Gaussian 09 GINC-KIMIK2124 CBGUSER 000070702 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:14,15,16,11,8,9,10,4,12,7,5,3,13,6,2,1/E:(2,3)/CRV:1.3,6.3,9.3,11.3,13.3,14.3/rA:42OCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s6;s10;s12;s9;s13;s13;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s10;s10;s11;s11;s11;s1;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5965.inp" -scrdir="/scratch/" chk=000070702.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070702 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 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 2 33 3 8 9 4 17 18 5 19 20 6 21 7 11 10 22 23 24 25 26 14 27 12 28 29 30 31 32 13 34 15 16 35 36 37 38 39 40 41 42 1.4339 0.9727 1.549 1.5369 1.5135 1.5354 1.0988 1.1 1.5041 1.0966 1.0938 1.3472 1.0887 1.5122 1.5052 1.5303 1.0983 1.0969 1.0942 1.097 1.0966 1.3388 1.0894 1.5029 1.0972 1.0928 1.0956 1.0949 1.0919 1.3466 1.0895 1.5052 1.5026 1.0851 1.083 1.095 1.095 1.0949 1.0956 1.0949 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 8 2 2 2 4 4 17 3 3 3 5 5 19 4 4 6 5 5 7 6 6 6 10 10 22 2 2 2 24 24 25 2 2 14 7 7 7 12 12 28 6 6 6 30 30 31 10 10 13 12 12 15 9 9 35 13 13 13 37 37 38 13 13 13 40 40 41 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 16 16 16 16 16 16 33 3 8 9 8 9 9 4 17 18 17 18 18 5 19 20 19 20 20 6 21 21 7 11 11 10 22 23 22 23 23 24 25 26 25 26 26 14 27 27 12 28 29 28 29 29 30 31 32 31 32 32 13 34 34 15 16 16 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.2201 108.784 106.7074 106.4866 109.0646 111.4952 114.0503 114.7128 108.9593 108.9106 110.2258 109.0546 104.4727 111.1932 110.1646 111.7083 107.3645 110.718 105.4471 126.8367 115.0222 118.1409 123.9756 120.551 115.4542 112.1094 109.635 109.7651 109.6811 109.7665 105.6818 113.0945 110.8383 110.572 108.2129 108.1498 105.6544 127.4835 115.6738 116.8409 111.058 108.5643 110.1591 107.7836 113.1867 105.83 109.8807 109.9159 114.6733 108.0168 106.1679 107.9317 127.4964 114.4495 118.0305 120.4867 125.0295 114.4798 119.971 122.7466 117.2824 112.4189 110.235 110.2277 107.616 107.656 108.558 109.8941 110.0031 114.0841 108.2136 106.6931 107.7448 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 1 1 1 8 8 8 9 9 9 1 1 1 3 3 3 9 9 9 1 1 3 3 8 8 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 5 5 5 11 11 11 5 5 5 7 7 7 6 6 6 22 22 22 23 23 23 2 2 27 27 7 7 28 28 29 29 10 10 34 34 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 3 8 9 4 17 18 4 17 18 4 17 18 24 25 26 24 25 26 24 25 26 14 27 14 27 14 27 5 19 20 5 19 20 5 19 20 6 21 6 21 6 21 7 11 7 11 10 22 23 10 22 23 30 31 32 30 31 32 12 28 29 12 28 29 12 28 29 35 36 35 36 13 34 13 34 13 34 15 16 15 16 37 38 39 37 38 39 40 41 42 40 41 42 -56.1391 -173.6749 64.1453 176.7468 -59.1623 54.2298 -67.2246 56.8663 170.2583 59.6107 -176.2984 -62.9063 -175.9306 -54.2038 62.6196 66.7189 -171.5543 -54.7309 -58.6454 63.0814 179.9048 117.4124 -62.0838 -124.0678 56.436 0.0 -179.4962 -179.1747 -60.2679 56.5785 57.4089 176.3158 -66.8379 -56.7355 62.1714 179.0177 -89.1661 90.9847 150.2616 -29.5875 35.6394 -144.2097 -178.3322 -0.0011 1.5128 179.8439 -93.0189 29.047 144.7145 88.5728 -149.3612 -33.6938 131.1679 -110.0922 11.6977 -50.3649 68.375 -169.835 63.2974 -178.3724 -62.9156 -58.7422 59.588 175.0448 -174.4368 -56.1066 59.3502 -179.7726 0.249 -0.2815 179.7401 -119.2014 62.6156 121.9976 -56.1854 5.3161 -172.8669 -178.7132 2.0569 -0.5872 -179.817 0.9179 -119.1477 121.0292 -179.775 60.1594 -59.6637 125.4681 -115.4887 5.7088 -53.8027 65.2405 -173.562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 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= 11026 NPrTT= 54370 LenC2= 10108 LenP2D= 32383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.49D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00125 0.00220 0.00280 0.00339 0.00409 0.00427 0.00598 0.00618 0.00724 0.00826 0.00877 0.01306 0.01336 0.01588 0.01606 0.01821 0.02835 0.02910 0.02948 0.02972 0.03305 0.04053 0.04180 0.04240 0.04302 0.04726 0.05467 0.05487 0.05511 0.05568 0.05711 0.06750 0.06880 0.06933 0.07035 0.07223 0.07273 0.07329 0.07553 0.08711 0.09058 0.09432 0.09462 0.12564 0.12740 0.12857 0.13025 0.15468 0.15941 0.15968 0.15985 0.15998 0.15999 0.16000 0.16000 0.16001 0.16002 0.16015 0.16021 0.16043 0.16091 0.16107 0.16217 0.16312 0.16367 0.16862 0.17689 0.21527 0.21843 0.22190 0.22341 0.22746 0.22915 0.23988 0.24996 0.25281 0.25614 0.26674 0.27402 0.28749 0.28861 0.30027 0.31033 0.31702 0.31907 0.32010 0.32058 0.32213 0.32757 0.33670 0.33823 0.33895 0.33973 0.34007 0.34052 0.34093 0.34153 0.34181 0.34208 0.34240 0.34249 0.34250 0.34273 0.34416 0.34470 0.34508 0.34617 0.34731 0.34856 0.34894 0.34936 0.35369 0.35610 0.36530 0.38460 0.52740 0.55870 0.57469 0.58904 RFO step: Lambda=-1.27256361D-07. 1 2 3 0.00143957 0.00000151 0.00000000 0.00000145 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.83959 1.87675 2.94056 2.89773 2.88064 2.93705 2.09235 2.10168 2.86348 2.09683 2.08757 2.57869 2.08333 2.88273 2.87147 2.96667 2.09209 2.09781 2.08468 2.08400 2.08515 2.56072 2.08653 2.86252 2.09631 2.08911 2.09370 2.09452 2.08299 2.57819 2.08340 2.87481 2.86941 2.07123 2.07037 2.08648 2.09559 2.09477 2.09500 2.09460 2.08211 1.88831 1.87971 1.80633 1.87965 1.96558 1.92656 1.99652 2.01435 1.88391 1.89440 1.91169 1.89328 1.86023 1.94319 1.89432 1.91250 1.91138 1.93976 1.86032 2.24270 1.99777 2.04210 2.10003 2.17385 2.00918 1.98130 1.92046 1.91438 1.89034 1.88608 1.86750 1.94614 1.92050 1.91070 1.90086 1.89819 1.88632 2.22621 1.98789 2.06906 1.96749 1.87881 1.91096 1.90128 1.94523 1.85545 1.93815 1.92902 1.97509 1.85771 1.87789 1.88099 2.24021 1.99697 2.04566 2.10885 2.17666 1.99767 2.11727 2.13104 2.03487 1.95198 1.93569 1.94025 1.88763 1.88629 1.85844 1.92542 1.93343 1.97425 1.85991 1.87956 1.88679 -1.06126 3.13701 1.01659 -3.07582 -0.93115 1.07862 -1.09532 1.04935 3.05912 1.15973 -2.97878 -0.96901 -3.09820 -0.98698 1.08369 1.16003 -3.01194 -0.94126 -1.05834 1.05288 3.12356 2.03738 -1.09568 -2.19813 0.95198 0.04014 -3.09292 -3.02687 -0.92181 1.10330 1.12645 -3.05166 -1.02656 -0.89753 1.20754 -3.05054 -1.97116 1.13115 2.21701 -0.96386 0.16622 -3.01466 3.08747 -0.03686 -0.01399 -3.13833 -1.76693 0.35468 2.40458 1.35896 -2.80262 -0.75271 2.19722 -2.02832 0.08314 -0.92792 1.12973 -3.04200 1.28259 -2.90336 -0.89338 -0.85575 1.24148 -3.03172 -2.87310 -0.77586 1.23413 -3.12133 0.01935 0.01139 -3.13112 -1.88003 1.23249 2.31889 -0.85178 0.27706 -2.89361 3.12309 -0.01365 0.01127 -3.12547 0.00414 -2.10464 2.11439 3.14135 1.03257 -1.03158 2.10251 -2.12550 -0.00392 -1.03450 1.02067 -3.14094 -0.00006 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00002 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00007 0.00007 0.00000 -0.00005 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00001 0.00008 0.00001 -0.00001 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00013 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00002 0.00005 -0.00006 0.00003 0.00014 0.00000 -0.00009 0.00000 0.00006 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0.00007 -0.00003 0.00002 -0.00005 0.00001 0.00004 0.00016 -0.00009 -0.00001 0.00005 -0.00011 -0.00001 -0.00011 -0.00003 -0.00002 0.00001 0.00007 0.00009 -0.00017 0.00014 0.00003 0.00002 -0.00008 0.00005 0.00007 -0.00008 0.00000 0.00001 -0.00001 0.00005 -0.00002 0.00004 -0.00008 0.00009 -0.00011 0.00001 -0.00003 -0.00007 0.00010 -0.00269 -0.00259 -0.00272 -0.00017 -0.00023 -0.00026 -0.00025 -0.00031 -0.00034 -0.00024 -0.00031 -0.00033 -0.00044 -0.00038 -0.00037 -0.00031 -0.00025 -0.00024 -0.00026 -0.00020 -0.00019 0.00022 -0.00014 0.00016 -0.00020 0.00011 -0.00025 0.00038 0.00021 0.00028 0.00045 0.00029 0.00035 0.00042 0.00025 0.00032 -0.00164 -0.00131 -0.00148 -0.00115 -0.00156 -0.00122 0.00017 -0.00006 -0.00018 -0.00040 -0.00014 -0.00010 0.00004 0.00006 0.00011 0.00025 0.00081 0.00074 0.00081 0.00060 0.00052 0.00060 0.00030 0.00040 0.00034 0.00024 0.00034 0.00028 0.00029 0.00039 0.00033 -0.00039 -0.00017 -0.00001 0.00021 0.00010 0.00039 0.00008 0.00037 0.00012 0.00041 0.00001 -0.00016 -0.00029 -0.00045 0.00041 0.00044 0.00051 0.00056 0.00058 0.00065 0.00027 0.00022 0.00028 0.00011 0.00007 0.00013 -0.00014 -0.00001 0.00007 0.00003 0.00005 -0.00008 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00011 -0.00009 0.00005 0.00000 -0.00006 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00003 -0.00003 0.00002 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00001 0.00009 -0.00015 0.00002 0.00026 -0.00005 -0.00013 0.00006 0.00013 -0.00014 -0.00012 0.00000 0.00012 0.00001 -0.00015 0.00000 0.00010 -0.00005 0.00008 0.00003 0.00014 -0.00003 -0.00010 -0.00021 0.00026 -0.00004 -0.00004 0.00005 0.00010 0.00004 -0.00017 0.00002 -0.00002 0.00001 -0.00007 0.00008 -0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00014 -0.00003 0.00000 0.00003 -0.00014 0.00000 -0.00016 0.00001 -0.00004 0.00006 0.00004 0.00010 -0.00016 0.00011 0.00006 0.00002 -0.00008 0.00006 0.00006 -0.00006 0.00000 0.00000 -0.00005 0.00006 -0.00001 0.00008 -0.00008 0.00005 -0.00007 0.00000 -0.00002 -0.00005 0.00009 -0.00456 -0.00445 -0.00465 -0.00038 -0.00039 -0.00052 -0.00046 -0.00048 -0.00061 -0.00053 -0.00055 -0.00068 -0.00108 -0.00098 -0.00097 -0.00089 -0.00080 -0.00079 -0.00072 -0.00062 -0.00061 0.00047 0.00004 0.00037 -0.00006 0.00024 -0.00019 0.00013 -0.00002 0.00006 0.00022 0.00007 0.00016 0.00015 0.00000 0.00008 -0.00083 -0.00065 -0.00071 -0.00052 -0.00076 -0.00057 -0.00009 0.00006 -0.00028 -0.00013 0.00032 0.00039 0.00049 0.00019 0.00025 0.00036 -0.00153 -0.00155 -0.00144 -0.00138 -0.00141 -0.00130 0.00011 0.00021 0.00019 0.00005 0.00014 0.00012 0.00009 0.00019 0.00017 -0.00046 -0.00028 -0.00001 0.00017 0.00073 0.00086 0.00066 0.00079 0.00073 0.00086 -0.00018 -0.00009 -0.00031 -0.00022 0.00103 0.00108 0.00117 0.00095 0.00100 0.00109 -0.00106 -0.00110 -0.00103 -0.00098 -0.00102 -0.00095 2.83945 1.87674 2.94063 2.89776 2.88070 2.93697 2.09232 2.10167 2.86347 2.09682 2.08757 2.57872 2.08332 2.88284 2.87138 2.96672 2.09209 2.09775 2.08468 2.08399 2.08514 2.56072 2.08655 2.86251 2.09631 2.08912 2.09373 2.09449 2.08297 2.57821 2.08339 2.87478 2.86941 2.07122 2.07037 2.08647 2.09562 2.09475 2.09500 2.09458 2.08212 1.88840 1.87956 1.80635 1.87991 1.96553 1.92644 1.99657 2.01448 1.88377 1.89428 1.91169 1.89340 1.86024 1.94304 1.89432 1.91260 1.91133 1.93984 1.86034 2.24284 1.99773 2.04200 2.09982 2.17411 2.00914 1.98126 1.92051 1.91448 1.89039 1.88591 1.86752 1.94612 1.92051 1.91063 1.90094 1.89816 1.88636 2.22620 1.98788 2.06908 1.96763 1.87877 1.91096 1.90130 1.94509 1.85545 1.93799 1.92903 1.97506 1.85777 1.87793 1.88110 2.24005 1.99708 2.04571 2.10887 2.17658 1.99773 2.11733 2.13098 2.03487 1.95198 1.93564 1.94031 1.88762 1.88637 1.85836 1.92548 1.93336 1.97425 1.85989 1.87951 1.88688 -1.06582 3.13256 1.01193 -3.07620 -0.93154 1.07810 -1.09579 1.04887 3.05851 1.15920 -2.97933 -0.96969 -3.09928 -0.98797 1.08272 1.15914 -3.01273 -0.94205 -1.05906 1.05226 3.12295 2.03785 -1.09565 -2.19777 0.95193 0.04038 -3.09312 -3.02675 -0.92183 1.10336 1.12667 -3.05159 -1.02640 -0.89738 1.20754 -3.05046 -1.97200 1.13050 2.21631 -0.96438 0.16546 -3.01523 3.08738 -0.03680 -0.01427 -3.13845 -1.76661 0.35506 2.40507 1.35915 -2.80237 -0.75235 2.19569 -2.02987 0.08170 -0.92930 1.12832 -3.04330 1.28270 -2.90315 -0.89318 -0.85571 1.24163 -3.03159 -2.87300 -0.77567 1.23430 -3.12178 0.01907 0.01138 -3.13096 -1.87930 1.23334 2.31955 -0.85099 0.27779 -2.89275 3.12292 -0.01374 0.01096 -3.12569 0.00517 -2.10356 2.11556 -3.14088 1.03357 -1.03049 2.10145 -2.12660 -0.00496 -1.03548 1.01966 3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000016 0.006458 0.001439 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.640257e-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 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 2 33 3 8 9 4 17 18 5 19 20 6 21 7 11 10 22 23 24 25 26 14 27 12 28 29 30 31 32 13 34 15 16 35 36 37 38 39 40 41 42 1.5026 0.9931 1.5561 1.5334 1.5244 1.5542 1.1072 1.1122 1.5153 1.1096 1.1047 1.3646 1.1024 1.5255 1.5195 1.5699 1.1071 1.1101 1.1032 1.1028 1.1034 1.3551 1.1041 1.5148 1.1093 1.1055 1.1079 1.1084 1.1023 1.3643 1.1025 1.5213 1.5184 1.096 1.0956 1.1041 1.1089 1.1085 1.1086 1.1084 1.1018 -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 = 0.0001|-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 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 2 1 1 1 3 3 8 2 2 2 4 4 17 3 3 3 5 5 19 4 4 6 5 5 7 6 6 6 10 10 22 2 2 2 24 24 25 2 2 14 7 7 7 12 12 28 6 6 6 30 30 31 10 10 13 12 12 15 9 9 35 13 13 13 37 37 38 13 13 13 40 40 41 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 15 15 15 16 16 16 16 16 16 33 3 8 9 8 9 9 4 17 18 17 18 18 5 19 20 19 20 20 6 21 21 7 11 11 10 22 23 22 23 23 24 25 26 25 26 26 14 27 27 12 28 29 28 29 29 30 31 32 31 32 32 13 34 34 15 16 16 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 108.1923 107.6996 103.4949 107.696 112.6195 110.384 114.3921 115.4139 107.94 108.5412 109.5316 108.4771 106.5835 111.3366 108.5364 109.5782 109.514 111.1402 106.5883 128.4974 114.4635 117.0037 120.3231 124.5527 115.1176 113.5201 110.0345 109.6861 108.3088 108.0644 107.0 111.5056 110.0368 109.4752 108.9112 108.7585 108.0783 127.5522 113.8978 118.5483 112.7289 107.6477 109.4901 108.9351 111.4533 106.3097 111.0478 110.5245 113.1646 106.4389 107.595 107.773 128.3548 114.4181 117.2076 120.8282 124.7132 114.4581 121.3108 122.0996 116.5896 111.8402 110.907 111.1683 108.1532 108.0763 106.4807 110.3186 110.7776 113.1159 106.565 107.6909 108.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 1 1 1 8 8 8 9 9 9 1 1 1 3 3 3 9 9 9 1 1 3 3 8 8 2 2 2 17 17 17 18 18 18 3 3 19 19 20 20 4 4 21 21 5 5 5 11 11 11 5 5 5 7 7 7 6 6 6 22 22 22 23 23 23 2 2 27 27 7 7 28 28 29 29 10 10 34 34 12 12 12 16 16 16 12 12 12 15 15 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 3 8 9 4 17 18 4 17 18 4 17 18 24 25 26 24 25 26 24 25 26 14 27 14 27 14 27 5 19 20 5 19 20 5 19 20 6 21 6 21 6 21 7 11 7 11 10 22 23 10 22 23 30 31 32 30 31 32 12 28 29 12 28 29 12 28 29 35 36 35 36 13 34 13 34 13 34 15 16 15 16 37 38 39 37 38 39 40 41 42 40 41 -60.8058 179.7373 58.246 -176.2316 -53.351 61.8003 -62.7575 60.1232 175.2745 66.4478 -170.6715 -55.5202 -177.5139 -56.5501 62.0911 66.4649 -172.5713 -53.9301 -60.6383 60.3256 178.9667 116.7334 -62.7781 -125.9439 54.5447 2.2999 -177.2115 -173.4271 -52.8156 63.2144 64.541 -174.8475 -58.8174 -51.4247 69.1868 -174.7832 -112.9393 64.81 127.0255 -55.2252 9.5235 -172.7272 176.8988 -2.1121 -0.8018 -179.8128 -101.2375 20.3215 137.7723 77.8628 -160.5782 -43.1273 125.8914 -116.2142 4.7633 -53.1657 64.7287 -174.2938 73.4867 -166.3504 -51.1867 -49.0311 71.1318 -173.7045 -164.6163 -44.4534 70.7103 -178.8389 1.1084 0.6526 -179.4001 -107.7176 70.6164 132.8629 -48.8031 15.8746 -165.7914 178.94 -0.782 0.6458 -179.0763 0.2374 -120.587 121.1456 -180.0136 59.162 -59.1054 120.4652 -121.782 -0.2248 -59.2726 58.4802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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3.296658 6.254500 5.839362 3.093185 2.556541 0.000000 4.227630 2.908559 2.187837 1.104697 2.173445 2.768860 4.281560 2.875590 3.616948 5.151198 2.768749 5.349688 5.297983 4.150296 6.127843 5.001590 2.512486 3.093031 1.775232 0.000000 5.216307 4.301040 2.881695 2.212479 1.102450 2.107986 2.656517 5.227405 4.599239 3.573650 3.525039 3.397536 3.844612 5.519011 4.469575 4.506483 3.292615 2.596895 2.528003 3.120552 0.000000 7.324102 6.466433 4.963237 4.135401 2.626544 2.170220 1.107085 7.187803 6.895130 2.186814 3.489273 2.719529 3.865634 7.753501 4.862226 4.714727 5.032225 4.766465 4.555861 4.678402 2.322334 0.000000 8.132706 7.174194 5.726540 4.689404 3.317073 2.168032 1.110113 7.553248 7.772092 2.185803 2.713019 3.486586 4.570358 8.507489 5.884552 4.975896 5.628664 5.844480 5.230104 4.832661 3.569454 1.782311 0.000000 3.379661 2.192850 2.893456 2.915925 4.367149 5.099861 6.606472 1.103168 2.859163 7.316656 4.901661 7.297544 6.915174 2.963373 7.452500 6.377312 3.253622 3.901720 3.055947 2.364129 5.114008 6.970476 7.184653 0.000000 2.579878 2.174010 3.519483 4.206974 5.653793 6.500683 7.946713 1.102806 2.834121 8.451813 6.407227 8.168407 7.532099 2.967230 7.772423 6.932952 3.760427 4.332342 4.339240 3.928645 6.233968 8.258717 8.651533 1.794925 0.000000 2.620207 2.167275 2.763094 3.447894 4.669527 5.269520 6.680344 1.103411 3.507509 7.006400 5.031113 6.796201 6.117713 4.089594 6.553325 5.335694 2.531804 3.758608 4.022133 3.027816 5.396339 7.152561 7.380255 1.793706 1.785752 0.000000 2.764689 2.215069 2.785124 3.499473 4.544016 5.874206 6.949497 3.545602 1.104144 7.628531 6.652581 7.019051 6.676727 2.117884 6.529191 6.895137 3.758155 2.512462 3.059190 4.213755 4.405788 6.725409 7.826256 3.889663 3.840860 4.365674 0.000000 8.501032 7.918570 6.377184 5.862951 4.446732 3.503252 2.179697 8.470432 8.705482 1.109318 4.159427 2.148419 3.343457 9.697583 4.585569 4.029065 6.000507 6.268962 6.597569 6.178073 4.414269 2.565923 2.388096 8.389966 9.555280 8.111776 8.604706 0.000000 7.436024 6.876414 5.419786 4.996776 3.836924 2.775799 2.201096 7.201487 7.879706 1.105509 2.973800 2.177537 2.781154 8.859106 4.286280 2.796110 4.846195 5.567707 5.918014 5.091208 4.188795 3.097815 2.585582 7.147756 8.273970 6.699831 7.966240 1.772437 0.000000 6.772554 5.931933 4.719386 3.975006 3.307317 2.178470 2.800635 5.831444 6.969835 2.999431 1.107939 3.965526 4.227012 7.703479 5.666738 3.671572 4.223855 5.298432 4.899626 3.588585 4.186882 3.861679 2.922030 5.536363 6.890681 5.336164 7.355257 3.804133 2.325073 0.000000 7.371566 6.237839 5.113845 3.893826 3.250334 2.172188 2.879666 6.107492 6.968797 3.829222 1.108372 4.955034 5.501127 7.462595 6.874710 5.238129 4.985006 5.706863 4.497705 3.428398 4.146094 3.754253 2.589809 5.522762 7.152183 5.885523 7.383980 4.469315 3.542594 1.775121 0.000000 5.778129 4.697420 3.740963 2.769509 2.730741 2.200381 3.533238 4.416211 5.623015 4.236466 1.102272 4.914446 5.029444 6.170528 6.250141 4.490311 3.515211 4.550519 3.584716 2.044634 3.820936 4.345952 3.776104 3.924601 5.457865 4.112828 6.172089 5.167279 3.850489 1.783499 1.785875 0.000000 0.993135 2.043551 2.635940 4.119700 5.037324 6.138070 7.172234 3.261650 2.595670 7.360050 6.747380 6.500488 5.703413 3.817718 5.321177 5.633214 2.890834 2.444231 4.357036 4.670336 5.041050 7.168560 8.170252 4.164463 3.501005 3.532157 2.493072 8.391526 7.495404 7.108814 7.715937 6.240913 0.000000 7.148726 6.824502 5.317891 5.267791 3.992899 3.816367 2.963277 7.753017 7.477909 2.211514 5.005499 1.102486 2.110043 8.635603 2.668003 3.526533 5.054385 4.824102 5.914620 5.953132 3.485955 2.688681 3.851939 7.913194 8.756870 7.522413 7.125422 2.480417 3.115935 4.903248 5.662360 5.733255 6.791169 0.000000 4.396146 3.569902 4.535941 4.693701 5.961708 7.200706 8.429809 4.096817 2.140384 9.378719 7.705999 9.041836 8.822374 1.096050 8.867177 8.891464 5.531165 4.675139 3.896241 5.019869 6.030974 8.253694 9.108889 4.012691 3.998937 5.183885 2.452593 10.350410 9.647418 8.570354 8.206412 7.046938 4.515472 9.200719 0.000000 3.886443 2.880103 4.050596 4.163832 5.636111 6.690875 8.099534 2.697778 2.148111 8.987949 6.846506 8.805089 8.490596 1.095594 8.742952 8.254136 4.845801 4.617033 3.638163 4.095948 6.035359 8.171681 8.715747 2.446660 2.505565 3.788655 3.110985 10.023825 9.047155 7.643564 7.356903 6.000851 4.403083 9.182695 1.864570 0.000000 6.317699 6.482519 5.234682 5.828401 5.020089 5.282652 4.941064 7.583517 7.178875 4.147237 6.396275 2.635294 2.187037 8.486742 1.104119 3.514410 4.876572 4.524123 6.481079 6.612803 4.466592 4.710009 5.959788 8.051065 8.423922 7.324398 6.690506 4.602591 4.710179 6.253660 7.279992 6.828590 5.772247 2.315955 9.052564 9.136490 0.000000 4.734639 5.111678 4.062799 5.020265 4.638974 5.090737 5.260774 6.141135 6.001214 4.616460 5.990577 3.244256 2.179010 7.343426 1.108940 2.827737 3.546776 3.483734 5.762452 5.712115 4.343542 5.254422 6.339535 6.757405 6.900926 5.813052 5.651566 5.384348 4.885298 5.865330 7.015647 6.145495 4.265480 3.441647 8.023531 7.916512 1.792143 0.000000 6.352059 6.756510 5.646247 6.436330 5.811414 5.904506 5.721298 7.630969 7.738222 4.630701 6.680285 3.249942 2.181974 9.070220 1.108507 2.831163 4.971675 5.176234 7.270065 7.017122 5.554249 5.808466 6.689465 8.218809 8.412174 7.141460 7.422369 5.137502 4.801055 6.291540 7.653540 7.010176 5.951590 3.453965 9.777731 9.588818 1.790920 1.776514 0.000000 4.563239 4.625896 3.555652 4.238015 4.015150 4.019502 4.572345 5.024250 5.947784 3.922238 4.267190 3.271853 2.168808 7.127559 2.818605 1.108624 2.537767 3.741523 5.285018 4.428693 4.373046 5.105153 5.469574 5.499599 5.901461 4.336494 6.077115 4.896939 3.594661 3.887332 5.354787 4.264663 4.655973 4.156491 8.044969 7.348985 3.829523 2.637390 3.185565 0.000000 6.221053 6.394534 5.292376 5.848214 5.330578 5.014758 5.102173 6.760816 7.696205 3.945613 5.193394 3.283956 2.174465 8.895820 2.819610 1.108415 4.307585 5.353769 6.900066 6.019059 5.582515 5.681504 5.878460 7.217575 7.609118 5.995641 7.751639 4.631757 3.483771 4.505949 6.170098 5.437552 6.234153 4.174275 9.795616 9.124582 3.832887 3.178886 2.642567 1.777163 0.000000 6.104716 5.854177 4.597296 4.711674 4.065855 3.469464 3.679650 6.076165 7.113923 2.766770 3.451401 2.730071 2.198457 8.185832 3.523022 1.101804 3.701886 4.867373 5.790644 4.732054 4.545609 4.470957 4.346875 6.277758 7.056324 5.371731 7.291699 3.632781 2.072924 2.720479 4.394522 3.800381 6.252154 3.821079 9.094387 8.323189 4.368301 3.843580 3.847711 1.784767 1.789298 0.000000 0.6864688 0.2529138 0.2133369 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= 209 209 209 209 209 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 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= 11026 NPrTT= 54370 LenC2= 10020 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.57D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 209 209 209 209 209 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -660.958832048637 -661.109799081634 -0.150967032997 -661.415207770621 -0.305408688987 -661.417817166902 -0.002609396282 -661.423940297139 -0.006123130237 -661.424205354689 -0.000265057550 -661.424240905152 -0.000035550463 -661.424243795684 -0.000002890531 -661.424300056743 -0.000056261059 -661.424300000363 0.000000056380 -661.424300649946 -0.000000649582 -661.424300821190 -0.000000171244 -661.424300826243 -0.000000005053 -661.424300827722 -0.000000001478 -661.424300827829 -0.000000000107 -661.424300827828 0.000000000001 -661.424300828 16 6.586829285354e+02 -3.798585498386e+03 1.347681550857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 4160749568 MDV= 3905698804 LenX= 3905698804 LenY= 3905653419 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.68030425e-01 -1.33008497e-01 4.06202419e-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 8 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 -0.008292986 0.017816753 -0.028034090 0.004503640 -0.028042508 0.004352173 -0.004015205 0.000864159 0.002205472 0.004489199 0.000786509 0.004595782 0.000246020 0.000746228 0.011670728 -0.004035608 -0.009765317 -0.008337329 -0.008318571 -0.005595296 0.005789022 -0.006205649 0.005782546 -0.004081908 0.007081079 -0.002984821 -0.001242557 0.005605330 0.005013761 0.003891445 0.003459923 0.001242169 -0.004279633 0.008628414 -0.005263919 -0.004229027 -0.003052927 0.004097567 0.000342771 -0.007932515 -0.004769660 0.003815678 0.001203286 -0.001343473 0.002257943 -0.000238358 -0.002066656 -0.000291265 0.000699728 -0.001613129 -0.006128890 0.002142858 0.004849809 0.007564097 -0.005828999 0.001772087 0.004771955 -0.002699948 -0.003416428 -0.006510425 0.003402456 0.002834356 0.007110248 0.001116760 0.001622075 0.006411778 0.002747063 -0.006015837 -0.004370847 0.000635204 -0.003823265 0.004029260 -0.005606000 0.001527467 0.000991361 0.005672908 0.001567470 -0.002242215 0.005915076 0.007464786 0.004648665 0.008513720 -0.003046709 0.001065882 -0.002132233 0.002665226 -0.007457001 0.006177587 0.000071065 -0.006936230 0.001609131 -0.008431879 -0.002963245 -0.006729078 0.001424097 0.000577862 0.005767709 0.013614591 0.009165760 0.000352697 -0.000522293 0.008097169 -0.005873978 -0.000309681 0.005754497 -0.002639533 -0.006103552 -0.004818881 0.001646457 -0.001889065 0.005514245 -0.007895308 0.005008543 -0.001219702 0.001592582 0.008833245 -0.002153509 -0.006954570 0.004693967 -0.002133931 0.002868004 0.007178045 -0.004588288 0.002374637 -0.006473034 -0.002604819 0.028042508 0.006273990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -661.436978480348 -661.437027935114 -0.000049454766 -661.437314457516 -0.000286522402 -661.437311280992 0.000003176525 -661.437315642591 -0.000004361599 -661.437315597606 0.000000044985 -661.437315677330 -0.000000079724 -661.437315678649 -0.000000001319 -661.437315678739 -0.000000000090 -661.437315678790 -0.000000000051 -661.437315678766 0.000000000024 -661.437315679 11 6.577649545038e+02 -3.754712009581e+03 1.326311633001e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882457. IVT= 156434 IEndB= 156434 NGot= 4160749568 MDV= 3905698804 LenX= 3905698804 LenY= 3905653419 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|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 1.13242 0.85937 0.94878 0.93410 1.32471 0.96784 1.12354 0.52047 0.26709 0.36444 1.17453 0.81388 0.74493 0.51901 0.89522 0.69658 0.89678 0.02797 -0.03051 0.02580 1.17435 0.81412 0.72702 0.64314 0.85758 0.86735 0.91930 0.06801 0.13473 0.22707 1.17426 0.81415 0.72149 0.66605 0.88619 0.86340 0.92490 0.13334 0.10508 0.18351 1.17444 0.81402 0.74826 0.51876 0.88741 0.80520 0.89208 0.03619 0.23374 0.19791 1.17447 0.81403 0.75424 0.38823 0.89675 0.79176 0.85760 -0.08007 0.14218 -0.15669 1.17432 0.81417 0.72491 0.68028 0.86765 0.88307 0.90508 0.12111 0.15752 0.19359 1.17421 0.81427 0.72490 0.71205 0.93003 0.91818 0.87556 0.25092 0.20009 0.16933 1.17450 0.81408 0.76245 0.44245 0.86134 0.81986 0.89024 0.04882 0.19457 0.07479 1.17430 0.81419 0.72520 0.65195 0.89024 0.85767 0.91150 0.16890 0.09488 0.18282 1.17420 0.81428 0.72226 0.73587 0.92790 0.91075 0.88722 0.25511 0.22528 0.17826 1.17445 0.81409 0.75002 0.49375 0.80580 0.87894 0.89887 0.22240 0.06783 0.18858 1.17449 0.81412 0.75836 0.36558 0.78467 0.88524 0.87016 0.14750 -0.04854 -0.15644 1.17444 0.81425 0.75399 0.60512 0.85853 0.82311 0.92995 0.17626 0.22329 0.21794 1.17423 0.81431 0.72558 0.72571 0.91579 0.89026 0.91233 0.22869 0.17696 0.22643 1.17421 0.81428 0.72323 0.73620 0.91462 0.92792 0.88109 0.21687 0.24010 0.16326 0.51170 0.25874 0.51341 0.29741 0.51017 0.27257 0.51622 0.26977 0.51622 0.27090 0.51452 0.27075 0.51247 0.29675 0.51096 0.27764 0.50856 0.25237 0.50943 0.26006 0.51525 0.27570 0.51243 0.28169 0.51586 0.28134 0.50960 0.27222 0.50814 0.26441 0.51293 0.26086 0.49110 0.18524 0.51687 0.27224 0.51260 0.27577 0.51360 0.25921 0.51172 0.26291 0.50790 0.27871 0.50783 0.27588 0.50763 0.27237 0.50774 0.27497 0.51336 0.26288 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 O 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 -0.442767 0.235816 -0.432673 -0.472367 -0.308003 0.417494 -0.521695 -0.769525 -0.083101 -0.471648 -0.831124 -0.294728 0.404859 -0.576890 -0.790291 -0.791778 0.229559 0.189180 0.217265 0.214006 0.212880 0.214733 0.190782 0.211400 0.239071 0.230514 0.209052 0.205884 0.202802 0.218179 0.227443 0.226208 0.323657 0.210884 0.211631 0.227186 0.225374 0.213393 0.216290 0.219999 0.217286 0.223762 0.00000 3.17697896e-01 -2.98382141e-01 3.86722224e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8075 -0.7584 0.9829 1.4810 -105.3894 -101.6095 -97.3607 3.9883 -4.5119 6.0213 -3.9362 -0.1563 4.0925 3.9883 -4.5119 6.0213 5.0333 7.3206 9.4804 14.3028 -43.3088 17.6343 -2.2758 2.7867 4.2010 -13.5194 -5218.8692 -1637.6981 -662.1252 114.5690 23.0375 16.9086 39.9269 45.0272 5.4531 -1150.7688 -906.0242 -395.2567 31.0048 -18.6664 10.7431 0 -661.4373157 1.834E-9 2.81E-5 -2.9264777,-0.1162219,3.0426997,2.9652196,-3.3545168,4.4767067 C01 [X(C15H26O1)] 0.3176979 -0.2983821 0.3867222 @ 0.000077268 -0.000053624 -0.000000724 -0.000032465 0.000087083 -0.000037107 0.000027159 -0.000010617 0.000013369 -0.000022678 -0.000023329 -0.000016349 -0.000007567 0.000058658 0.000061469 -0.000023439 -0.000027212 -0.000125329 -0.000032029 -0.000108047 0.000073175 -0.000008567 -0.000021131 -0.000028888 -0.000005425 0.000000585 0.000055956 0.000015929 0.000089856 -0.000021181 -0.000017013 -0.000025211 0.000018903 0.000025688 -0.000053982 0.000030353 -0.000021598 0.000045265 -0.000028014 -0.000011291 -0.000001570 0.000012190 0.000026865 -0.000022264 -0.000003714 0.000014412 -0.000018241 -0.000002428 -0.000005027 -0.000011708 -0.000004924 -0.000007757 0.000006538 -0.000011975 0.000010710 0.000011019 -0.000001443 -0.000003558 0.000003513 0.000016786 0.000002188 -0.000009706 -0.000005720 -0.000000117 0.000010779 -0.000000480 0.000014114 0.000051621 0.000008732 0.000006085 0.000003361 0.000006059 0.000005389 -0.000000670 0.000005141 0.000000081 -0.000010407 0.000003742 0.000002387 -0.000000692 -0.000015693 -0.000001915 -0.000011816 0.000002361 -0.000001899 0.000008989 0.000006214 0.000009035 -0.000000248 0.000014550 0.000010512 0.000008055 0.000020166 0.000022138 0.000002362 0.000025387 -0.000046334 -0.000000945 -0.000007916 0.000004241 0.000018717 -0.000012474 0.000002593 -0.000003359 -0.000009963 0.000009947 0.000008055 -0.000000081 -0.000004217 0.000005628 -0.000014627 -0.000003917 0.000009229 -0.000010238 -0.000015080 0.000002500 -0.000010740 0.000002225 -0.000009786 -0.000016755 -0.000004661 0.000000392 0.000008840 -0.000012411 -0.000007638 0.000003371 196.15989999999994 AuxInfo=1/0/N:14,15,16,11,8,9,10,4,12,7,5,3,13,6,2,1/E:(2,3)/CRV:1.3,6.3,9.3,11.3,13.3,14.3/rA:42OCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s6;s10;s12;s9;s13;s13;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s10;s10;s11;s11;s11;s1;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000070702 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H26O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:14,15,16,11,8,9,10,4,12,7,5,3,13,6,2,1/E:(2,3)/CRV:1.3,6.3,9.3,11.3,13.3,14.3/rA:42OCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s6;s10;s12;s9;s13;s13;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s10;s10;s11;s11;s11;s1;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23353.inp" -scrdir="/scratch/" chk=000070702-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 000070702 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 16 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 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 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 (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| 0.000125 0.000035 0.049410 0.015793 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.336041e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1109.1980977976 212 488 212 62 62 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 0 196.15989999999994 AuxInfo=1/0/N:14,15,16,11,8,9,10,4,12,7,5,3,13,6,2,1/E:(2,3)/CRV:1.3,6.3,9.3,11.3,13.3,14.3/rA:42OCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s6;s10;s12;s9;s13;s13;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s10;s10;s11;s11;s11;s1;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.502647 0.000000 2.470039 1.556076 0.000000 3.900312 2.629218 1.554222 0.000000 5.000740 3.949740 2.534852 1.515286 0.000000 6.020341 5.023570 3.609390 2.594690 1.364582 0.000000 7.196706 6.330650 4.827104 3.966478 2.508206 1.525477 0.000000 2.384260 1.533411 2.570633 3.172875 4.590077 5.401855 6.849531 0.000000 2.444215 1.524372 2.529326 3.161347 4.469131 5.714875 6.960998 2.570160 0.000000 7.426686 6.837036 5.305398 4.842595 3.491587 2.589029 1.569896 7.369539 7.677756 0.000000 6.415909 5.386761 4.196493 3.170627 2.554026 1.519517 2.569800 5.332212 6.256151 3.309872 0.000000 6.722406 6.381839 4.866493 4.817318 3.601264 3.230621 2.568416 7.142803 7.218299 1.514783 4.209753 0.000000 5.914472 5.834057 4.445357 4.800169 3.930083 3.787173 3.604567 6.576652 6.839083 2.592445 4.569864 1.364320 0.000000 3.530786 2.584160 3.672408 3.923630 5.308025 6.499034 7.810356 3.001288 1.355075 8.682424 6.895184 8.368366 8.071796 0.000000 5.743786 5.975910 4.762845 5.467701 4.794355 4.991287 4.856984 6.936401 6.872129 3.966224 5.910278 2.510566 1.521285 8.191415 0.000000 5.611477 5.584549 4.359108 4.791221 4.223025 3.941270 4.136337 6.007230 6.832458 3.169602 4.227863 2.554689 1.518427 8.009945 2.555915 0.000000 2.626751 2.169956 1.107223 2.189110 2.818511 3.554553 4.714212 2.795048 3.466638 4.901339 3.949580 4.430342 3.796734 4.599557 4.207074 3.434936 0.000000 2.708356 2.181492 1.112163 2.179025 2.699999 3.894092 4.850157 3.512508 2.721147 5.260872 4.800388 4.578346 4.184345 3.995652 4.228316 4.443538 1.779260 0.000000 4.205355 2.815013 2.177912 1.109596 2.156517 3.325920 4.585605 3.452950 2.772245 5.646098 3.975855 5.620922 5.706698 3.296657 6.254500 5.839362 3.093185 2.556540 0.000000 4.227630 2.908559 2.187838 1.104696 2.173444 2.768860 4.281560 2.875590 3.616948 5.151199 2.768749 5.349688 5.297984 4.150295 6.127843 5.001591 2.512486 3.093030 1.775232 0.000000 5.216308 4.301041 2.881695 2.212480 1.102450 2.107986 2.656517 5.227406 4.599240 3.573650 3.525040 3.397536 3.844612 5.519011 4.469575 4.506483 3.292615 2.596895 2.528003 3.120553 0.000000 7.324102 6.466433 4.963237 4.135400 2.626544 2.170220 1.107085 7.187803 6.895130 2.186815 3.489273 2.719529 3.865635 7.753501 4.862227 4.714727 5.032225 4.766464 4.555861 4.678401 2.322333 0.000000 8.132705 7.174194 5.726540 4.689403 3.317073 2.168032 1.110112 7.553248 7.772091 2.185803 2.713019 3.486585 4.570358 8.507489 5.884552 4.975896 5.628663 5.844479 5.230105 4.832661 3.569453 1.782311 0.000000 3.379661 2.192849 2.893457 2.915925 4.367149 5.099861 6.606472 1.103168 2.859163 7.316657 4.901661 7.297544 6.915174 2.963374 7.452501 6.377312 3.253622 3.901720 3.055947 2.364129 5.114009 6.970476 7.184652 0.000000 2.579878 2.174011 3.519484 4.206975 5.653793 6.500683 7.946713 1.102806 2.834122 8.451814 6.407228 8.168407 7.532099 2.967231 7.772424 6.932952 3.760428 4.332342 4.339240 3.928645 6.233969 8.258718 8.651533 1.794924 0.000000 2.620206 2.167274 2.763094 3.447894 4.669526 5.269520 6.680344 1.103411 3.507509 7.006400 5.031114 6.796200 6.117712 4.089594 6.553325 5.335694 2.531804 3.758608 4.022133 3.027816 5.396339 7.152561 7.380255 1.793706 1.785753 0.000000 2.764689 2.215069 2.785123 3.499473 4.544015 5.874205 6.949497 3.545602 1.104144 7.628531 6.652581 7.019051 6.676727 2.117883 6.529191 6.895136 3.758156 2.512463 3.059189 4.213754 4.405788 6.725408 7.826255 3.889663 3.840861 4.365674 0.000000 8.501032 7.918570 6.377184 5.862951 4.446732 3.503252 2.179698 8.470432 8.705482 1.109318 4.159427 2.148419 3.343458 9.697583 4.585569 4.029066 6.000507 6.268961 6.597569 6.178074 4.414269 2.565923 2.388096 8.389966 9.555281 8.111776 8.604706 0.000000 7.436024 6.876414 5.419785 4.996775 3.836923 2.775798 2.201095 7.201486 7.879705 1.105509 2.973799 2.177536 2.781154 8.859106 4.286280 2.796110 4.846195 5.567706 5.918014 5.091208 4.188795 3.097815 2.585581 7.147755 8.273970 6.699830 7.966239 1.772438 0.000000 6.772553 5.931932 4.719386 3.975005 3.307317 2.178470 2.800636 5.831444 6.969834 2.999431 1.107939 3.965527 4.227012 7.703479 5.666738 3.671571 4.223854 5.298431 4.899627 3.588585 4.186883 3.861679 2.922031 5.536362 6.890681 5.336163 7.355257 3.804134 2.325073 0.000000 7.371566 6.237839 5.113845 3.893825 3.250334 2.172188 2.879666 6.107492 6.968796 3.829222 1.108372 4.955034 5.501128 7.462595 6.874711 5.238129 4.985006 5.706862 4.497706 3.428398 4.146094 3.754254 2.589809 5.522761 7.152183 5.885522 7.383980 4.469315 3.542594 1.775122 0.000000 5.778129 4.697421 3.740964 2.769508 2.730741 2.200380 3.533238 4.416211 5.623015 4.236466 1.102272 4.914446 5.029444 6.170528 6.250142 4.490311 3.515210 4.550518 3.584717 2.044635 3.820936 4.345952 3.776103 3.924601 5.457865 4.112828 6.172089 5.167279 3.850488 1.783498 1.785875 0.000000 0.993136 2.043552 2.635939 4.119701 5.037323 6.138070 7.172234 3.261650 2.595671 7.360050 6.747381 6.500488 5.703413 3.817718 5.321177 5.633213 2.890835 2.444231 4.357035 4.670336 5.041050 7.168560 8.170251 4.164463 3.501006 3.532157 2.493072 8.391526 7.495403 7.108813 7.715937 6.240914 0.000000 7.148726 6.824503 5.317891 5.267791 3.992899 3.816367 2.963277 7.753016 7.477909 2.211514 5.005499 1.102486 2.110044 8.635603 2.668003 3.526533 5.054385 4.824102 5.914620 5.953133 3.485955 2.688681 3.851939 7.913194 8.756871 7.522413 7.125422 2.480417 3.115935 4.903249 5.662360 5.733255 6.791169 0.000000 4.396146 3.569902 4.535941 4.693701 5.961708 7.200706 8.429809 4.096817 2.140383 9.378719 7.706000 9.041835 8.822374 1.096049 8.867177 8.891464 5.531165 4.675139 3.896241 5.019869 6.030974 8.253693 9.108889 4.012691 3.998937 5.183884 2.452592 10.350410 9.647417 8.570354 8.206411 7.046938 4.515472 9.200718 0.000000 3.886443 2.880103 4.050596 4.163832 5.636111 6.690875 8.099534 2.697778 2.148111 8.987949 6.846506 8.805089 8.490596 1.095594 8.742953 8.254136 4.845801 4.617033 3.638163 4.095948 6.035360 8.171681 8.715747 2.446660 2.505565 3.788655 3.110985 10.023826 9.047154 7.643564 7.356903 6.000851 4.403084 9.182695 1.864570 0.000000 6.317699 6.482519 5.234682 5.828401 5.020089 5.282652 4.941064 7.583516 7.178875 4.147237 6.396276 2.635294 2.187037 8.486742 1.104118 3.514409 4.876572 4.524123 6.481079 6.612803 4.466592 4.710009 5.959788 8.051065 8.423922 7.324398 6.690506 4.602591 4.710178 6.253660 7.279992 6.828590 5.772246 2.315956 9.052564 9.136490 0.000000 4.734639 5.111679 4.062799 5.020265 4.638974 5.090737 5.260774 6.141135 6.001214 4.616460 5.990578 3.244255 2.179010 7.343426 1.108940 2.827737 3.546777 3.483734 5.762452 5.712116 4.343542 5.254422 6.339535 6.757405 6.900927 5.813052 5.651566 5.384348 4.885298 5.865330 7.015647 6.145495 4.265480 3.441647 8.023530 7.916512 1.792142 0.000000 6.352059 6.756510 5.646247 6.436330 5.811414 5.904507 5.721299 7.630968 7.738222 4.630702 6.680286 3.249942 2.181974 9.070219 1.108507 2.831163 4.971675 5.176233 7.270065 7.017122 5.554249 5.808466 6.689465 8.218809 8.412175 7.141460 7.422369 5.137503 4.801055 6.291540 7.653541 7.010176 5.951589 3.453965 9.777730 9.588818 1.790919 1.776513 0.000000 4.563239 4.625896 3.555653 4.238015 4.015149 4.019502 4.572345 5.024249 5.947784 3.922238 4.267190 3.271853 2.168808 7.127559 2.818606 1.108623 2.537767 3.741523 5.285019 4.428694 4.373046 5.105153 5.469573 5.499599 5.901461 4.336494 6.077115 4.896939 3.594661 3.887332 5.354787 4.264663 4.655974 4.156491 8.044969 7.348985 3.829523 2.637390 3.185565 0.000000 6.221053 6.394534 5.292377 5.848214 5.330578 5.014759 5.102174 6.760816 7.696205 3.945614 5.193394 3.283956 2.174465 8.895821 2.819610 1.108415 4.307585 5.353768 6.900067 6.019060 5.582515 5.681505 5.878460 7.217575 7.609118 5.995641 7.751639 4.631757 3.483771 4.505949 6.170098 5.437553 6.234153 4.174276 9.795615 9.124582 3.832887 3.178887 2.642568 1.777163 0.000000 6.104716 5.854177 4.597296 4.711674 4.065854 3.469464 3.679649 6.076165 7.113923 2.766770 3.451401 2.730071 2.198457 8.185832 3.523023 1.101804 3.701885 4.867373 5.790644 4.732055 4.545609 4.470957 4.346875 6.277758 7.056324 5.371731 7.291698 3.632781 2.072923 2.720479 4.394522 3.800381 6.252153 3.821079 9.094386 8.323189 4.368300 3.843580 3.847712 1.784766 1.789298 0.000000 C15H26O 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 0 196.15989999999994 AuxInfo=1/0/N:14,15,16,11,8,9,10,4,12,7,5,3,13,6,2,1/E:(2,3)/CRV:1.3,6.3,9.3,11.3,13.3,14.3/rA:42OCCCC3C3CCC3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s2;s2;s7;s6;s10;s12;s9;s13;s13;s3;s3;s4;s4;s5;s7;s7;s8;s8;s8;s9;s10;s10;s11;s11;s11;s1;s12;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6864687 0.2529138 0.2133369 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= 11026 NPrTT= 54370 LenC2= 10020 LenP2D= 31942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.57D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 208 208 208 208 208 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -661.001585691162 -661.137659503962 -0.136073812801 -661.423093538644 -0.285434034681 -661.428270280706 -0.005176742062 -661.436800744044 -0.008530463339 -661.436973765060 -0.000173021016 -661.437015733636 -0.000041968575 -661.437019492385 -0.000003758749 -661.437311194551 -0.000291702167 -661.437311090752 0.000000103799 -661.437311727483 -0.000000636731 -661.437311886377 -0.000000158894 -661.437311891256 -0.000000004879 -661.437311892422 -0.000000001166 -661.437311892537 -0.000000000115 -661.437311892532 0.000000000005 -661.437311893 16 6.577650167848e+02 -3.754712114213e+03 1.326311687738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738153. 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= 22578 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= 9.30D-15 1.00D-09 XBig12= 2.24D+02 5.94D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.30D-15 1.00D-09 XBig12= 5.91D+01 2.10D+00. 126 vectors produced by pass 2 Test12= 9.30D-15 1.00D-09 XBig12= 9.79D-02 3.43D-02. 126 vectors produced by pass 3 Test12= 9.30D-15 1.00D-09 XBig12= 1.87D-05 6.34D-04. 50 vectors produced by pass 4 Test12= 9.30D-15 1.00D-09 XBig12= 1.04D-09 2.30D-06. 3 vectors produced by pass 5 Test12= 9.30D-15 1.00D-09 XBig12= 2.70D-14 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.171 4.490 166.494 -3.249 0.056 144.254 292.427 13.727 284.279 -7.286 6.244 252.009 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3060.300S Fri Jun 9 02:41:34 2017 -18.75244 -9.95921 -9.90674 -9.90048 -9.89798 -9.89658 -9.89386 -9.89190 -9.89148 -9.89061 -9.88470 -9.88412 -9.88296 -9.88261 -9.88238 -9.87942 -0.91718 -0.74261 -0.73167 -0.71900 -0.68974 -0.66617 -0.64919 -0.61665 -0.61238 -0.60377 -0.57163 -0.54366 -0.52477 -0.48824 -0.45925 -0.45483 -0.44192 -0.42282 -0.41253 -0.40361 -0.39593 -0.39122 -0.37874 -0.37124 -0.36469 -0.35720 -0.35335 -0.34132 -0.33437 -0.33266 -0.33143 -0.32912 -0.31727 -0.31538 -0.31246 -0.30795 -0.30047 -0.29721 -0.28541 -0.27939 -0.27359 -0.27103 -0.23429 -0.21391 -0.19525 -0.19044 -0.03402 -0.00816 0.00452 0.05251 0.07117 0.08421 0.09035 0.09955 0.10641 0.10816 0.11461 0.11730 0.12172 0.12801 0.13176 0.13325 0.13877 0.14015 0.14254 0.15334 0.15869 0.16367 0.16978 0.17136 0.17410 0.17820 0.18397 0.18590 0.19091 0.19463 0.20213 0.20550 0.21334 0.21649 0.22014 0.22859 0.23114 0.23412 0.23969 0.25228 0.26252 0.26767 0.27401 0.28007 0.28781 0.28919 0.30304 0.30815 0.31749 0.32327 0.33228 0.33903 0.34301 0.35123 0.36014 0.36931 0.37400 0.37747 0.38100 0.38803 0.39099 0.40079 0.40359 0.40678 0.42377 0.42562 0.44261 0.44844 0.46039 0.46718 0.47568 0.49240 0.50073 0.50812 0.51582 0.52659 0.52876 0.53914 0.54490 0.55868 0.57738 0.60816 0.61493 0.62517 0.63878 0.64672 0.66896 0.69114 0.73144 0.74443 0.77124 0.79240 0.84660 0.86156 0.87006 0.88386 0.89330 0.90601 0.92424 0.93150 0.94665 0.97498 0.98307 1.00978 1.01304 1.02230 1.04321 1.05113 1.06617 1.08472 1.08866 1.09663 1.10807 1.11805 1.12850 1.14103 1.14873 1.15703 1.16255 1.17818 1.18254 1.20950 1.24736 1.27797 1.30094 1.31795 1.32991 1.33291 1.36439 1.38019 1.40728 1.43134 1.46832 1.72491 22.38719 22.41268 22.44969 22.55574 22.59830 22.62129 22.63609 22.63944 22.65828 22.66594 22.68544 22.68913 22.69947 22.75205 22.76708 41.53271 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 O 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 -0.442776 0.235900 -0.432672 -0.472347 -0.307981 0.417528 -0.521725 -0.769575 -0.083164 -0.471634 -0.831182 -0.294708 0.404863 -0.576846 -0.790277 -0.791791 0.229561 0.189191 0.217258 0.213999 0.212884 0.214727 0.190764 0.211403 0.239078 0.230522 0.209043 0.205880 0.202796 0.218192 0.227451 0.226218 0.323654 0.210885 0.211625 0.227177 0.225368 0.213382 0.216281 0.220000 0.217286 0.223764 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 O C C C C C C C C C C C C C C C -0.119122 0.235900 -0.013920 -0.041090 -0.095097 0.417528 -0.116234 -0.088573 0.125879 -0.062958 -0.159321 -0.083823 0.404863 -0.138044 -0.135247 -0.130741 0.00000 -3.14252741e-01 -2.95870802e-01 -3.91495986e-01 1.90170881e+02 4.48984593e+00 1.66493995e+02 -3.24906103e+00 5.61611133e-02 1.44254346e+02 -7.0836 -5.0128 -0.0006 -0.0005 -0.0004 10.3329 18.9890 26.2690 36.0577 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 17.8782 26.1276 35.6154 44.4497 57.6869 65.3617 78.4980 114.2330 128.5448 138.8878 142.6691 173.0811 190.8866 215.1252 227.2742 262.2416 279.0919 285.3805 292.7056 313.4774 317.8915 352.0270 381.4693 391.2078 411.0230 421.4489 432.6502 466.2564 502.7561 522.1072 533.5704 556.8688 690.6841 717.7034 742.6302 769.2461 794.5975 835.7773 847.4481 858.7282 885.9373 921.6029 936.6475 946.4493 946.4913 972.7222 984.3312 987.1184 993.9053 1010.2200 1015.7265 1025.0317 1039.5632 1044.7335 1080.1131 1082.4891 1102.9769 1113.9170 1125.2314 1139.6998 1154.0750 1201.2203 1203.7534 1228.1352 1237.0595 1256.9531 1268.0274 1295.0725 1295.8527 1322.1457 1326.2777 1358.6289 1363.2792 1370.4913 1386.7109 1391.9010 1394.7432 1397.0427 1419.9607 1452.9881 1455.6771 1457.3300 1461.6032 1466.4657 1468.2144 1470.7814 1471.1521 1473.4850 1480.6592 1483.8561 1484.4802 1656.0917 1690.6026 1697.4836 2950.8067 2954.4762 2960.2165 2962.4877 2962.6362 2971.8266 2977.7627 2999.5980 3024.9088 3025.8057 3027.3858 3028.6056 3029.3422 3042.1064 3049.3940 3052.2570 3066.9760 3069.7577 3077.9365 3088.6939 3095.7154 3099.0865 3099.8914 3104.3293 3199.5198 3532.7626 3.5987 4.3593 3.0958 2.9848 2.8302 3.0095 3.2894 2.1583 1.3540 1.1856 1.4767 2.5998 1.3082 1.0827 2.3330 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