 -179.4917 1.0593 -179.3707 -178.807 0.763 179.5674 -0.6111 -0.575 179.2466 179.2115 -0.8535 -0.3804 179.5546 -0.9202 179.1717 -179.5342 0.5577 0.0007 -179.8685 -179.8196 0.3112 -179.9947 -0.2123 0.0732 179.8556 -179.8052 0.4082 0.0668 -179.7198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 236 252 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 12438 LenP2D= 39104. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.54D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00252 0.00300 0.00325 0.00384 0.00449 0.00505 0.00793 0.01401 0.01511 0.01621 0.01682 0.01745 0.01847 0.01913 0.01968 0.01974 0.02009 0.02079 0.02091 0.02128 0.02184 0.02226 0.02282 0.02295 0.03503 0.03618 0.03939 0.04037 0.04656 0.04727 0.04864 0.05100 0.05340 0.05392 0.05427 0.05510 0.05529 0.05575 0.05829 0.08321 0.09204 0.09256 0.09533 0.11438 0.12348 0.12776 0.12839 0.13823 0.14879 0.15419 0.15687 0.15988 0.16000 0.16000 0.16002 0.16005 0.16012 0.16025 0.16031 0.16062 0.16653 0.16999 0.18996 0.21196 0.22013 0.22350 0.22441 0.22787 0.22922 0.23341 0.23427 0.24426 0.24943 0.25027 0.25929 0.26937 0.27695 0.27997 0.29144 0.29203 0.30331 0.31691 0.31881 0.32061 0.32139 0.32316 0.32381 0.32452 0.32583 0.32663 0.32900 0.32967 0.33840 0.33999 0.34104 0.34156 0.34200 0.34257 0.34301 0.34455 0.34524 0.34770 0.34996 0.35456 0.35915 0.36746 0.38071 0.38697 0.40472 0.41718 0.42438 0.42958 0.43807 0.44663 0.46332 0.47530 0.48374 0.50894 0.55873 RFO step: Lambda=-7.88039927D-08. 1 2 3 0.00185429 0.00000116 0.00000000 0.00000082 0.00000037 0.00000037 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 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 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 3.45318 2.80703 2.80877 1.95104 2.77247 2.61134 1.93669 2.62897 2.55340 2.92615 2.92120 2.92250 2.10244 2.11342 2.09603 2.92183 2.11046 2.09168 2.94242 2.09551 2.09082 2.08625 2.08676 2.09407 2.08928 2.08783 2.09221 2.08839 2.09036 2.75791 2.67544 2.73843 2.70312 2.70934 2.68368 2.06549 2.64407 2.07123 2.62651 2.06483 2.07388 2.68841 2.06639 1.98983 1.92444 1.93694 2.19004 1.95112 2.08524 2.02294 1.94952 1.91971 1.87964 1.93946 1.88820 1.88489 1.95922 1.95412 1.87997 1.90193 1.90394 1.86145 1.95722 1.96843 1.86890 1.90530 1.90232 1.85770 1.95967 1.93218 1.88507 1.88967 1.93136 1.86375 1.97808 1.92200 1.86435 1.92931 1.90246 1.86283 1.92506 1.93984 1.93612 1.87988 1.89184 1.88935 1.93184 1.93719 1.94671 1.87880 1.88259 1.88418 2.09494 2.14590 2.04225 2.05849 2.15292 2.07177 2.16155 2.04082 2.08082 2.09367 2.11720 2.07226 2.12099 2.10966 2.05236 2.08776 2.05522 2.14020 2.18726 2.01885 2.07702 2.07031 2.11411 2.09873 2.08707 2.06150 2.13460 -3.09699 1.04044 -1.00070 0.99396 -1.15179 3.09025 3.10965 -1.01398 1.02374 -0.98792 1.17164 -3.07382 -1.48371 0.68757 2.70406 1.29735 -2.81455 -0.79806 3.03803 -0.11858 0.28220 -2.87441 0.00256 3.13991 0.01302 -3.13981 1.11822 -2.99008 -0.96409 -3.00281 -0.82793 1.19806 -0.95271 1.22217 -3.03502 1.12021 -3.07918 -0.97615 -1.03078 1.05302 -3.12713 -3.09715 -1.01335 1.08968 -1.07039 3.12764 1.02580 1.09760 -0.98756 -3.08940 -3.11722 1.08080 -1.02104 -0.76934 1.34488 -2.90356 -2.96381 -0.84959 1.18515 1.29690 -2.87208 -0.83733 -0.69917 -2.86649 1.37441 -2.83762 1.27825 -0.76404 1.40857 -0.75874 -2.80103 -3.13659 0.00739 0.01915 -3.12006 -3.13258 0.02033 -0.00558 -3.13586 -0.01859 3.12732 3.12073 -0.01654 -3.13008 0.03191 0.01392 -3.10728 -3.13067 0.00768 0.00689 -3.13794 -0.01160 3.14158 3.11897 -0.01103 -0.00139 -3.13438 3.12046 -0.01254 3.14089 0.00603 0.00270 -3.13216 3.13931 -0.00892 -0.01080 3.12415 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00005 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 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0.00004 -0.00001 -0.00002 -0.00004 -0.00004 -0.00002 -0.00006 -0.00004 -0.00009 0.00003 0.00004 -0.00009 -0.00007 -0.00008 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00007 0.00001 -0.00012 0.00005 -0.00006 0.00001 -0.00011 0.00008 -0.00010 -0.00005 -0.00007 0.00006 0.00004 -0.00001 0.00004 0.00000 0.00006 -0.00008 0.00000 0.00001 0.00001 0.00004 -0.00013 -0.00001 0.00002 0.00009 -0.00001 -0.00011 0.00018 0.00005 0.00001 -0.00026 0.00014 -0.00016 0.00017 -0.00009 0.00002 -0.00003 0.00011 -0.00004 -0.00006 -0.00001 0.00001 0.00002 0.00008 -0.00001 -0.00006 0.00000 0.00001 -0.00001 0.00007 0.00002 0.00004 -0.00005 0.00005 0.00000 -0.00005 0.00001 -0.00002 0.00002 0.00003 0.00002 -0.00005 0.00003 0.00016 -0.00018 0.00003 -0.00008 0.00004 0.00006 -0.00002 -0.00004 0.00003 -0.00009 0.00006 0.00000 0.00005 -0.00005 0.00052 0.00047 0.00048 0.00064 0.00060 0.00060 -0.00016 -0.00020 -0.00029 -0.00023 -0.00027 -0.00036 -0.00018 -0.00015 0.00001 -0.00026 -0.00022 -0.00006 -0.00058 -0.00003 -0.00046 0.00009 -0.00001 0.00012 -0.00022 -0.00023 -0.00103 -0.00095 -0.00094 -0.00107 -0.00099 -0.00098 -0.00102 -0.00095 -0.00093 -0.00034 -0.00039 -0.00033 -0.00024 -0.00028 -0.00023 -0.00030 -0.00035 -0.00030 -0.00017 -0.00014 -0.00019 -0.00026 -0.00024 -0.00028 -0.00023 -0.00020 -0.00024 -0.00091 -0.00085 -0.00055 -0.00079 -0.00072 -0.00043 -0.00084 -0.00077 -0.00048 0.00102 0.00090 0.00078 0.00085 0.00074 0.00062 0.00083 0.00072 0.00060 0.00014 0.00007 -0.00037 -0.00045 -0.00036 -0.00041 0.00017 0.00013 0.00031 0.00017 0.00038 0.00024 -0.00014 -0.00038 -0.00022 -0.00045 -0.00020 -0.00013 -0.00007 0.00000 0.00014 0.00015 0.00019 0.00019 0.00001 -0.00008 0.00025 0.00015 -0.00007 -0.00014 -0.00014 -0.00021 0.00010 0.00017 0.00019 0.00026 3.45318 2.80701 2.80882 1.95101 2.77239 2.61121 1.93671 2.62904 2.55346 2.92603 2.92125 2.92252 2.10245 2.11344 2.09604 2.92193 2.11044 2.09170 2.94235 2.09551 2.09078 2.08629 2.08675 2.09404 2.08924 2.08779 2.09219 2.08833 2.09032 2.75782 2.67547 2.73847 2.70303 2.70927 2.68360 2.06547 2.64407 2.07123 2.62648 2.06485 2.07388 2.68834 2.06640 1.98971 1.92449 1.93688 2.19005 1.95101 2.08532 2.02284 1.94946 1.91964 1.87970 1.93950 1.88819 1.88493 1.95922 1.95418 1.87990 1.90193 1.90395 1.86145 1.95726 1.96831 1.86890 1.90532 1.90241 1.85769 1.95957 1.93235 1.88512 1.88969 1.93110 1.86389 1.97792 1.92217 1.86426 1.92932 1.90243 1.86294 1.92502 1.93978 1.93611 1.87990 1.89186 1.88943 1.93183 1.93713 1.94671 1.87881 1.88258 1.88425 2.09496 2.14594 2.04220 2.05854 2.15292 2.07172 2.16155 2.04079 2.08083 2.09370 2.11722 2.07221 2.12101 2.10982 2.05218 2.08779 2.05514 2.14025 2.18732 2.01884 2.07698 2.07034 2.11402 2.09879 2.08707 2.06155 2.13455 -3.09647 1.04092 -1.00022 0.99461 -1.15119 3.09085 3.10949 -1.01419 1.02345 -0.98815 1.17137 -3.07418 -1.48389 0.68743 2.70407 1.29709 -2.81477 -0.79813 3.03745 -0.11861 0.28174 -2.87432 0.00254 3.14004 0.01280 -3.14004 1.11719 -2.99103 -0.96503 -3.00388 -0.82892 1.19708 -0.95373 1.22123 -3.03595 1.11987 -3.07957 -0.97647 -1.03101 1.05273 -3.12736 -3.09745 -1.01370 1.08939 -1.07056 3.12749 1.02561 1.09734 -0.98780 -3.08968 -3.11745 1.08060 -1.02128 -0.77025 1.34403 -2.90412 -2.96460 -0.85032 1.18472 1.29606 -2.87285 -0.83781 -0.69816 -2.86559 1.37519 -2.83677 1.27899 -0.76342 1.40940 -0.75803 -2.80043 -3.13645 0.00745 0.01877 -3.12051 -3.13294 0.01992 -0.00541 -3.13573 -0.01828 3.12749 3.12111 -0.01630 -3.13022 0.03153 0.01370 -3.10774 -3.13087 0.00755 0.00683 -3.13794 -0.01146 -3.14146 3.11916 -0.01084 -0.00137 -3.13446 3.12070 -0.01239 3.14082 0.00589 0.00256 -3.13237 3.13941 -0.00875 -0.01061 3.12442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.009764 0.001854 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.298937e-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 1 2 2 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 6 7 28 9 12 37 14 18 6 10 11 21 22 23 8 24 25 9 26 27 29 30 31 32 33 34 35 36 13 15 14 16 17 18 38 19 39 20 40 41 20 42 1.8273 1.4854 1.4863 1.0324 1.4671 1.3819 1.0249 1.3912 1.3512 1.5484 1.5458 1.5465 1.1126 1.1184 1.1092 1.5462 1.1168 1.1069 1.5571 1.1089 1.1064 1.104 1.1043 1.1081 1.1056 1.1048 1.1071 1.1051 1.1062 1.4594 1.4158 1.4491 1.4304 1.4337 1.4201 1.093 1.3992 1.096 1.3899 1.0927 1.0975 1.4226 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 9 9 12 14 6 6 6 10 10 11 2 2 2 5 5 22 2 2 2 8 8 24 7 7 7 9 9 26 3 3 3 8 8 29 5 5 5 31 31 32 5 5 5 34 34 35 3 3 13 12 12 14 4 4 13 12 12 18 13 13 19 14 14 20 4 4 15 16 16 20 1 1 17 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 28 28 12 37 37 18 10 11 21 11 21 21 5 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 8 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 13 15 15 14 16 16 13 17 17 18 38 38 19 39 39 20 40 40 15 41 41 20 42 42 17 19 19 114.0088 110.2623 110.9783 125.4803 111.7909 119.4755 115.906 111.6991 109.9912 107.6953 111.1229 108.1858 107.9963 112.255 111.963 107.7145 108.9726 109.0879 106.653 112.1407 112.783 107.0804 109.1659 108.9947 106.4382 112.2809 110.7055 108.0065 108.2704 110.6589 106.785 113.3356 110.1227 106.8195 110.5411 109.003 106.7324 110.2978 111.1446 110.9314 107.7094 108.3947 108.2519 110.6863 110.9931 111.538 107.6473 107.8644 107.9557 120.0314 122.951 117.0123 117.9426 123.3534 118.7039 123.8474 116.9302 119.2219 119.9583 121.3068 118.7317 121.5237 120.8747 117.5918 119.6196 117.7555 122.6246 125.3206 115.6716 119.0047 118.62 121.1297 120.2485 119.5803 118.1153 122.3034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 28 28 28 6 6 6 28 28 28 12 12 12 37 37 37 9 9 37 37 18 18 14 14 10 10 10 11 11 11 21 21 21 6 6 6 11 11 11 21 21 21 6 6 6 10 10 10 21 21 21 2 2 2 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 3 3 15 15 3 3 13 13 12 12 16 16 12 12 14 14 4 4 13 13 12 12 38 38 13 13 39 39 14 14 40 40 16 16 42 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 14 14 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 5 22 23 5 22 23 8 24 25 8 24 25 8 29 30 8 29 30 13 15 13 15 13 17 15 41 2 22 23 2 22 23 2 22 23 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 9 26 27 9 26 27 9 26 27 3 29 30 3 29 30 3 29 30 14 16 14 16 18 38 18 38 4 17 4 17 19 39 19 39 20 40 20 40 4 41 4 41 20 42 20 42 1 19 1 19 1 17 1 -177.4443 59.613 -57.3359 56.9499 -65.9928 177.0583 178.1696 -58.0969 58.6561 -56.6035 67.13 -176.1169 -85.0103 39.3951 154.9312 74.3327 -161.2618 -45.7257 174.0663 -6.794 16.1689 -164.6915 0.1464 179.9039 0.7462 -179.8981 64.0693 -171.3191 -55.2384 -172.0485 -47.4368 68.6439 -54.5863 70.0253 -173.8939 64.1833 -176.424 -55.929 -59.0592 60.3335 -179.1715 -177.4535 -58.0608 62.4342 -61.3288 179.2004 58.7738 62.8878 -56.583 -177.0096 -178.6037 61.9254 -58.5011 -44.0797 77.0558 -166.362 -169.8138 -48.6782 67.904 74.3067 -164.5578 -47.9756 -40.0597 -164.2378 78.7479 -162.5837 73.2382 -43.7761 80.7052 -43.4729 -160.4872 -179.7134 0.4232 1.097 -178.7665 -179.4835 1.1647 -0.3196 -179.6714 -1.0654 179.1824 178.8046 -0.9476 -179.3402 1.8282 0.7973 -178.0343 -179.3742 0.4403 0.395 -179.7905 -0.6647 -180.0007 178.7038 -0.6323 -0.0794 -179.5869 178.789 -0.7185 179.9596 0.3457 0.1546 -179.4593 179.8694 -0.5113 -0.6186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 269.6442999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74381 1.22405 0.97428 1.01006 1.08627 0.92496 1.79863 1.78897 1.80144 0.22734 0.22791 0.22763 0.87460 0.75408 0.90468 0.85665 0.64725 0.94390 1.15945 0.83089 0.83876 0.79397 1.05257 0.92043 1.04394 0.26011 0.12250 0.30081 1.15919 0.83105 0.82086 0.78168 0.96772 0.96785 1.15361 0.12232 0.16106 0.41117 1.15971 0.83034 0.88319 0.75043 1.11009 0.91717 0.91046 0.29761 -0.11090 0.29475 1.17434 0.81416 0.72591 0.53810 0.87658 0.87015 0.86274 0.07740 0.06416 0.05193 1.17437 0.81420 0.73198 0.63553 0.92005 0.81556 0.88065 0.20031 0.05763 0.12349 1.17434 0.81424 0.72942 0.62896 0.90770 0.85366 0.86225 0.20366 0.07237 0.12693 1.17428 0.81418 0.72357 0.62178 0.90497 0.88541 0.87602 0.18310 0.14056 0.10518 1.17433 0.81425 0.73108 0.63795 0.86840 0.84876 0.90639 0.15954 0.15160 0.14665 1.17423 0.81430 0.72700 0.67836 0.89810 0.91968 0.90150 0.18475 0.21401 0.18900 1.17423 0.81430 0.72619 0.68660 0.91442 0.89394 0.91157 0.21135 0.17732 0.20538 1.17440 0.81393 0.77008 0.29870 0.84036 0.95586 0.77688 -0.00739 -0.11317 0.11347 1.17424 0.81380 0.74694 0.46111 0.90014 0.90944 0.83346 -0.13579 -0.11268 0.15611 1.17437 0.81381 0.76375 0.39896 0.88984 0.89381 0.80066 0.08028 0.01657 0.19072 1.17424 0.81410 0.74282 0.51143 0.90114 0.92484 0.84351 0.05873 0.10988 0.24485 1.17433 0.81394 0.75076 0.53796 0.91467 0.92341 0.79646 0.16191 0.01461 0.23582 1.17434 0.81396 0.75226 0.53102 0.92610 0.90571 0.79984 0.19384 -0.00026 0.20729 1.17442 0.81409 0.76765 0.50493 0.89198 0.92268 0.77180 0.18721 0.14199 0.21861 1.17434 0.81403 0.74952 0.52952 0.88023 0.95518 0.79977 0.01408 0.17260 0.19085 1.17438 0.81395 0.75445 0.61554 0.89925 0.85244 0.84638 0.02579 -0.05956 0.21245 0.51344 0.30151 0.51617 0.28732 0.51361 0.27789 0.51506 0.27655 0.51278 0.25502 0.51343 0.27975 0.51204 0.25518 0.51001 0.24903 0.51309 0.27130 0.51149 0.26323 0.51472 0.28033 0.51529 0.26471 0.51301 0.25958 0.51388 0.27286 0.51434 0.26469 0.51580 0.26709 0.48960 0.19189 0.51956 0.25632 0.51991 0.26845 0.50790 0.20681 0.51711 0.24998 0.51483 0.23034 -7.3866 1.5661 -0.5948 7.5742 -130.1125 -121.4528 -132.2378 -1.6995 -2.3800 0.4263 -2.1781 6.4816 -4.3034 -1.6995 -2.3800 0.4263 -65.5976 130.7123 -51.3568 -13.6022 36.4130 -28.9826 2.1819 26.5437 -27.5979 -0.1288 -6655.0570 -3553.0595 -627.8627 -19.0216 -286.8391 120.8703 144.3785 -287.8137 134.4956 -1760.0321 -1224.9006 -731.4145 38.3106 -90.5250 5.2648 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.6442999999999 AuxInfo=1/0/N:10,11,8,19,16,15,7,9,18,17,6,5,20,13,12,14,1,2,3,4/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2/rA:42ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s7;s3s8;s5;s5;s3;s12;s4s13;s12;s13;s14;s4s15;s16;s1s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.440916 0.000000 6.938118 3.014728 0.000000 5.191156 6.840434 4.292829 0.000000 8.519394 2.519202 4.870743 8.418515 0.000000 8.271996 1.485416 4.117190 7.513238 1.548450 0.000000 8.521465 1.486335 2.886861 6.189804 3.866419 2.492444 0.000000 9.018032 2.516360 2.527187 5.869322 5.032242 3.863176 1.546168 0.000000 8.394239 2.897163 1.467126 5.287765 5.143531 4.306985 2.576946 1.557061 0.000000 7.528245 3.069555 4.426845 7.809920 1.545833 2.560725 4.416739 5.344399 5.010311 0.000000 8.899909 3.863671 6.250072 9.444367 1.546522 2.535117 5.025653 6.355220 6.606977 2.550368 0.000000 6.114513 4.147610 1.381859 2.911017 5.909162 5.065560 3.733665 3.370341 2.532873 5.381233 7.157741 0.000000 4.655821 4.805142 2.461317 2.506210 6.060900 5.367665 4.587581 4.604485 3.848478 5.328432 7.119848 1.459423 0.000000 4.128393 6.141300 3.760619 1.391190 7.404375 6.646636 5.738453 5.683711 5.023365 6.681064 8.361371 2.492358 1.449114 0.000000 6.844453 5.129379 2.458096 2.461985 7.148763 6.164059 4.390913 3.664032 3.006811 6.738338 8.408334 1.415779 2.451781 2.781650 0.000000 4.097720 4.610493 2.937473 3.779110 5.263880 4.861289 4.791890 5.148187 4.396767 4.331718 6.190564 2.543929 1.430430 2.477332 3.791801 0.000000 2.788998 7.058600 4.946591 2.407835 7.941316 7.322609 6.791961 6.940796 6.303650 7.110874 8.709626 3.805181 2.486776 1.433720 4.215250 2.836137 0.000000 6.405107 6.369460 3.739856 1.351200 8.257905 7.259670 5.579218 4.978385 4.424870 7.778387 9.414908 2.455466 2.788683 2.324583 1.420143 4.215525 3.624888 0.000000 2.795227 5.765551 4.336110 4.248408 5.997972 5.748338 5.998594 6.488529 5.795094 4.975797 6.661957 3.821506 2.469158 2.859104 4.919012 1.399182 2.463553 5.031793 0.000000 1.827346 6.879958 5.148116 3.682661 7.320507 6.921272 6.878184 7.254038 6.595957 6.374506 7.945966 4.287203 2.828683 2.440719 5.059183 2.426637 1.389891 4.764641 1.422647 0.000000 9.489206 2.706136 5.216073 9.082914 1.112561 2.163969 4.120440 5.100008 5.214861 2.168158 2.166265 6.404361 6.745068 8.141015 7.579165 6.045644 8.785132 8.791161 6.886799 8.225588 0.000000 9.113759 2.167918 4.994197 8.263969 2.185063 1.118375 2.790500 4.233840 4.992994 3.514689 2.666222 5.906001 6.271268 7.479588 6.879714 5.852330 8.163363 7.959771 6.700585 7.806297 2.557266 0.000000 7.328947 2.106979 4.006995 6.856335 2.179742 1.109174 2.702752 4.127363 4.513078 2.758394 2.838034 4.692672 4.752117 5.926091 5.823009 4.186226 6.478388 6.762844 4.938769 6.041203 3.080755 1.786618 0.000000 9.331947 2.177624 3.981676 6.996975 4.245973 2.791260 1.116805 2.184422 3.527964 5.100023 5.190275 4.738515 5.567278 6.623360 5.246589 5.778326 7.645391 6.361384 6.911517 7.746938 4.426430 2.624124 3.085278 0.000000 7.590966 2.097801 2.735178 5.395830 4.120883 2.702449 1.106869 2.174822 2.930781 4.489384 5.145191 3.226280 3.850641 4.894397 3.931628 4.086851 5.871373 4.948249 5.204914 5.978083 4.632539 3.104568 2.438057 1.781020 0.000000 10.092165 2.928071 3.436559 6.887447 5.354168 4.288860 2.198338 1.108897 2.176393 5.820435 6.679751 4.382381 5.660680 6.753789 4.583596 6.161073 8.028205 5.912379 7.514219 8.328481 5.197858 4.497783 4.780234 2.460946 3.089861 0.000000 9.047724 3.436949 2.971467 5.437149 5.933043 4.636577 2.161580 1.106415 2.205489 6.241588 7.169322 3.380851 4.633806 5.479404 3.289633 5.417835 6.783072 4.454203 6.711090 7.280878 6.095846 4.917588 4.718413 2.543468 2.404915 1.778319 0.000000 9.361719 1.032447 3.567761 7.630812 2.716604 2.081981 2.091394 2.721713 3.089345 3.388511 4.097541 4.831860 5.624109 6.988499 5.729892 5.451502 7.959092 7.051159 6.637671 7.788906 2.462287 2.511917 2.975385 2.540659 2.973399 2.737484 3.762434 0.000000 8.810820 3.986331 2.117951 5.159692 6.233439 5.405527 3.516658 2.202171 1.103995 6.033038 7.706921 2.748657 4.175819 5.150619 2.739299 4.964395 6.516208 4.114658 6.345636 6.989583 6.263010 6.057812 5.582981 4.361349 3.811771 2.608305 2.457302 4.101177 0.000000 8.884134 2.782167 2.075917 6.195252 4.761038 4.205131 2.969581 2.182562 1.104265 4.593499 6.289579 3.352576 4.518756 5.802595 3.990370 4.802210 7.001459 5.399329 6.177611 7.133612 4.642530 4.927103 4.624581 3.880110 3.544161 2.395447 3.085724 2.666553 1.772052 0.000000 6.545100 3.513676 4.475385 7.311654 2.192266 2.848072 4.642676 5.657568 5.325677 1.108133 2.794193 5.180130 4.849546 6.094183 6.571259 3.696404 6.350070 7.455148 4.119364 5.504157 3.095032 3.808261 2.592821 5.348826 4.445067 6.299704 6.422534 4.084446 6.331003 5.110334 0.000000 8.028677 4.048488 5.332159 8.693654 2.201127 3.525715 5.454524 6.311889 5.880487 1.105601 2.816332 6.297552 6.189745 7.522900 7.667441 5.101069 7.863456 8.699938 5.600504 7.021053 2.506001 4.362191 3.795448 6.108961 5.585221 6.703759 7.253644 4.189616 6.857510 5.331599 1.787644 0.000000 7.479997 2.720269 3.566790 7.203061 2.197850 2.790472 4.026395 4.676526 4.112311 1.104834 3.516005 4.620857 4.739490 6.153414 5.952258 3.904840 6.739630 7.062947 4.776113 6.151065 2.531096 3.845081 3.054945 4.868394 4.173668 5.154326 5.605669 2.981787 5.080301 3.627588 1.794798 1.791130 0.000000 8.125631 4.214899 6.303194 9.054139 2.197089 2.798234 5.202469 6.608706 6.857985 2.830949 1.107147 7.026316 6.795189 7.924212 8.287015 5.801160 8.129328 9.162260 6.092004 7.303207 3.096505 2.986059 2.651670 5.394791 5.085198 7.085524 7.310457 4.679985 7.952949 6.691242 2.621419 3.210754 3.835654 0.000000 9.305519 4.699560 6.945343 10.194842 2.199461 3.506333 5.974849 7.215810 7.322312 2.784360 1.105127 7.887656 7.793024 9.051584 9.190037 6.752345 9.328868 10.204461 7.130687 8.461840 2.526496 3.705351 3.838859 6.197070 6.131866 7.495979 8.089756 4.812219 8.404446 6.887130 3.111242 2.596488 3.809880 1.785758 0.000000 9.767400 4.132617 6.820676 10.058968 2.207128 2.789992 5.146543 6.525201 7.005660 3.521340 1.106169 7.754813 7.831835 9.056523 8.917543 7.021620 9.468914 9.950977 7.551714 8.784621 2.512740 2.454528 3.230490 5.072985 5.364902 6.732897 7.302967 4.256640 8.102770 6.709662 3.826093 3.821459 4.375968 1.789071 1.788474 0.000000 6.697240 2.424165 1.024851 4.874906 3.931189 3.322256 2.731254 2.878853 2.078245 3.416682 5.291348 2.086514 2.659574 4.087219 3.362679 2.609675 5.067064 4.534299 3.960375 4.994507 4.358699 4.303884 3.204533 3.839316 2.575346 3.739079 3.519312 3.075327 2.968112 2.305384 3.458613 4.346320 2.609557 5.341093 5.955141 5.928520 0.000000 7.933863 5.182288 2.744731 3.417906 7.418360 6.380126 4.324231 3.267407 2.717159 7.146589 8.747735 2.192552 3.463439 3.871971 1.093009 4.719335 5.304884 2.168828 5.927221 6.141663 7.712113 7.007625 6.200559 5.087894 4.097022 4.011393 2.784057 5.628758 2.147116 3.720316 7.128527 8.074578 6.304580 8.740081 9.546837 9.169500 3.742414 0.000000 4.935067 3.846696 2.651477 4.696442 4.296157 4.070442 4.323736 4.781863 4.009440 3.282531 5.309289 2.809301 2.203754 3.481449 4.203934 1.096046 3.931451 4.914412 2.140006 3.409987 5.029166 5.131220 3.545587 5.335638 3.805758 5.702458 5.264378 4.618468 4.735670 4.197717 2.761186 4.050107 2.813795 5.045815 5.820021 6.177021 1.997279 4.969048 0.000000 2.957672 8.063906 5.892635 2.587148 9.000075 8.333226 7.694680 7.784728 7.189199 8.194565 9.731537 4.660460 3.464503 2.169922 4.813366 3.928554 1.092660 3.931553 3.465447 2.182484 9.854670 9.131419 7.462199 8.499919 6.745503 8.871251 7.515395 8.970639 7.305013 7.944510 7.413740 8.944082 7.831548 9.110374 10.363828 10.468028 6.094389 5.868853 5.023977 0.000000 7.268269 7.197176 4.627803 2.077244 9.215170 8.151765 6.280479 5.526887 5.078544 8.801327 10.388501 3.442702 3.886104 3.308532 2.175458 5.312339 4.482884 1.097451 6.092838 5.718807 9.703546 8.784985 7.692565 6.968433 5.711045 6.362003 4.852233 7.823305 4.589605 6.077430 8.514766 9.732502 8.062252 10.155827 11.205221 10.872700 5.493466 2.477720 6.001905 4.584678 0.000000 2.912098 6.012220 5.007224 5.341052 5.777934 5.779871 6.462797 7.103257 6.428588 4.658531 6.265106 4.716605 3.464472 3.952364 5.909124 2.176088 3.445212 6.107624 1.093487 2.187911 6.699110 6.733822 4.986662 7.343411 5.732605 8.079075 7.441620 6.847277 7.075089 6.667292 3.709311 5.124592 4.646281 5.646810 6.602316 7.221971 4.448762 6.877527 2.472425 4.361738 7.176143 0.000000 0.3452167 0.1802391 0.1253765 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= 245 245 245 246 246 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14196 NPrTT= 70610 LenC2= 12375 LenP2D= 38801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.08D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1245.67485875750 -1245.78302917717 -0.108170419669 -1246.01384958960 -0.230820412432 -1245.99205647196 0.021793117648 -1246.05195515753 -0.059898685573 -1246.05542792676 -0.003472769226 -1246.05555680909 -0.000128882338 -1246.05561064729 -0.000053838192 -1246.05561462418 -0.000003976895 -1246.05562265912 -0.000008034943 -1246.05562322903 -0.000000569902 -1246.05562308364 0.000000145390 -1246.05562333973 -0.000000256096 -1246.05562334611 -0.000000006379 -1246.05562334674 -0.000000000627 -1246.05562334690 -0.000000000162 -1246.05562334686 0.000000000039 -1246.05562335 17 1.241225698917e+03 -6.191002595355e+03 2.067793832263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.90609684e+00 6.16164441e-01 -2.33997291e-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 17 7 7 7 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 0.021994977 -0.038468082 0.010138410 0.006388757 -0.003068512 0.016866107 -0.003454790 0.003332756 0.011980355 0.014342891 -0.007017241 0.005223112 0.000072408 0.001216457 0.005342623 0.001572199 0.001697677 -0.011288961 0.005654848 -0.004067242 -0.005635036 0.001882716 0.007971441 0.009019572 -0.000271918 -0.003638103 -0.015908638 0.000766941 0.003931770 -0.005520644 -0.004190746 -0.001874826 -0.002088966 -0.011967000 -0.012002863 -0.013997815 -0.005081486 0.001850932 -0.002267118 0.010602349 0.004936126 0.006081660 0.004611749 0.007483206 0.003167936 -0.011696051 0.015487492 -0.005581340 0.002705824 0.020456263 0.000599214 -0.002782755 0.004467402 0.000403046 0.004519660 -0.010097365 0.002167042 -0.019091433 0.010415456 -0.008479189 0.003095249 -0.001114126 0.003008196 -0.002812401 0.002481909 0.001766062 -0.001349483 0.000825120 -0.001685463 -0.002090196 -0.000266241 0.001207290 -0.003720458 0.001133955 -0.002806407 -0.001058162 0.000629922 -0.001344967 -0.001292158 -0.001105173 0.000108945 -0.005036195 0.001864824 -0.003389878 -0.003101165 -0.005078304 0.000043200 0.004963584 0.001247500 0.004751753 0.004338679 -0.004940845 0.005498925 -0.003684582 -0.004023522 -0.004576535 0.002024768 0.004328380 -0.002412097 0.006073041 -0.002658882 0.003391973 -0.002841212 -0.003840147 -0.004292602 -0.004882349 0.003024090 0.004962065 -0.000303112 0.006393673 -0.001814985 -0.001830807 0.005341259 -0.001388268 -0.000918193 -0.004358862 -0.000725921 -0.000162890 0.000935124 0.000143239 -0.000402739 -0.000674875 -0.000144673 -0.001588357 -0.003157524 -0.000521220 0.038468082 0.007190242 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1246.06582067237 -1246.06586076714 -0.000040094774 -1246.06610504062 -0.000244273477 -1246.06610274874 0.000002291881 -1246.06610629711 -0.000003548374 -1246.06610633148 -0.000000034362 -1246.06610658128 -0.000000249805 -1246.06610658507 -0.000000003789 -1246.06610658526 -0.000000000189 -1246.06610658531 -0.000000000056 -1246.06610658533 -0.000000000017 -1246.06610659 11 1.240681982203e+03 -6.152102188556e+03 2.048670026772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428563. IVT= 212170 IEndB= 212170 NGot= 939524096 MDV= 431192546 LenX= 431192546 LenY= 431128601 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= 31878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.695380 -14.021047 -14.000295 -13.977391 -9.962926 -9.962644 -9.943694 -9.939891 -9.934103 -9.929086 -9.927156 -9.922396 -9.919900 -9.918058 -9.915379 -9.912766 -9.908387 -9.900076 -9.891804 -9.889498 -9.174404 -7.000105 -6.986501 -6.986115 -0.872793 -0.848449 -0.836179 -0.798362 -0.752754 -0.736363 -0.721512 -0.693772 -0.678302 -0.665721 -0.632298 -0.621902 -0.597987 -0.582420 -0.563497 -0.552833 -0.531186 -0.515021 -0.499641 -0.470500 -0.457180 -0.444245 -0.439239 -0.429463 -0.415996 -0.413879 -0.403195 -0.400157 -0.394084 -0.390926 -0.377749 -0.372591 -0.368897 -0.363418 -0.355492 -0.351981 -0.343923 -0.334273 -0.327969 -0.323563 -0.321719 -0.315513 -0.308436 -0.300504 -0.293734 -0.291850 -0.288706 -0.273473 -0.261709 -0.229182 -0.215640 -0.194662 -0.192552 -0.176997 -0.071518 -0.045590 -0.009076 -0.008594 0.033684 0.043783 0.052912 0.074170 0.075479 0.090532 0.093925 0.097323 0.110300 0.115096 0.118224 0.128022 0.130168 0.131971 0.135158 0.138766 0.142609 0.147281 0.151595 0.160245 0.162599 0.164845 0.169022 0.172980 0.183041 0.183882 0.185908 0.191501 0.196799 0.205914 0.208656 0.214575 0.222128 0.227684 0.238813 0.241621 0.247287 0.253427 0.262241 0.267317 0.267781 0.276752 0.279250 0.289356 0.296408 0.297723 0.305420 0.312896 0.313891 0.318475 0.328376 0.337694 0.338369 0.345180 0.346955 0.350107 0.354691 0.356152 0.361723 0.372050 0.376964 0.382965 0.390581 0.393719 0.398382 0.405060 0.406187 0.419108 0.423471 0.427113 0.433859 0.435622 0.452102 0.453397 0.459480 0.479628 0.482058 0.492799 0.503527 0.514322 0.525213 0.535330 0.553951 0.558925 0.564688 0.597429 0.601312 0.625381 0.630111 0.651752 0.656142 0.662436 0.675130 0.687417 0.706291 0.725950 0.754620 0.772171 0.777284 0.786250 0.796240 0.815946 0.819591 0.858214 0.866576 0.888604 0.909630 0.915196 0.923724 0.942754 0.951016 0.962391 0.976086 0.982831 0.993030 1.006330 1.020818 1.034397 1.035893 1.041699 1.059415 1.068876 1.078563 1.099592 1.103384 1.113377 1.123975 1.139474 1.146463 1.159285 1.168936 1.180175 1.205702 1.227759 1.245561 1.266088 1.271189 1.292309 1.325461 1.333977 1.355948 1.426147 1.453121 1.502819 1.529384 1.612909 5.882380 5.916263 5.918177 8.813937 22.265945 22.471785 22.480113 22.524665 22.550570 22.580449 22.583819 22.611566 22.616860 22.631267 22.641052 22.660760 22.682280 22.709178 22.730674 22.785569 31.497794 31.550128 31.570345 217.715257 137.016899 22.045427 22.049178 22.046075 15.956398 15.956154 15.958892 15.954128 15.958963 15.958756 15.955321 15.952929 15.954112 15.954691 15.959711 15.957467 15.953244 15.953871 15.957150 15.957131 21.398077 20.479131 20.497437 20.497541 1.783327 1.815763 1.772584 2.023920 2.084901 1.496153 1.665449 1.596475 1.704380 1.903722 1.559151 1.340102 1.513711 1.551621 1.623046 1.463040 1.460184 1.347556 1.280035 1.458347 1.450807 1.085739 1.225103 1.231374 1.209977 1.270648 1.316797 1.326389 1.277971 1.250033 1.221768 1.252857 1.292631 1.498069 1.214972 1.161782 1.048742 1.162701 1.361927 1.358219 1.340841 1.260171 1.540098 1.263535 1.208368 1.295185 1.305005 1.719421 2.391631 1.247010 1.668678 1.675853 1.825511 1.609026 1.539560 1.522548 2.172448 2.147400 1.293928 1.626179 1.215452 1.097773 1.144932 1.127819 1.166836 1.119264 1.324392 1.309748 1.055612 1.367333 1.386600 1.410191 1.490520 1.195977 1.418613 1.085019 1.232521 1.377435 1.226806 1.393936 1.178866 1.276748 1.335852 1.250377 1.221715 1.138674 1.488905 1.500391 1.293672 1.386510 1.526591 1.484594 1.243263 1.692323 1.370475 1.479746 1.413390 1.391971 1.382013 1.383042 1.386727 1.354935 1.683694 1.594276 1.334861 1.428414 1.506599 1.677740 1.512342 1.551619 2.095254 1.777093 1.502784 1.575884 1.678296 1.745306 1.858980 1.928017 1.989092 1.686078 2.470788 2.009480 2.179907 1.823856 1.995210 1.919117 2.149738 1.868413 1.767981 2.163805 2.375523 2.119372 2.433953 1.805115 2.146187 2.368231 1.752949 1.914288 2.460230 2.451009 2.739813 2.352753 2.174459 2.012352 1.933000 2.609454 3.440643 2.509148 2.694520 2.078308 2.401038 2.512347 2.861117 2.434062 2.306545 2.550411 2.407284 2.429244 2.354838 2.695126 2.651284 2.801214 2.772460 2.773911 2.922391 2.789445 2.879215 2.883142 2.990003 2.834941 2.962640 2.702771 2.968794 2.945224 2.719766 2.784954 2.871850 2.853114 2.725069 2.742256 2.744113 2.776109 2.822089 2.665669 2.943318 3.094727 2.702789 2.864803 2.795835 2.820688 2.736746 2.755872 2.630941 2.898970 2.823528 2.703913 2.875738 2.837772 2.996854 3.060109 2.954406 3.934839 3.688219 3.723823 16.519563 16.516491 16.579463 34.858828 57.411171 57.408496 57.407527 57.412806 57.404806 57.396904 57.403016 57.399177 57.408235 57.397574 57.380145 57.374595 57.400061 57.399273 57.390890 57.381061 80.072680 80.070447 80.068980 561.918478 1.240681982203D+03 PT4157.300S Sun Dec 3 20:34:21 2017 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 Cl N N N 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 -0.016509 -0.323423 -0.376518 -0.042848 -0.055492 -0.353777 -0.373535 -0.429042 -0.438961 -0.700935 -0.715308 0.376892 0.253228 -0.022763 -0.325534 -0.323862 -0.304110 -0.395361 -0.280117 -0.135087 0.185049 0.196510 0.208500 0.208384 0.232199 0.206817 0.232774 0.240955 0.215602 0.225279 0.204952 0.220000 0.227420 0.213259 0.220966 0.217107 0.318508 0.224120 0.211643 0.285287 0.232904 0.254826 0.00000 -9.96264 -9.94369 -9.93989 -9.93410 -9.92909 -9.92716 -9.92240 -9.91990 -9.91806 -9.91538 -9.91277 -9.90839 -9.90008 -9.89180 -9.88950 -9.17440 -7.00010 -6.98650 -6.98611 -0.87279 -0.84845 -0.83618 -0.79836 -0.75275 -0.73636 -0.72151 -0.69377 -0.67830 -0.66572 -0.63230 -0.62190 -0.59799 -0.58242 -0.56350 -0.55283 -0.53119 -0.51502 -0.49964 -0.47050 -0.45718 -0.44424 -0.43924 -0.42946 -0.41600 -0.41388 -0.40320 -0.40016 -0.39408 -0.39093 -0.37775 -0.37259 -0.36890 -0.36342 -0.35549 -0.35198 -0.34392 -0.33427 -0.32797 -0.32356 -0.32172 -0.31551 -0.30844 -0.30050 -0.29373 -0.29185 -0.28871 -0.27347 -0.26171 -0.22918 -0.21564 -0.19466 -0.19255 -0.17700 -0.07152 -0.04559 -0.00908 -0.00859 0.03368 0.04378 0.05291 0.07417 0.07548 0.09053 0.09393 0.09732 0.11030 0.11510 0.11822 0.12802 0.13017 0.13197 0.13516 0.13877 0.14261 0.14728 0.15160 0.16024 0.16260 0.16484 0.16902 0.17298 0.18304 0.18388 0.18591 0.19150 0.19680 0.20591 0.20866 0.21458 0.22213 0.22768 0.23881 0.24162 0.24729 0.25343 0.26224 0.26732 0.26778 0.27675 0.27925 0.28936 0.29641 0.29772 0.30542 0.31290 0.31389 0.31847 0.32838 0.33769 0.33837 0.34518 0.34695 0.35011 0.35469 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 0.74383 1.22403 0.97455 1.01044 1.08713 0.92867 1.79763 1.78813 1.80182 0.22781 0.22847 0.22792 0.85701 0.73698 0.90569 0.87024 0.68631 0.96907 1.15939 0.83097 0.83261 0.78124 1.08288 0.92479 1.02629 0.30163 0.12419 0.27243 1.15908 0.83118 0.81379 0.75147 0.97328 0.97790 1.17141 0.11032 0.17805 0.42252 1.15978 0.83028 0.88699 0.76633 1.10216 0.91142 0.90565 0.29026 -0.09788 0.29730 1.17436 0.81416 0.72546 0.54413 0.87707 0.86205 0.86345 0.08064 0.05543 0.06630 1.17437 0.81422 0.73201 0.62890 0.92334 0.81640 0.87890 0.21127 0.04522 0.12016 1.17434 0.81425 0.73060 0.62164 0.91317 0.84875 0.86240 0.20414 0.07446 0.12589 1.17430 0.81419 0.72402 0.62625 0.89616 0.88372 0.87621 0.17101 0.14204 0.11684 1.17431 0.81426 0.73152 0.63497 0.87859 0.84728 0.90762 0.14651 0.14689 0.14441 1.17427 0.81433 0.72525 0.69105 0.88529 0.91481 0.89989 0.17099 0.21426 0.19483 1.17426 0.81432 0.72484 0.69544 0.90948 0.88595 0.90549 0.20993 0.17326 0.20313 1.17441 0.81397 0.76917 0.29814 0.84015 0.95232 0.77335 -0.02057 -0.11429 0.14868 1.17427 0.81383 0.74556 0.47641 0.89432 0.90353 0.82940 -0.14733 -0.11782 0.15824 1.17440 0.81383 0.76388 0.40798 0.88554 0.89332 0.79463 0.08319 0.00953 0.19806 1.17426 0.81413 0.74148 0.52050 0.90263 0.91445 0.83649 0.05327 0.11092 0.26015 1.17435 0.81397 0.74977 0.55467 0.90980 0.91410 0.79493 0.17495 0.02124 0.23798 1.17437 0.81398 0.75390 0.54037 0.92847 0.89820 0.79402 0.19581 -0.01276 0.21112 1.17444 0.81410 0.76845 0.50484 0.89159 0.91965 0.76555 0.18553 0.13759 0.22232 1.17437 0.81407 0.75030 0.53848 0.87585 0.94747 0.79628 0.01360 0.16599 0.19923 1.17451 0.81397 0.75043 0.65599 0.87642 0.81657 0.83795 0.00500 -0.04714 0.20995 0.51594 0.29668 0.51374 0.29387 0.51452 0.27964 0.51366 0.27952 0.51530 0.25266 0.51283 0.28143 0.51291 0.25689 0.50592 0.25028 0.51572 0.26245 0.51561 0.25785 0.50975 0.29054 0.51089 0.27199 0.51046 0.27036 0.50943 0.28204 0.51061 0.27108 0.51112 0.27604 0.48844 0.17578 0.51579 0.26510 0.51788 0.26726 0.50741 0.20735 0.51755 0.25136 0.51223 0.23410 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 Cl N N N 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 -0.065699 -0.336404 -0.388999 -0.052277 -0.063052 -0.344777 -0.369643 -0.424751 -0.426360 -0.684960 -0.696133 0.364673 0.269584 -0.024363 -0.328281 -0.345767 -0.297481 -0.384050 -0.275645 -0.093653 0.187380 0.192391 0.205841 0.206813 0.232049 0.205739 0.230194 0.243808 0.221838 0.226541 0.199709 0.217121 0.219182 0.208532 0.218307 0.212845 0.335778 0.219116 0.214857 0.285241 0.231086 0.253672 0.00000 -3.21376926e+00 8.44111550e-01 -4.15379771e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1686 2.1455 -1.0558 8.5114 -132.0546 -122.8777 -131.5342 0.1337 -1.7659 0.4986 -3.2324 5.9444 -2.7120 0.1337 -1.7659 0.4986 -92.5483 148.2628 -47.9389 -26.0914 48.0427 -28.9285 -2.7150 32.2582 -27.2933 1.3200 -7003.5023 -3710.8923 -555.7230 149.8710 -230.7017 286.0255 114.2978 -231.5978 86.0183 -1858.8379 -1271.6789 -737.5098 24.3630 -69.7975 53.2381 0 -1246.0661066 5.311E-9 2.029E-5 -2.4032077,4.4195461,-2.0163384,0.0994025,-1.3129029,0.3707161 C01 [X(C16H22Cl1N3)] -3.2137693 0.8441115 -0.4153798 @ 0.000006228 -0.000001718 0.000001534 -0.000029038 -0.000021429 -0.000042367 0.000014230 -0.000008156 0.000031480 0.000048100 0.000002691 0.000020619 0.000002073 0.000023821 0.000012052 -0.000005754 -0.000010547 -0.000011202 0.000020071 -0.000011888 0.000010923 -0.000021345 0.000031044 -0.000001936 0.000026290 -0.000000811 0.000021449 0.000030450 -0.000000992 -0.000029266 -0.000017451 -0.000019572 0.000016613 -0.000033785 -0.000024073 -0.000044226 -0.000038934 0.000003438 -0.000006939 0.000002004 -0.000050107 -0.000007400 0.000040186 0.000008849 0.000030254 0.000024436 0.000069003 0.000002271 -0.000007785 -0.000031729 -0.000003335 -0.000072053 0.000020028 -0.000024475 0.000042296 -0.000030412 0.000016840 -0.000045598 0.000043072 -0.000015172 -0.000007024 0.000001275 -0.000007764 -0.000006054 -0.000001427 0.000002367 0.000001445 0.000006143 0.000002929 0.000002610 -0.000004448 -0.000003943 0.000004615 -0.000013805 0.000007413 0.000007353 0.000001614 -0.000017466 0.000014036 -0.000009582 -0.000026104 0.000016652 0.000000362 0.000019419 0.000006062 0.000021901 0.000002169 -0.000003904 -0.000013649 0.000005595 -0.000012739 0.000013474 -0.000009929 -0.000000665 0.000009736 0.000020405 -0.000006626 -0.000012697 0.000014977 -0.000012770 0.000007990 -0.000009628 0.000010080 0.000020250 0.000011094 0.000017108 -0.000003467 -0.000008900 -0.000007337 0.000004211 0.000001146 0.000014248 -0.000010171 -0.000005074 -0.000008995 -0.000022021 0.000011203 -0.000001813 0.000005106 0.000004903 0.000002058 -0.000003523 0.000006791 -0.000012963 0.000012215 0.000000685 269.6442999999999 AuxInfo=1/0/N:10,11,8,19,16,15,7,9,18,17,6,5,20,13,12,14,1,2,3,4/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2/rA:42ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s7;s3s8;s5;s5;s3;s12;s4s13;s12;s13;s14;s4s15;s16;s1s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000223166 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22ClN3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 269.6442999999999 0 1 AuxInfo=1/0/N:10,11,8,19,16,15,7,9,18,17,6,5,20,13,12,14,1,2,3,4/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2/rA:42ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s7;s3s8;s5;s5;s3;s12;s4s13;s12;s13;s14;s4s15;s16;s1s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20540.inp" -scrdir="/scratch/" chk=000223166-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 000223166 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 35 14 14 14 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 34.9688527 14.0030740 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 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 3 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000290 0.000066 0.084573 0.026413 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.397495e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.6840773555 252 580 252 78 78 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 42 42 42 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 0 269.6442999999999 AuxInfo=1/0/N:10,11,8,19,16,15,7,9,18,17,6,5,20,13,12,14,1,2,3,4/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2/rA:42ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s7;s3s8;s5;s5;s3;s12;s4s13;s12;s13;s14;s4s15;s16;s1s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.440917 0.000000 6.938119 3.014728 0.000000 5.191156 6.840434 4.292829 0.000000 8.519394 2.519202 4.870743 8.418515 0.000000 8.271996 1.485416 4.117191 7.513238 1.548449 0.000000 8.521464 1.486335 2.886861 6.189803 3.866419 2.492444 0.000000 9.018032 2.516359 2.527186 5.869322 5.032242 3.863176 1.546168 0.000000 8.394239 2.897163 1.467125 5.287764 5.143531 4.306984 2.576946 1.557061 0.000000 7.528245 3.069555 4.426844 7.809919 1.545833 2.560725 4.416739 5.344399 5.010310 0.000000 8.899908 3.863671 6.250072 9.444367 1.546522 2.535117 5.025652 6.355220 6.606977 2.550369 0.000000 6.114513 4.147611 1.381860 2.911017 5.909162 5.065560 3.733665 3.370341 2.532873 5.381233 7.157741 0.000000 4.655821 4.805142 2.461317 2.506210 6.060900 5.367665 4.587581 4.604485 3.848477 5.328431 7.119848 1.459423 0.000000 4.128393 6.141301 3.760620 1.391189 7.404375 6.646637 5.738453 5.683711 5.023365 6.681064 8.361372 2.492358 1.449115 0.000000 6.844453 5.129379 2.458096 2.461985 7.148762 6.164059 4.390913 3.664031 3.006810 6.738338 8.408334 1.415779 2.451781 2.781651 0.000000 4.097720 4.610493 2.937473 3.779110 5.263879 4.861289 4.791889 5.148186 4.396767 4.331717 6.190563 2.543929 1.430429 2.477333 3.791801 0.000000 2.788998 7.058600 4.946591 2.407835 7.941316 7.322609 6.791960 6.940796 6.303650 7.110873 8.709626 3.805181 2.486776 1.433720 4.215251 2.836137 0.000000 6.405107 6.369461 3.739857 1.351200 8.257905 7.259670 5.579218 4.978385 4.424870 7.778387 9.414908 2.455466 2.788684 2.324583 1.420144 4.215526 3.624888 0.000000 2.795227 5.765552 4.336111 4.248408 5.997972 5.748339 5.998594 6.488530 5.795094 4.975797 6.661958 3.821506 2.469158 2.859104 4.919012 1.399182 2.463552 5.031793 0.000000 1.827347 6.879958 5.148116 3.682660 7.320507 6.921272 6.878183 7.254037 6.595957 6.374506 7.945966 4.287202 2.828683 2.440718 5.059182 2.426637 1.389890 4.764640 1.422647 0.000000 9.489205 2.706136 5.216073 9.082913 1.112562 2.163969 4.120440 5.100007 5.214861 2.168158 2.166265 6.404361 6.745067 8.141015 7.579165 6.045644 8.785132 8.791161 6.886799 8.225588 0.000000 9.113759 2.167918 4.994197 8.263968 2.185062 1.118375 2.790500 4.233840 4.992993 3.514689 2.666223 5.906001 6.271267 7.479588 6.879713 5.852330 8.163363 7.959771 6.700585 7.806297 2.557267 0.000000 7.328946 2.106980 4.006996 6.856334 2.179741 1.109174 2.702752 4.127363 4.513078 2.758395 2.838034 4.692673 4.752117 5.926092 5.823009 4.186226 6.478388 6.762845 4.938769 6.041202 3.080756 1.786618 0.000000 9.331947 2.177624 3.981675 6.996975 4.245974 2.791260 1.116805 2.184422 3.527964 5.100023 5.190276 4.738515 5.567278 6.623360 5.246589 5.778326 7.645391 6.361384 6.911517 7.746937 4.426431 2.624124 3.085279 0.000000 7.590967 2.097801 2.735178 5.395830 4.120883 2.702449 1.106868 2.174822 2.930781 4.489384 5.145192 3.226280 3.850642 4.894398 3.931628 4.086851 5.871373 4.948249 5.204915 5.978083 4.632540 3.104567 2.438058 1.781019 0.000000 10.092164 2.928071 3.436558 6.887446 5.354168 4.288859 2.198338 1.108897 2.176393 5.820434 6.679750 4.382381 5.660680 6.753789 4.583596 6.161073 8.028205 5.912379 7.514219 8.328481 5.197858 4.497782 4.780233 2.460946 3.089860 0.000000 9.047724 3.436950 2.971467 5.437149 5.933044 4.636577 2.161581 1.106415 2.205489 6.241588 7.169322 3.380852 4.633806 5.479404 3.289633 5.417835 6.783072 4.454203 6.711091 7.280878 6.095847 4.917588 4.718414 2.543467 2.404915 1.778319 0.000000 9.361718 1.032447 3.567761 7.630811 2.716604 2.081981 2.091394 2.721713 3.089345 3.388510 4.097541 4.831860 5.624109 6.988500 5.729892 5.451501 7.959092 7.051159 6.637671 7.788905 2.462287 2.511917 2.975385 2.540661 2.973399 2.737484 3.762434 0.000000 8.810821 3.986331 2.117951 5.159692 6.233439 5.405528 3.516658 2.202171 1.103995 6.033037 7.706921 2.748658 4.175819 5.150620 2.739299 4.964395 6.516209 4.114659 6.345637 6.989583 6.263010 6.057811 5.582981 4.361348 3.811771 2.608304 2.457302 4.101177 0.000000 8.884134 2.782166 2.075916 6.195252 4.761038 4.205131 2.969581 2.182562 1.104265 4.593499 6.289579 3.352577 4.518756 5.802596 3.990370 4.802210 7.001459 5.399329 6.177612 7.133611 4.642530 4.927103 4.624582 3.880110 3.544161 2.395447 3.085724 2.666552 1.772052 0.000000 6.545100 3.513677 4.475385 7.311654 2.192266 2.848073 4.642676 5.657568 5.325677 1.108134 2.794193 5.180130 4.849546 6.094184 6.571258 3.696404 6.350070 7.455148 4.119364 5.504157 3.095032 3.808261 2.592821 5.348827 4.445067 6.299704 6.422534 4.084446 6.331003 5.110334 0.000000 8.028677 4.048488 5.332158 8.693654 2.201127 3.525715 5.454524 6.311889 5.880486 1.105601 2.816333 6.297552 6.189744 7.522900 7.667440 5.101068 7.863456 8.699938 5.600504 7.021053 2.506001 4.362191 3.795448 6.108961 5.585222 6.703758 7.253644 4.189615 6.857510 5.331599 1.787644 0.000000 7.479997 2.720269 3.566790 7.203060 2.197850 2.790472 4.026395 4.676526 4.112311 1.104833 3.516005 4.620857 4.739489 6.153414 5.952257 3.904840 6.739630 7.062947 4.776113 6.151065 2.531096 3.845081 3.054945 4.868395 4.173668 5.154326 5.605669 2.981786 5.080301 3.627588 1.794798 1.791130 0.000000 8.125631 4.214899 6.303194 9.054139 2.197089 2.798234 5.202470 6.608706 6.857985 2.830950 1.107147 7.026316 6.795190 7.924213 8.287015 5.801160 8.129328 9.162260 6.092005 7.303207 3.096506 2.986059 2.651670 5.394792 5.085199 7.085525 7.310458 4.679985 7.952950 6.691243 2.621420 3.210754 3.835655 0.000000 9.305518 4.699560 6.945342 10.194842 2.199461 3.506332 5.974849 7.215809 7.322311 2.784360 1.105127 7.887656 7.793024 9.051584 9.190036 6.752345 9.328868 10.204461 7.130687 8.461840 2.526496 3.705351 3.838859 6.197070 6.131866 7.495979 8.089756 4.812219 8.404446 6.887130 3.111242 2.596488 3.809880 1.785758 0.000000 9.767400 4.132617 6.820676 10.058968 2.207127 2.789992 5.146542 6.525200 7.005660 3.521341 1.106169 7.754813 7.831834 9.056524 8.917543 7.021620 9.468913 9.950977 7.551714 8.784621 2.512740 2.454528 3.230489 5.072985 5.364902 6.732896 7.302967 4.256639 8.102770 6.709662 3.826093 3.821459 4.375968 1.789071 1.788474 0.000000 6.697241 2.424165 1.024851 4.874906 3.931189 3.322256 2.731254 2.878853 2.078244 3.416681 5.291348 2.086515 2.659574 4.087220 3.362679 2.609675 5.067065 4.534300 3.960376 4.994507 4.358698 4.303883 3.204533 3.839316 2.575347 3.739079 3.519313 3.075326 2.968113 2.305383 3.458613 4.346319 2.609557 5.341094 5.955140 5.928519 0.000000 7.933863 5.182289 2.744732 3.417906 7.418361 6.380127 4.324232 3.267408 2.717160 7.146588 8.747736 2.192553 3.463440 3.871971 1.093009 4.719335 5.304885 2.168829 5.927221 6.141663 7.712113 7.007625 6.200560 5.087895 4.097022 4.011394 2.784057 5.628758 2.147117 3.720317 7.128527 8.074578 6.304580 8.740082 9.546838 9.169501 3.742415 0.000000 4.935067 3.846697 2.651476 4.696441 4.296157 4.070442 4.323735 4.781862 4.009440 3.282531 5.309289 2.809301 2.203753 3.481448 4.203933 1.096045 3.931450 4.914411 2.140007 3.409987 5.029166 5.131219 3.545587 5.335638 3.805758 5.702457 5.264378 4.618467 4.735670 4.197717 2.761186 4.050108 2.813796 5.045815 5.820021 6.177021 1.997278 4.969048 0.000000 2.957672 8.063907 5.892636 2.587147 9.000075 8.333227 7.694679 7.784727 7.189199 8.194565 9.731537 4.660460 3.464504 2.169922 4.813366 3.928554 1.092660 3.931552 3.465447 2.182484 9.854670 9.131419 7.462200 8.499919 6.745503 8.871251 7.515395 8.970639 7.305013 7.944510 7.413740 8.944082 7.831548 9.110375 10.363828 10.468028 6.094389 5.868852 5.023977 0.000000 7.268270 7.197177 4.627804 2.077245 9.215170 8.151765 6.280479 5.526888 5.078545 8.801326 10.388501 3.442702 3.886105 3.308532 2.175459 5.312340 4.482884 1.097452 6.092839 5.718807 9.703546 8.784985 7.692565 6.968433 5.711045 6.362004 4.852233 7.823305 4.589605 6.077430 8.514766 9.732502 8.062252 10.155828 11.205221 10.872700 5.493467 2.477720 6.001905 4.584679 0.000000 2.912098 6.012221 5.007225 5.341052 5.777934 5.779872 6.462797 7.103257 6.428588 4.658531 6.265106 4.716605 3.464472 3.952365 5.909124 2.176088 3.445212 6.107624 1.093487 2.187911 6.699110 6.733822 4.986662 7.343412 5.732606 8.079075 7.441621 6.847277 7.075090 6.667292 3.709311 5.124592 4.646281 5.646811 6.602316 7.221972 4.448762 6.877528 2.472426 4.361739 7.176144 0.000000 C16H22ClN3 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 0 269.6442999999999 AuxInfo=1/0/N:10,11,8,19,16,15,7,9,18,17,6,5,20,13,12,14,1,2,3,4/E:(1,2)/CRV:4.3,5.3,6.3,9.3,10.3,13.3,14.3,15.3,16.3,20.2/rA:42ClNNN2CCCCCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s2;s7;s3s8;s5;s5;s3;s12;s4s13;s12;s13;s14;s4s15;s16;s1s17s19;s5;s6;s6;s7;s7;s8;s8;s2;s9;s9;s10;s10;s10;s11;s11;s11;s3;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3452167 0.1802391 0.1253765 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= 14196 NPrTT= 70610 LenC2= 12375 LenP2D= 38801. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 5.08D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 247 247 247 247 247 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1245.70144491792 -1245.79558497760 -0.094140059680 -1246.01079552591 -0.215210548310 -1245.97459129825 0.036204227659 -1246.06194805000 -0.087356751747 -1246.06551048544 -0.003562435445 -1246.06575320257 -0.000242717122 -1246.06583816519 -0.000084962623 -1246.06584566188 -0.000007496687 -1246.06594515396 -0.000099492087 -1246.06594554687 -0.000000392905 -1246.06594557711 -0.000000030239 -1246.06594585101 -0.000000273907 -1246.06594586019 -0.000000009182 -1246.06594586080 -0.000000000608 -1246.06594586089 -0.000000000090 -1246.06594586092 -0.000000000029 -1246.06594586088 0.000000000038 -1246.06594586 18 1.240682779877e+03 -6.152103301803e+03 2.048670498710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=516428983. IVT= 212590 IEndB= 212590 NGot= 939524096 MDV= 431192126 LenX= 431192126 LenY= 431128181 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= 31878 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=516228736. 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.41D+02 1.60D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 2.01D+02 2.31D+00. 126 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 8.99D-01 1.15D-01. 126 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 6.31D-04 3.62D-03. 68 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.11D-07 3.11D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.01D-11 2.84D-07. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.28D-15 5.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.89D-15 Solved reduced A of dimension 580 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.627 22.649 259.187 -19.230 6.245 126.983 459.736 39.157 490.403 -75.355 21.360 217.953 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3949.200S Sun Dec 3 20:59:01 2017 -100.69538 -14.02102 -14.00030 -13.97738 -9.96292 -9.96262 -9.94369 -9.93988 -9.93410 -9.92909 -9.92715 -9.92238 -9.91988 -9.91804 -9.91538 -9.91276 -9.90837 -9.90007 -9.89180 -9.88949 -9.17441 -7.00011 -6.98650 -6.98612 -0.87278 -0.84844 -0.83618 -0.79836 -0.75275 -0.73636 -0.72151 -0.69377 -0.67830 -0.66572 -0.63230 -0.62190 -0.59799 -0.58241 -0.56349 -0.55283 -0.53118 -0.51502 -0.49963 -0.47049 -0.45717 -0.44424 -0.43924 -0.42946 -0.41599 -0.41388 -0.40319 -0.40015 -0.39408 -0.39093 -0.37775 -0.37258 -0.36889 -0.36342 -0.35550 -0.35198 -0.34392 -0.33427 -0.32797 -0.32356 -0.32172 -0.31551 -0.30843 -0.30050 -0.29373 -0.29184 -0.28871 -0.27347 -0.26170 -0.22917 -0.21564 -0.19467 -0.19255 -0.17699 -0.07151 -0.04558 -0.00907 -0.00859 0.03369 0.04379 0.05291 0.07417 0.07548 0.09053 0.09392 0.09733 0.11030 0.11510 0.11823 0.12805 0.13018 0.13198 0.13517 0.13878 0.14261 0.14728 0.15160 0.16027 0.16260 0.16485 0.16902 0.17298 0.18306 0.18389 0.18592 0.19151 0.19680 0.20592 0.20865 0.21459 0.22213 0.22770 0.23885 0.24164 0.24731 0.25346 0.26230 0.26736 0.26781 0.27676 0.27927 0.28938 0.29642 0.29774 0.30543 0.31298 0.31390 0.31848 0.32838 0.33771 0.33840 0.34520 0.34701 0.35015 0.35472 0.35618 0.36177 0.37206 0.37699 0.38299 0.39059 0.39373 0.39838 0.40507 0.40620 0.41915 0.42347 0.42715 0.43386 0.43565 0.45212 0.45342 0.45951 0.47964 0.48205 0.49280 0.50359 0.51435 0.52523 0.53535 0.55393 0.55893 0.56470 0.59745 0.60136 0.62542 0.63011 0.65175 0.65616 0.66248 0.67517 0.68740 0.70631 0.72598 0.75461 0.77218 0.77727 0.78623 0.79622 0.81594 0.81961 0.85823 0.86657 0.88861 0.90963 0.91520 0.92372 0.94275 0.95103 0.96243 0.97609 0.98282 0.99303 1.00635 1.02083 1.03440 1.03590 1.04171 1.05943 1.06889 1.07857 1.09960 1.10338 1.11338 1.12398 1.13946 1.14648 1.15933 1.16897 1.18019 1.20571 1.22778 1.24557 1.26607 1.27117 1.29232 1.32548 1.33399 1.35595 1.42614 1.45312 1.50288 1.52940 1.61290 5.88240 5.91629 5.91818 8.81393 22.26596 22.47179 22.48012 22.52467 22.55058 22.58045 22.58384 22.61157 22.61687 22.63128 22.64106 22.66076 22.68229 22.70919 22.73069 22.78558 31.49779 31.55015 31.57035 217.71525 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 Cl N N N 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 -0.065737 -0.336511 -0.389002 -0.052391 -0.062958 -0.344822 -0.369293 -0.424623 -0.426559 -0.684917 -0.696151 0.364906 0.269583 -0.023977 -0.328430 -0.345882 -0.297618 -0.383933 -0.275749 -0.093642 0.187367 0.192423 0.205849 0.206757 0.231892 0.205699 0.230151 0.243816 0.221838 0.226585 0.199689 0.217104 0.219170 0.208524 0.218314 0.212820 0.335715 0.219103 0.214861 0.285276 0.231061 0.253690 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 Cl N N N C C C C C C C C C C C C C C C C -0.065737 -0.092694 -0.053287 -0.052391 0.124409 0.053450 0.069357 0.011228 0.021864 -0.048954 -0.056494 0.364906 0.269583 -0.023977 -0.109328 -0.131021 -0.012342 -0.152872 -0.022058 -0.093642 0.00000 -3.32472613e+00 -3.70831580e-01 1.55022486e-01 2.53626650e+02 2.26490187e+01 2.59187009e+02 -1.92295621e+01 6.24486725e+00 1.26983443e+02 -12.9722 -6.7904 -5.9493 0.0022 0.0025 0.0029 13.7619 20.4524 21.4523 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0141 20.0755 21.3058 42.4215 55.7419 75.5808 105.3265 123.0106 136.8940 156.4593 182.3130 198.0012 211.8539 228.2655 242.1713 251.6493 269.7094 291.0184 303.5203 336.4726 376.9916 401.6728 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