Gaussian 09 GINC-KIMIK2062 CBGUSER 000069532 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.26259999999985 0 1 AuxInfo=1/0/N:11,12,17,18,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:40SSO1O1NNNNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;;;s1s9;s2s10;s3s5s11;s4s6s12;s7s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3301.inp" -scrdir="/scratch/" chk=000069532.chk nprocshared=4 mem=3GB #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 000069532 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 32 32 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 17 17 18 18 2 13 14 15 16 9 15 31 10 16 32 17 37 38 18 39 40 13 19 20 14 21 22 15 17 23 24 16 18 25 26 27 28 29 30 33 34 35 36 2.0547 1.8092 1.8187 1.2281 1.2281 1.438 1.3903 1.0159 1.4434 1.3872 1.0159 1.4576 1.0193 1.0191 1.4576 1.0192 1.0192 1.5226 1.0961 1.0953 1.5227 1.0961 1.0951 1.5185 1.525 1.0972 1.0971 1.5185 1.525 1.0973 1.0971 1.0957 1.0949 1.0956 1.0949 1.096 1.0956 1.0959 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 9 9 15 10 10 16 17 17 37 18 18 39 5 5 5 13 13 19 6 6 6 14 14 21 15 15 15 17 17 23 16 16 16 18 18 25 1 1 1 9 9 27 2 2 2 10 10 29 3 3 5 4 4 6 7 7 7 11 11 33 8 8 8 12 12 35 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 31 31 16 32 32 37 38 38 39 40 40 13 19 20 19 20 20 14 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 5 11 11 6 12 12 11 33 34 33 34 34 12 35 36 35 36 36 101.7604 101.4717 122.2545 118.2271 119.515 122.0753 118.2317 119.6896 109.7002 109.3751 106.2717 109.705 109.3713 106.2751 113.0186 108.71 107.4667 108.976 111.4806 106.9796 113.0181 108.6626 107.3917 109.0186 111.4878 107.0545 112.3002 108.0436 108.028 110.1964 110.2572 107.8753 112.2995 108.0468 108.0646 110.2371 110.1823 107.8716 112.2162 107.1143 110.1993 109.5087 110.7899 106.7971 112.2132 106.9828 110.0802 109.5652 110.8779 106.9058 124.7838 123.3519 111.8644 124.9708 123.3482 111.681 110.36 109.483 109.1166 110.3057 110.2076 107.3066 110.3558 109.4772 109.1189 110.3086 110.2039 107.3155 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 2 2 2 1 1 1 15 15 15 31 31 31 9 9 31 31 16 16 16 32 32 32 10 10 32 32 37 37 37 38 38 38 39 39 39 40 40 40 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 17 17 23 23 24 24 15 15 15 23 23 23 24 24 24 18 18 25 25 26 26 16 16 16 25 25 25 26 26 26 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 14 9 27 28 10 29 30 13 19 20 13 19 20 3 11 3 11 14 21 22 14 21 22 4 12 4 12 11 33 34 11 33 34 12 35 36 12 35 36 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 3 5 3 5 3 5 7 33 34 7 33 34 7 33 34 4 6 4 6 4 6 8 35 36 8 35 36 8 35 36 -89.9994 -80.0004 159.7875 43.9721 -79.9961 159.8097 44.0002 -90.0002 31.1245 146.579 89.321 -149.5543 -34.0998 -0.0022 179.9484 -179.315 0.6357 -90.0027 31.1426 146.6215 89.3323 -149.5224 -34.0436 0.0106 179.9497 -179.3149 0.6241 -60.6829 60.9131 178.0807 -176.8758 -55.2798 61.8878 -60.6809 60.9122 178.0885 -176.8785 -55.2854 61.8908 -61.4468 57.3652 174.9103 177.5792 -63.6087 53.9364 59.7279 178.54 -63.9149 -61.4608 57.2223 174.9884 177.5958 -63.7212 54.0449 59.6212 178.3043 -63.9296 -0.0474 -179.9988 -121.7866 58.262 121.7573 -58.1941 -179.4038 59.4889 -58.8184 -58.9009 179.9918 61.6845 60.071 -61.0363 -179.3436 -0.0577 -179.9979 121.7342 -58.2059 -121.7931 58.2667 -179.4097 59.4911 -58.8266 60.0556 -61.0436 -179.3613 -58.8903 -179.9895 61.6928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 240 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 40 40 40 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= 12880 NPrTT= 62570 LenC2= 9401 LenP2D= 27993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.47D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00145 0.00188 0.00342 0.00435 0.00450 0.00508 0.00534 0.00678 0.00880 0.00931 0.01063 0.01148 0.01455 0.01835 0.01919 0.02217 0.02530 0.02967 0.03275 0.03588 0.04145 0.04223 0.04393 0.04454 0.04559 0.04603 0.04952 0.04994 0.05058 0.05497 0.05514 0.05547 0.05582 0.05595 0.05691 0.05714 0.09008 0.09105 0.09184 0.09241 0.09616 0.09703 0.11131 0.11692 0.12510 0.12652 0.12804 0.12869 0.12939 0.13046 0.13417 0.13891 0.14763 0.15995 0.16002 0.16002 0.16049 0.16143 0.16505 0.20225 0.21221 0.21646 0.21894 0.21982 0.22019 0.22096 0.22172 0.22487 0.23078 0.23537 0.24852 0.25022 0.25056 0.25200 0.25246 0.25905 0.27126 0.29863 0.29883 0.30046 0.30501 0.30628 0.31604 0.33968 0.33996 0.34013 0.34033 0.34121 0.34139 0.34142 0.34156 0.34173 0.34181 0.34212 0.34246 0.34302 0.34392 0.34441 0.35381 0.37281 0.37996 0.39476 0.40963 0.44457 0.44471 0.44475 0.44802 0.45003 0.45113 0.47491 0.48665 0.84440 0.91889 RFO step: Lambda=-5.05539912D-08. 1 2 3 0.00270152 0.00000479 0.00000000 0.00000256 0.00000046 0.00000046 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 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 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 4.30722 3.60106 3.60098 2.40092 2.40091 2.77009 2.62556 1.93179 2.77007 2.62559 1.93175 2.78789 1.93630 1.93397 2.78787 1.93629 1.93396 2.90212 2.08939 2.09242 2.90220 2.08937 2.09238 2.89289 2.91854 2.09204 2.09519 2.89289 2.91852 2.09520 2.09204 2.08820 2.08346 2.08820 2.08347 2.10916 2.08518 2.10916 2.08519 1.74627 1.74620 2.13781 2.05569 2.08896 2.13774 2.05581 2.08888 1.99926 1.99847 1.95444 1.99930 1.99850 1.95446 1.96636 1.85791 1.92750 1.91029 1.90793 1.89197 1.96650 1.85796 1.92736 1.91007 1.90794 1.89213 1.95519 1.89760 1.93666 1.87210 1.93138 1.86729 1.95529 1.93662 1.89757 1.93137 1.87212 1.86723 1.97069 1.80915 1.87934 1.94414 1.94617 1.90824 1.97070 1.80920 1.87937 1.94408 1.94617 1.90820 2.12947 2.14112 2.01237 2.12943 2.14119 2.01234 1.92389 1.99297 1.90024 1.90306 1.87872 1.86073 1.92391 1.99296 1.90025 1.90307 1.87875 1.86069 -1.53855 -1.20522 2.97176 0.95089 -1.20521 2.97180 0.95094 -1.98492 0.10898 2.15923 1.11580 -3.07348 -1.02323 0.00967 -3.10959 -3.09030 0.07362 -1.98081 0.11294 2.16334 1.11894 -3.07050 -1.02010 0.00941 -3.10983 -3.08957 0.07438 -1.20760 0.94154 3.01847 2.78340 -1.35065 0.72628 -1.20798 0.94117 3.01804 2.78291 -1.35113 0.72574 -1.04540 0.98195 3.11908 -3.10881 -1.08146 1.05567 1.10459 3.13193 -1.01412 -1.04589 0.98150 3.11853 -3.10930 -1.08192 1.05511 1.10402 3.13140 -1.01475 0.64564 -2.51844 -1.42026 1.69884 2.81389 -0.35019 -3.00727 1.07514 -0.93694 -0.92630 -3.12708 1.14403 1.10473 -1.09605 -3.10813 0.64460 -2.51952 2.81288 -0.35124 -1.42137 1.69770 -3.00731 1.07511 -0.93694 1.10467 -1.09610 -3.10815 -0.92630 -3.12707 1.14407 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00002 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -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 0.00000 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0.00003 0.00008 -0.00002 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00004 0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00011 0.00006 0.00003 -0.00005 -0.00008 -0.00006 0.00009 0.00007 0.00004 -0.00004 -0.00008 -0.00006 -0.00003 -0.00001 0.00005 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00081 -0.00024 -0.00027 -0.00024 0.00014 0.00010 0.00012 0.00231 0.00216 0.00223 0.00174 0.00159 0.00166 -0.00013 -0.00012 0.00044 0.00045 0.00205 0.00193 0.00200 0.00155 0.00142 0.00149 -0.00026 -0.00001 0.00026 0.00050 0.00005 0.00005 0.00006 0.00005 0.00004 0.00006 0.00007 0.00007 0.00009 0.00007 0.00007 0.00009 -0.00043 -0.00033 -0.00050 -0.00039 -0.00028 -0.00045 -0.00042 -0.00031 -0.00048 -0.00037 -0.00026 -0.00043 -0.00034 -0.00023 -0.00040 -0.00036 -0.00025 -0.00042 0.00085 0.00084 0.00090 0.00089 0.00088 0.00087 0.00021 0.00022 0.00021 0.00014 0.00014 0.00013 0.00015 0.00016 0.00015 0.00105 0.00080 0.00108 0.00083 0.00111 0.00086 0.00018 0.00018 0.00016 0.00012 0.00013 0.00011 0.00010 0.00011 0.00009 4.30723 3.60094 3.60087 2.40092 2.40091 2.77009 2.62558 1.93176 2.77008 2.62560 1.93173 2.78789 1.93630 1.93397 2.78787 1.93629 1.93396 2.90218 2.08939 2.09240 2.90225 2.08937 2.09236 2.89289 2.91855 2.09204 2.09519 2.89289 2.91853 2.09519 2.09205 2.08821 2.08347 2.08820 2.08348 2.10918 2.08519 2.10917 2.08520 1.74630 1.74622 2.13773 2.05579 2.08892 2.13766 2.05590 2.08885 1.99926 1.99847 1.95445 1.99929 1.99850 1.95447 1.96646 1.85791 1.92743 1.91012 1.90797 1.89205 1.96658 1.85798 1.92731 1.90992 1.90796 1.89220 1.95517 1.89755 1.93671 1.87208 1.93139 1.86730 1.95525 1.93668 1.89754 1.93138 1.87210 1.86725 1.97079 1.80921 1.87937 1.94409 1.94609 1.90818 1.97079 1.80927 1.87941 1.94404 1.94609 1.90814 2.12943 2.14111 2.01242 2.12939 2.14118 2.01239 1.92389 1.99297 1.90024 1.90306 1.87872 1.86074 1.92391 1.99296 1.90024 1.90307 1.87874 1.86071 -1.53774 -1.20546 2.97149 0.95065 -1.20508 2.97190 0.95106 -1.98262 0.11114 2.16146 1.11754 -3.07189 -1.02157 0.00954 -3.10972 -3.08986 0.07407 -1.97875 0.11487 2.16534 1.12049 -3.06908 -1.01861 0.00915 -3.10984 -3.08932 0.07488 -1.20755 0.94159 3.01853 2.78344 -1.35060 0.72634 -1.20791 0.94124 3.01813 2.78298 -1.35106 0.72583 -1.04583 0.98162 3.11858 -3.10920 -1.08174 1.05522 1.10417 3.13162 -1.01460 -1.04626 0.98124 3.11810 -3.10965 -1.08216 1.05471 1.10365 3.13115 -1.01517 0.64649 -2.51761 -1.41935 1.69973 2.81477 -0.34932 -3.00706 1.07536 -0.93673 -0.92616 -3.12693 1.14416 1.10488 -1.09589 -3.10798 0.64565 -2.51872 2.81396 -0.35041 -1.42026 1.69856 -3.00713 1.07529 -0.93678 1.10479 -1.09597 -3.10804 -0.92620 -3.12696 1.14416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.008477 0.002700 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044888e-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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 12 13 13 14 14 17 17 18 18 2 13 14 15 16 9 15 31 10 16 32 17 37 38 18 39 40 13 19 20 14 21 22 15 17 23 24 16 18 25 26 27 28 29 30 33 34 35 36 2.2793 1.9056 1.9056 1.2705 1.2705 1.4659 1.3894 1.0223 1.4659 1.3894 1.0222 1.4753 1.0246 1.0234 1.4753 1.0246 1.0234 1.5357 1.1057 1.1073 1.5358 1.1056 1.1072 1.5309 1.5444 1.1071 1.1087 1.5308 1.5444 1.1087 1.1071 1.105 1.1025 1.105 1.1025 1.1161 1.1034 1.1161 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 9 9 15 10 10 16 17 17 37 18 18 39 5 5 5 13 13 19 6 6 6 14 14 21 15 15 15 17 17 23 16 16 16 18 18 25 1 1 1 9 9 27 2 2 2 10 10 29 3 3 5 4 4 6 7 7 7 11 11 33 8 8 8 12 12 35 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 14 15 31 31 16 32 32 37 38 38 39 40 40 13 19 20 19 20 20 14 21 22 21 22 22 17 23 24 23 24 24 18 25 26 25 26 26 9 27 28 27 28 28 10 29 30 29 30 30 5 11 11 6 12 12 11 33 34 33 34 34 12 35 36 35 36 36 100.0541 100.0498 122.4877 117.7826 119.6886 122.4834 117.7892 119.6843 114.5494 114.5041 111.9811 114.5515 114.5059 111.9825 112.6643 106.4502 110.4376 109.4513 109.3161 108.4019 112.6721 106.4533 110.4297 109.4389 109.3166 108.4109 112.024 108.7243 110.9622 107.2632 110.6598 106.9878 112.0296 110.9603 108.7229 110.6592 107.2645 106.9847 112.912 103.6566 107.678 111.3912 111.5074 109.3341 112.9129 103.6596 107.6801 111.3877 111.5075 109.3316 122.0095 122.6771 115.3004 122.0072 122.6814 115.2984 110.231 114.1891 108.8759 109.0376 107.6427 106.6119 110.2318 114.1881 108.8762 109.0379 107.6445 106.6097 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 2 2 2 1 1 1 15 15 15 31 31 31 9 9 31 31 16 16 16 32 32 32 10 10 32 32 37 37 37 38 38 38 39 39 39 40 40 40 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 17 17 23 23 24 24 15 15 15 23 23 23 24 24 24 18 18 25 25 26 26 16 16 16 25 25 25 26 26 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 2 13 13 13 14 14 14 9 9 9 9 9 9 15 15 15 15 10 10 10 10 10 10 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 18 18 14 9 27 28 10 29 30 13 19 20 13 19 20 3 11 3 11 14 21 22 14 21 22 4 12 4 12 11 33 34 11 33 34 12 35 36 12 35 36 1 27 28 1 27 28 1 27 28 2 29 30 2 29 30 2 29 30 3 5 3 5 3 5 7 33 34 7 33 34 7 33 34 4 6 4 6 4 6 8 35 36 8 35 36 8 35 -88.1526 -69.0542 170.2693 54.4819 -69.0537 170.2716 54.4846 -113.7276 6.2441 123.7147 63.9308 -176.0974 -58.6268 0.5542 -178.1666 -177.0611 4.2181 -113.4919 6.4711 123.9501 64.1104 -175.9266 -58.4476 0.539 -178.18 -177.0194 4.2617 -69.1904 53.9464 172.9456 159.4768 -77.3863 41.6129 -69.2124 53.9248 172.9209 159.4489 -77.4139 41.5821 -59.897 56.2615 178.71 -178.1215 -61.963 60.4855 63.2881 179.4465 -58.105 -59.925 56.2355 178.6785 -178.15 -61.9895 60.4535 63.2556 179.4162 -58.1409 36.9926 -144.2961 -81.3749 97.3365 161.2241 -20.0646 -172.304 61.601 -53.6826 -53.0732 -179.1683 65.5482 63.2961 -62.799 -178.0825 36.933 -144.3577 161.1663 -20.1243 -81.4384 97.2709 -172.3061 61.5993 -53.6828 63.2929 -62.8017 -178.0839 -53.0731 -179.1677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 272.26259999999985 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AuxInfo=1/0/N:11,12,17,18,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:40SSO1O1NNNNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;;;s1s9;s2s10;s3s5s11;s4s6s12;s7s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279284 0.000000 5.253792 6.420503 0.000000 6.420548 5.251289 11.384740 0.000000 3.257079 4.341752 2.327221 9.410906 0.000000 4.342216 3.257565 9.412702 2.327203 7.309705 0.000000 7.459105 8.945273 4.316943 13.774711 4.900508 11.530421 0.000000 8.945736 7.458075 13.773933 4.316955 11.529544 4.900680 15.385922 0.000000 2.875494 3.631272 2.854640 8.592583 1.465868 6.676666 6.264746 11.071567 0.000000 3.631147 2.875508 8.594625 2.854510 6.676139 1.465860 11.072293 6.264857 5.861886 0.000000 5.332199 6.612978 2.461278 11.619903 2.468171 9.413582 2.477405 13.391562 3.857399 8.906976 0.000000 6.613900 5.331764 11.620824 2.461324 9.413519 2.468152 13.392846 2.477402 8.907041 3.857353 11.364247 0.000000 1.905599 3.216050 3.885301 7.614049 2.498431 5.785847 7.024754 10.473969 1.535736 4.789435 4.783984 8.160286 0.000000 3.215919 1.905559 7.615208 3.882170 5.785379 2.498574 10.474185 7.023571 4.789445 1.535780 8.159937 4.782965 3.935001 0.000000 4.514960 5.726431 1.270512 10.768452 1.389388 8.675291 3.838426 12.896958 2.503403 8.002153 1.530851 10.785064 3.546864 7.116918 0.000000 5.726893 4.513823 10.769256 1.270508 8.674538 1.389401 12.897924 3.838475 8.001492 2.503354 10.784707 1.530849 7.116703 3.545204 10.046472 0.000000 6.389480 7.927758 2.926607 12.787727 3.722750 10.607898 1.475285 14.713044 4.982331 10.017052 1.544426 12.619314 5.723753 9.348627 2.549892 11.992264 0.000000 7.927772 6.387837 12.786501 2.926470 10.606291 3.723097 14.712448 1.475279 10.015615 4.982564 12.617438 1.544414 9.347872 5.722212 11.990720 2.549964 13.927593 0.000000 3.850464 4.568550 2.351247 9.379692 2.071035 7.587167 6.341990 12.025249 1.105659 6.665101 4.044750 9.859358 2.170681 5.520092 2.530615 8.881994 4.971194 10.921420 0.000000 3.084478 3.074616 3.653938 8.168740 2.123280 6.287728 6.948727 10.445530 1.107260 5.594811 4.476990 8.399296 2.170130 4.366069 3.248619 7.554753 5.764584 9.401546 1.794840 0.000000 4.568127 3.850367 9.381708 2.351582 7.586365 2.071061 12.025928 6.342524 6.664734 1.105649 9.859202 4.044800 5.519647 2.170551 8.882520 2.530800 10.922773 4.972079 7.369700 6.415888 0.000000 3.074267 3.084204 8.171526 3.655922 6.286974 2.123158 10.446525 6.949465 5.594663 1.107238 8.399394 4.477694 4.366018 2.170159 7.555721 3.249757 9.403369 5.765570 6.416111 5.528540 1.794916 0.000000 6.037876 7.017738 2.919382 12.146364 3.027194 9.930347 2.637171 13.687788 4.353362 9.507204 1.107058 11.777932 5.495679 8.668448 2.158045 11.274818 2.150725 12.962098 4.492222 4.763752 10.483672 9.094791 0.000000 4.883737 6.224108 3.338019 11.080997 2.561921 8.819442 2.771921 12.665592 4.021845 8.432099 1.108728 10.667457 4.742812 7.828414 2.187969 10.179289 2.196093 11.961821 4.478742 4.577259 9.428353 7.886043 1.781035 0.000000 6.224822 4.883896 11.081600 3.337921 8.819513 2.562032 12.666053 2.771888 8.432597 4.021889 10.667021 1.108730 7.828953 4.742582 10.179418 2.187945 11.962991 2.196076 9.429019 7.886698 4.479005 4.577330 11.018159 9.940646 0.000000 7.019855 6.038339 12.149376 2.919835 9.931868 3.026666 13.691598 2.637193 9.508536 4.352973 11.780106 1.107062 8.669863 5.494763 11.277157 2.158027 12.966385 2.150734 10.484990 9.095933 4.491272 4.764500 12.249488 11.020699 1.781004 0.000000 2.418002 4.185265 3.710754 8.252544 2.758712 6.456908 6.652887 11.230384 2.194880 5.405193 4.645352 8.855533 1.105027 4.763570 3.480779 7.789505 5.316010 10.114392 2.541505 3.100625 6.072800 4.798093 5.512078 4.637320 8.562324 9.263893 0.000000 2.474438 3.218959 4.591693 7.172484 3.454005 5.593830 8.047808 10.326478 2.194435 4.434757 5.788414 8.013731 1.102519 3.447113 4.454508 6.837316 6.706085 9.103162 2.532370 2.515944 5.001564 4.156452 6.445484 5.813924 7.800780 8.581322 1.800927 0.000000 4.185186 2.418009 8.252935 3.705304 6.456554 2.758647 11.230195 6.650594 5.405316 2.194874 8.854885 4.643233 4.763638 1.105026 7.789334 3.477731 10.114680 5.313155 6.073402 4.798219 2.541471 3.100611 9.262133 8.561736 4.636614 5.509906 5.675817 4.199627 0.000000 3.218863 2.474433 7.174351 4.588723 5.593469 3.454108 10.327151 8.046630 4.434748 2.194477 8.013868 5.787465 3.447107 1.102523 6.837997 4.453024 9.104320 6.704589 5.002031 4.156345 2.532013 2.516211 8.580693 7.800498 5.813726 6.444602 4.199574 2.722725 1.800902 0.000000 2.950441 4.030539 3.234319 9.052599 1.022257 6.849903 4.926867 10.894378 2.142599 6.389099 2.598991 8.826988 2.849837 5.638762 2.093401 8.213661 3.959828 10.058504 2.990512 2.518268 7.376803 5.979949 3.125898 2.256073 8.167119 9.299829 3.170948 3.861987 6.330066 5.628673 0.000000 4.031399 2.952645 9.054931 3.234250 6.850848 1.022239 10.895290 4.926965 6.390870 2.142648 8.827452 2.598907 5.640079 2.851347 8.215032 2.093354 10.060263 3.960113 7.378853 5.982387 2.990489 2.517213 9.298789 8.167404 2.256165 3.125239 6.330910 5.630043 3.172797 3.863253 6.281226 0.000000 6.054491 7.832828 3.126429 12.460106 3.813691 10.326538 2.184394 14.587403 4.959348 9.662438 2.180715 12.404907 5.411967 9.106754 2.804630 11.712839 1.116121 13.765412 4.972658 5.873605 10.522527 8.958176 3.076636 2.545043 11.818309 12.689289 4.819358 6.390737 9.955120 8.806421 4.052063 9.835313 0.000000 6.948752 8.394869 2.606329 13.336356 4.066964 11.213859 2.108869 15.407938 5.148340 10.535667 2.153094 13.297223 6.005378 9.753854 2.714564 12.598975 1.103431 14.564228 4.900191 5.932553 11.398497 9.966672 2.485080 3.084734 12.664965 13.700144 5.598886 6.888843 10.475193 9.419464 4.528064 10.719825 1.779737 0.000000 7.831698 6.051880 12.456710 3.125919 10.323324 3.814441 14.584346 2.184374 9.659660 4.959891 12.400877 2.180707 9.104916 5.410355 11.709281 2.804713 13.763039 1.116117 10.519918 8.954971 4.974461 5.874501 12.682822 11.815101 2.545045 3.076642 9.953740 8.804461 4.816638 6.389185 9.832075 4.052796 13.664358 14.338512 0.000000 8.395127 6.946855 13.335563 2.606389 11.212290 4.067238 15.408167 2.108868 10.534018 5.148540 13.295862 2.153107 9.753047 6.003340 12.597777 2.714691 14.564955 1.103432 11.396848 9.964413 4.900922 5.934024 13.696345 12.664283 3.084740 2.485131 10.475036 9.418056 5.595070 6.886819 10.718060 4.528253 14.341678 15.180981 1.779710 0.000000 7.329706 8.866516 4.941724 13.531404 5.105734 11.259768 1.024644 14.982002 6.523595 10.892158 2.817553 13.024694 7.154090 10.415874 4.257188 12.608201 2.117185 14.376234 6.757812 7.185769 11.869600 10.228009 3.077016 2.694933 12.280928 13.257455 6.782082 8.222239 11.203421 10.347798 4.936196 10.580461 2.519924 2.998128 14.313603 15.085961 0.000000 8.353963 9.896493 4.879294 14.709360 5.772140 12.482545 1.023411 16.391084 7.077737 11.979708 3.379113 14.376940 7.820736 11.380311 4.611977 13.855496 2.115718 15.707053 7.047879 7.805312 12.909819 11.327703 3.492138 3.772859 13.664823 14.662144 7.371793 8.814745 12.148860 11.181767 5.880750 11.868362 2.654341 2.365652 15.583264 16.388030 1.697726 0.000000 8.866940 7.329063 13.530267 4.941722 11.258989 5.106151 14.981332 1.024639 10.891729 6.523912 13.023036 2.817751 10.415840 7.153454 12.607003 4.257364 14.376251 2.117199 11.869268 10.227492 6.758625 7.186332 13.253269 12.280158 2.695131 3.077299 11.203653 10.347457 6.780685 8.221606 10.579742 4.936597 14.316041 15.085122 2.519814 2.998120 14.565136 15.995012 0.000000 9.896793 8.352624 14.708054 4.879219 12.481289 5.772344 16.390758 1.023406 11.978553 7.077877 14.375265 3.379046 11.379800 7.819342 13.854087 4.611987 15.707299 2.115728 12.908677 11.326177 7.048518 7.806182 14.657852 13.664068 3.772848 3.491969 12.148829 11.180769 7.369179 8.813319 11.867153 5.880903 15.586064 16.387363 2.654506 2.365529 15.995445 17.397249 1.697732 0.000000 0.8262801 0.0757434 0.0724324 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= 202 202 204 205 205 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 62570 LenC2= 9293 LenP2D= 27628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.89D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1558.20059973641 -1557.59283288851 0.607766847903 -1558.38759191079 -0.794759022281 -1558.40398939900 -0.016397488215 -1558.61791554724 -0.213926148241 -1558.68128177679 -0.063366229549 -1558.68639681591 -0.005115039119 -1558.68679311156 -0.000396295650 -1558.68685086764 -0.000057756081 -1558.68686223998 -0.000011372337 -1558.68707051846 -0.000208278479 -1558.68707041563 0.000000102830 -1558.68707096983 -0.000000554205 -1558.68707171083 -0.000000740999 -1558.68707182511 -0.000000114281 -1558.68707182683 -0.000000001718 -1558.68707182688 -0.000000000054 -1558.68707182690 -0.000000000020 -1558.68707182690 0.000000000004 -1558.68707183 19 1.554292468473e+03 -6.727581715004e+03 2.087010759838e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.13713447e-03 -7.30547789e-01 -1.62780213e-03 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 16 16 8 8 7 7 7 7 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 0.032573342 -0.021262010 0.059232347 -0.034729289 -0.018182903 -0.057476053 0.015618298 0.051724860 0.001326846 -0.015506727 0.051902004 -0.000858926 0.010378263 -0.001666138 0.001794742 -0.006237283 0.001752374 -0.000157875 0.006653241 -0.013718766 0.000177070 -0.006754859 -0.013653833 -0.000185313 -0.003158134 0.006190704 -0.009903803 0.002090777 0.003457673 0.008731919 0.004853401 0.002963271 -0.000689434 -0.005387345 0.002844248 0.000424464 0.015100853 0.019857304 -0.007831863 -0.013843505 0.017296197 0.006469783 -0.019685007 -0.048382658 -0.001482276 0.017902496 -0.049014621 0.000383036 -0.002568556 0.005359059 -0.001164983 0.002585001 0.005224994 0.001222619 0.004436209 0.004969202 -0.001093367 -0.008252553 0.001272898 -0.004359724 -0.004475737 0.004856515 0.001074630 0.008222140 0.001153535 0.004431518 0.002678937 -0.006720777 -0.003015232 -0.003165754 -0.006104795 0.005002984 0.003115221 -0.006009106 -0.005013540 -0.002674127 -0.006744743 0.003026392 0.003699694 -0.000176140 0.005129202 -0.004784707 0.003823444 -0.002113257 -0.003680666 -0.000098855 -0.005140801 0.004900279 0.003634230 0.002095272 0.000035793 -0.003710778 0.001662793 0.000014083 -0.003615290 -0.001646048 -0.005720557 0.014014644 0.004272137 0.000831095 0.003001913 -0.004257865 0.005695650 0.014082979 -0.004227481 -0.000822770 0.002970801 0.004270656 -0.006970272 -0.009649712 0.004664846 0.012553971 -0.001986813 -0.001661202 0.006997347 -0.009635873 -0.004808698 -0.012518244 -0.002019039 0.001694487 0.059232347 0.014527996 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1558.72405670370 -1558.72423927632 -0.000182572622 -1558.72423963883 -0.000000362508 -1558.72438300895 -0.000143370124 -1558.72438334286 -0.000000333913 -1558.72438349663 -0.000000153768 -1558.72438387096 -0.000000374333 -1558.72438398872 -0.000000117754 -1558.72438398943 -0.000000000715 -1558.72438398947 -0.000000000041 -1558.72438398951 -0.000000000040 -1558.72438399 11 1.552781403515e+03 -6.653443958433e+03 2.050988588040e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.119879 -88.119869 -18.729724 -18.729695 -14.028367 -14.028345 -13.971595 -13.971588 -9.999810 -9.999788 -9.948144 -9.948119 -9.945369 -9.945352 -9.919899 -9.919890 -9.903709 -9.903695 -7.718791 -7.718774 -5.743371 -5.743340 -5.737575 -5.737564 -5.727194 -5.727182 -0.942905 -0.942876 -0.846755 -0.846363 -0.796929 -0.796919 -0.755676 -0.727903 -0.693598 -0.683624 -0.659591 -0.628336 -0.588449 -0.569965 -0.552087 -0.537488 -0.530055 -0.526651 -0.469286 -0.466962 -0.448647 -0.445271 -0.434301 -0.431808 -0.413713 -0.410855 -0.399127 -0.398671 -0.393193 -0.391263 -0.388512 -0.370626 -0.360616 -0.360557 -0.353417 -0.346798 -0.336368 -0.334356 -0.329330 -0.311436 -0.308611 -0.308007 -0.298266 -0.297128 -0.294728 -0.230497 -0.229987 -0.219407 -0.216665 -0.201514 -0.201030 -0.174681 -0.174672 -0.115466 -0.021785 -0.021065 -0.012328 -0.008124 0.054828 0.056308 0.065399 0.065529 0.077088 0.092150 0.100709 0.112413 0.114373 0.117134 0.123492 0.125770 0.129353 0.129646 0.137429 0.142436 0.143647 0.160314 0.165334 0.165509 0.168970 0.171006 0.177419 0.182587 0.185839 0.186963 0.189578 0.193548 0.205407 0.207002 0.223475 0.224551 0.232077 0.235277 0.253949 0.256367 0.261335 0.269502 0.275574 0.289390 0.290825 0.295271 0.300087 0.304689 0.306655 0.317546 0.333058 0.343510 0.344604 0.349141 0.367943 0.391553 0.394168 0.395817 0.401437 0.403122 0.417107 0.432108 0.439020 0.446146 0.455534 0.466385 0.466648 0.489275 0.501005 0.501593 0.512141 0.515638 0.519194 0.523709 0.562809 0.565948 0.577082 0.578214 0.586889 0.590129 0.594913 0.625458 0.635471 0.665776 0.685464 0.691360 0.715327 0.725919 0.738932 0.761631 0.786351 0.801454 0.803078 0.808134 0.833599 0.844522 0.858782 0.862401 0.906603 0.917918 0.934980 0.935249 0.947632 0.948088 0.957228 0.973262 0.976914 0.979163 0.982720 0.991411 1.016480 1.047337 1.060293 1.065696 1.086672 1.100764 1.108497 1.110285 1.115616 1.119545 1.135513 1.143846 1.171119 1.177261 1.231330 1.239063 1.294232 1.296402 1.405481 1.410764 1.424145 1.424915 1.687461 1.687534 5.071774 5.115725 5.120782 5.159867 5.190227 5.198423 7.320838 7.329558 22.409807 22.411044 22.490193 22.494273 22.561199 22.561235 22.602611 22.606382 22.648255 22.648668 31.461094 31.461333 31.479762 31.481136 41.558662 41.558827 191.536445 191.557716 121.096504 121.096505 29.117816 29.117816 22.045782 22.045783 22.050250 22.050250 15.958673 15.958673 15.957225 15.957235 15.958421 15.958423 15.960395 15.960395 15.955840 15.955841 18.395476 18.395482 17.454283 17.455323 17.462955 17.462980 17.476466 17.476485 2.439871 2.439884 2.082749 2.090120 1.775555 1.775588 1.863608 1.628421 1.665673 1.602048 1.781185 1.904269 1.603875 1.759837 1.519714 1.680959 1.538361 1.730380 1.205855 1.216875 1.203594 1.192798 1.177504 1.226055 1.346054 1.341861 1.318053 1.264738 1.302273 1.238889 1.369951 1.259314 1.669776 1.689257 1.346046 1.310124 1.836419 1.975988 1.550854 1.584133 1.428145 1.485208 1.447518 1.298562 1.705469 1.887306 1.944341 1.990625 1.977658 2.345097 2.335182 1.627920 1.627890 2.508909 2.107337 2.126614 2.047890 2.118257 1.228278 1.215554 1.302236 1.295998 1.178881 1.169903 1.319349 1.235536 1.160572 1.310074 1.278538 1.295181 1.394547 1.287908 1.252545 1.228237 1.310066 1.149475 1.206278 1.198882 1.192044 1.225336 1.444764 1.487628 1.364324 1.414599 1.328779 1.417612 1.589979 1.636465 1.571518 1.523277 1.624551 1.449471 1.332440 1.353431 1.292130 1.419380 1.347212 1.722201 1.564056 1.780067 1.243909 1.315916 1.318098 1.645245 2.053485 1.854203 1.756921 1.819975 2.072242 1.874880 2.536116 2.789099 2.607375 2.504525 1.719951 2.392013 2.388793 2.075468 1.947936 1.735814 2.161144 2.219698 2.573766 2.798284 3.079050 2.991364 2.675497 2.313234 2.330566 2.387337 2.324552 2.366562 2.165201 2.297393 2.134915 2.177197 2.176872 2.523166 2.218937 2.284658 2.635936 2.384360 2.606599 3.030720 2.651924 2.578312 2.680851 2.496713 2.861840 2.965012 2.862710 2.865568 3.102354 2.819573 3.129856 3.109301 3.192071 3.189311 3.012269 2.851512 2.905151 2.920359 2.702424 2.732284 2.721111 2.615428 2.897496 2.687763 2.759552 2.652781 2.620194 2.618521 2.768391 2.759669 2.609429 2.769325 2.798873 2.629984 2.846753 2.821252 3.077572 3.092697 3.587394 3.596741 2.963528 3.011842 5.146258 5.145981 13.831798 13.879554 13.879047 13.849413 13.876743 13.831023 29.640067 29.701950 57.408257 57.408054 57.409413 57.408394 57.401125 57.401103 57.380221 57.380704 57.381082 57.381211 80.073408 80.073428 80.074518 80.074512 105.845656 105.845647 495.102344 495.126023 1.552781403515D+03 PT8216.600S Sat Jun 3 11:53:08 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 S S O O N N N N 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 0.050064 0.047069 -0.235747 -0.236332 -0.347418 -0.348387 -0.523302 -0.523364 -0.366470 -0.363677 -0.539557 -0.540615 -0.710493 -0.705417 0.236161 0.236222 -0.408443 -0.408537 0.261864 0.247227 0.262066 0.247147 0.255170 0.218494 0.218331 0.255131 0.307190 0.282401 0.306204 0.281790 0.317088 0.317267 0.204899 0.238216 0.204900 0.238137 0.246287 0.266148 0.246243 0.266045 0.00000 -14.02835 -13.97159 -13.97159 -9.99981 -9.99979 -9.94814 -9.94812 -9.94537 -9.94535 -9.91990 -9.91989 -9.90371 -9.90369 -7.71879 -7.71877 -5.74337 -5.74334 -5.73757 -5.73756 -5.72719 -5.72718 -0.94291 -0.94288 -0.84676 -0.84636 -0.79693 -0.79692 -0.75568 -0.72790 -0.69360 -0.68362 -0.65959 -0.62834 -0.58845 -0.56997 -0.55209 -0.53749 -0.53006 -0.52665 -0.46929 -0.46696 -0.44865 -0.44527 -0.43430 -0.43181 -0.41371 -0.41085 -0.39913 -0.39867 -0.39319 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0.85878 0.86240 0.90660 0.91792 0.93498 0.93525 0.94763 0.94809 0.95723 0.97326 0.97691 0.97916 0.98272 0.99141 1.01648 1.04734 1.06029 1.06570 1.08667 1.10076 1.10850 1.11029 1.11562 1.11954 1.13551 1.14385 1.17112 1.17726 1.23133 1.23906 1.29423 1.29640 1.40548 1.41076 1.42415 1.42492 1.68746 1.68753 5.07177 5.11573 5.12078 5.15987 5.19023 5.19842 7.32084 7.32956 22.40981 22.41104 22.49019 22.49427 22.56120 22.56124 22.60261 22.60638 22.64825 22.64867 31.46109 31.46133 31.47976 31.48114 41.55866 41.55883 191.53644 191.55772 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 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0.89635 0.86766 0.91447 0.12708 0.14172 0.19530 1.17440 0.81416 0.72220 0.77093 0.86016 0.85092 0.90932 0.19612 0.16679 0.20359 1.17440 0.81416 0.72222 0.77087 0.86014 0.85104 0.90921 0.19613 0.16660 0.20369 1.17460 0.81415 0.79246 0.25190 0.84329 0.89463 0.72548 0.02591 0.06300 0.15939 1.17460 0.81415 0.79246 0.25191 0.84329 0.89450 0.72561 0.02603 0.06296 0.15932 1.17434 0.81436 0.73189 0.61427 0.87012 0.83232 0.91705 0.13542 0.08149 0.21511 1.17434 0.81436 0.73189 0.61427 0.87021 0.83241 0.91687 0.13563 0.08155 0.21483 0.50292 0.22784 0.50960 0.24326 0.50293 0.22786 0.50961 0.24324 0.50404 0.23629 0.51334 0.29081 0.51334 0.29079 0.50404 0.23627 0.50544 0.20382 0.50825 0.22033 0.50543 0.20375 0.50826 0.22034 0.49209 0.20144 0.49211 0.20141 0.51415 0.29458 0.51235 0.23761 0.51415 0.29456 0.51235 0.23764 0.50362 0.23665 0.50235 0.21730 0.50362 0.23664 0.50235 0.21729 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 S S O O N N N N 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 0.013570 0.013721 -0.279985 -0.279952 -0.362691 -0.362654 -0.574334 -0.574361 -0.326122 -0.326348 -0.492685 -0.492682 -0.668595 -0.668469 0.255188 0.255179 -0.386366 -0.386370 0.269246 0.247135 0.269211 0.247154 0.259668 0.195848 0.195875 0.259690 0.290745 0.271420 0.290820 0.271402 0.306469 0.306477 0.191268 0.250039 0.191290 0.250015 0.259735 0.280348 0.259745 0.280359 0.00000 -7.38664768e-04 -9.67424784e-01 3.02804352e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0019 -2.4589 0.0077 2.4590 -152.8764 -121.2989 -124.2177 -0.0202 30.0260 0.0145 -20.0787 11.4988 8.5800 -0.0202 30.0260 0.0145 0.2962 -5.2911 -0.1569 0.1473 -169.9699 -0.0777 -0.2413 -11.0768 0.0316 -38.2598 -16456.0141 -1294.3213 -538.0913 -1.9695 1727.7950 0.4515 -1.0321 18.1118 -0.7902 -3192.5387 -2788.0214 -288.3107 -0.3772 212.5354 0.8994 0 -1558.724384 7.208E-9 4.362E-6 -14.9280393,8.5490415,6.3789978,-0.0150173,22.3235889,0.0107481 C01 [X(C10H22N4O2S2)] -0.0007387 -0.9674248 0.003028 @ 0.000004359 0.000008048 0.000000572 -0.000004664 0.000007973 0.000000282 -0.000002901 0.000004228 0.000002495 0.000002284 0.000002533 0.000006698 -0.000004902 -0.000001387 0.000005040 0.000003321 -0.000002856 -0.000004293 0.000000733 0.000003562 0.000008802 -0.000001330 0.000003341 -0.000004875 0.000011332 -0.000000528 -0.000008099 -0.000005910 0.000000783 0.000005006 -0.000001904 -0.000001052 0.000005845 0.000001785 -0.000003766 0.000001896 -0.000010099 -0.000010572 0.000012477 0.000006652 -0.000013666 -0.000008853 0.000000249 -0.000002800 -0.000001117 0.000001501 -0.000000783 -0.000016861 0.000002819 -0.000007915 -0.000001201 -0.000002823 -0.000004815 -0.000001006 -0.000003124 0.000001404 0.000000015 -0.000002407 -0.000003089 0.000001523 0.000002130 0.000004777 -0.000001806 0.000000944 0.000000639 0.000000604 0.000002164 0.000000268 0.000000676 0.000003607 -0.000002592 0.000000392 -0.000003414 -0.000002129 0.000000236 -0.000002592 -0.000000978 -0.000000588 0.000001857 0.000002296 0.000001283 0.000002849 0.000001259 -0.000001708 -0.000002298 0.000002649 -0.000000281 -0.000002442 0.000001264 0.000001752 0.000006214 0.000000580 -0.000005907 -0.000004302 0.000000082 0.000002188 -0.000004305 0.000001072 0.000001953 0.000000686 0.000005072 0.000005169 0.000003530 0.000001586 -0.000002078 -0.000000344 0.000003839 -0.000004290 -0.000000397 0.000000929 -0.000001499 -0.000003401 0.000000118 -0.000000154 0.000001529 0.000000217 0.000001449 0.000003014 0.000000410 -0.000001737 272.26259999999985 AuxInfo=1/0/N:11,12,17,18,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:40SSO1O1NNNNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;;;s1s9;s2s10;s3s5s11;s4s6s12;s7s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000069532 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C10H22N4O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.26259999999985 0 1 AuxInfo=1/0/N:11,12,17,18,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:40SSO1O1NNNNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;;;s1s9;s2s10;s3s5s11;s4s6s12;s7s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4650.inp" -scrdir="/scratch/" chk=000069532-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069532 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 32 32 16 16 14 14 14 14 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 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 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 (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| 0.000016 0.000004 0.026170 0.008920 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.352908e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1490.9495712946 240 544 240 79 79 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 40 40 40 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 0 272.26259999999985 AuxInfo=1/0/N:11,12,17,18,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:40SSO1O1NNNNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;;;s1s9;s2s10;s3s5s11;s4s6s12;s7s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279284 0.000000 5.253792 6.420502 0.000000 6.420548 5.251290 11.384740 0.000000 3.257079 4.341751 2.327221 9.410906 0.000000 4.342215 3.257565 9.412701 2.327203 7.309705 0.000000 7.459106 8.945273 4.316944 13.774712 4.900509 11.530421 0.000000 8.945736 7.458075 13.773932 4.316955 11.529544 4.900680 15.385922 0.000000 2.875494 3.631272 2.854640 8.592583 1.465868 6.676665 6.264747 11.071567 0.000000 3.631147 2.875509 8.594625 2.854510 6.676139 1.465859 11.072294 6.264857 5.861885 0.000000 5.332199 6.612977 2.461278 11.619903 2.468171 9.413582 2.477406 13.391561 3.857399 8.906977 0.000000 6.613900 5.331764 11.620823 2.461324 9.413519 2.468153 13.392846 2.477402 8.907041 3.857353 11.364247 0.000000 1.905600 3.216050 3.885301 7.614050 2.498430 5.785847 7.024754 10.473969 1.535735 4.789435 4.783983 8.160287 0.000000 3.215919 1.905559 7.615208 3.882170 5.785378 2.498573 10.474185 7.023571 4.789445 1.535780 8.159936 4.782965 3.935001 0.000000 4.514960 5.726430 1.270511 10.768452 1.389388 8.675291 3.838427 12.896957 2.503403 8.002152 1.530851 10.785063 3.546864 7.116918 0.000000 5.726893 4.513823 10.769256 1.270508 8.674538 1.389401 12.897924 3.838475 8.001491 2.503354 10.784707 1.530850 7.116703 3.545204 10.046472 0.000000 6.389481 7.927757 2.926608 12.787727 3.722750 10.607898 1.475286 14.713044 4.982332 10.017052 1.544426 12.619314 5.723753 9.348627 2.549892 11.992263 0.000000 7.927772 6.387837 12.786501 2.926470 10.606291 3.723097 14.712448 1.475279 10.015615 4.982563 12.617438 1.544414 9.347872 5.722212 11.990719 2.549964 13.927593 0.000000 3.850465 4.568550 2.351247 9.379693 2.071035 7.587166 6.341991 12.025249 1.105659 6.665101 4.044750 9.859358 2.170680 5.520092 2.530615 8.881993 4.971195 10.921419 0.000000 3.084478 3.074616 3.653938 8.168740 2.123280 6.287728 6.948728 10.445529 1.107260 5.594811 4.476990 8.399295 2.170131 4.366069 3.248619 7.554753 5.764584 9.401545 1.794840 0.000000 4.568127 3.850367 9.381708 2.351582 7.586365 2.071060 12.025928 6.342523 6.664734 1.105648 9.859202 4.044800 5.519648 2.170551 8.882519 2.530799 10.922773 4.972078 7.369700 6.415888 0.000000 3.074267 3.084204 8.171526 3.655922 6.286975 2.123157 10.446525 6.949464 5.594663 1.107238 8.399394 4.477694 4.366019 2.170159 7.555721 3.249756 9.403370 5.765569 6.416112 5.528540 1.794916 0.000000 6.037876 7.017737 2.919382 12.146364 3.027194 9.930347 2.637172 13.687788 4.353363 9.507205 1.107059 11.777932 5.495680 8.668448 2.158045 11.274818 2.150725 12.962098 4.492223 4.763752 10.483672 9.094792 0.000000 4.883738 6.224108 3.338019 11.080997 2.561922 8.819442 2.771922 12.665592 4.021846 8.432100 1.108728 10.667457 4.742813 7.828414 2.187969 10.179288 2.196093 11.961821 4.478742 4.577259 9.428353 7.886043 1.781035 0.000000 6.224822 4.883896 11.081600 3.337921 8.819513 2.562033 12.666054 2.771887 8.432598 4.021890 10.667021 1.108730 7.828954 4.742582 10.179418 2.187945 11.962991 2.196076 9.429019 7.886699 4.479005 4.577330 11.018159 9.940647 0.000000 7.019854 6.038339 12.149376 2.919835 9.931868 3.026666 13.691598 2.637193 9.508536 4.352972 11.780106 1.107062 8.669863 5.494763 11.277156 2.158027 12.966385 2.150734 10.484990 9.095933 4.491271 4.764499 12.249488 11.020699 1.781004 0.000000 2.418002 4.185265 3.710753 8.252544 2.758712 6.456908 6.652887 11.230384 2.194879 5.405194 4.645352 8.855534 1.105026 4.763570 3.480778 7.789505 5.316010 10.114392 2.541504 3.100625 6.072801 4.798094 5.512078 4.637320 8.562325 9.263893 0.000000 2.474438 3.218959 4.591693 7.172484 3.454004 5.593830 8.047808 10.326478 2.194434 4.434757 5.788414 8.013731 1.102519 3.447112 4.454507 6.837315 6.706085 9.103161 2.532370 2.515944 5.001564 4.156453 6.445484 5.813924 7.800780 8.581321 1.800927 0.000000 4.185186 2.418010 8.252934 3.705305 6.456553 2.758647 11.230196 6.650594 5.405315 2.194874 8.854885 4.643234 4.763638 1.105026 7.789333 3.477731 10.114679 5.313155 6.073402 4.798218 2.541471 3.100611 9.262133 8.561736 4.636614 5.509906 5.675817 4.199627 0.000000 3.218862 2.474433 7.174351 4.588724 5.593469 3.454108 10.327151 8.046630 4.434747 2.194477 8.013867 5.787466 3.447107 1.102523 6.837997 4.453024 9.104320 6.704589 5.002031 4.156345 2.532013 2.516211 8.580693 7.800498 5.813727 6.444602 4.199575 2.722725 1.800902 0.000000 2.950441 4.030538 3.234319 9.052599 1.022257 6.849903 4.926869 10.894377 2.142599 6.389099 2.598991 8.826988 2.849838 5.638761 2.093402 8.213660 3.959828 10.058503 2.990512 2.518268 7.376803 5.979950 3.125899 2.256073 8.167119 9.299829 3.170948 3.861987 6.330066 5.628673 0.000000 4.031399 2.952646 9.054931 3.234250 6.850849 1.022239 10.895291 4.926964 6.390870 2.142649 8.827452 2.598907 5.640080 2.851347 8.215032 2.093353 10.060264 3.960113 7.378853 5.982387 2.990489 2.517213 9.298789 8.167404 2.256165 3.125238 6.330911 5.630044 3.172797 3.863253 6.281226 0.000000 6.054491 7.832828 3.126429 12.460106 3.813691 10.326537 2.184394 14.587402 4.959348 9.662438 2.180716 12.404906 5.411967 9.106754 2.804631 11.712838 1.116121 13.765412 4.972658 5.873605 10.522527 8.958176 3.076637 2.545043 11.818309 12.689289 4.819358 6.390737 9.955120 8.806421 4.052064 9.835313 0.000000 6.948753 8.394869 2.606329 13.336356 4.066964 11.213859 2.108869 15.407937 5.148341 10.535667 2.153094 13.297223 6.005378 9.753854 2.714564 12.598975 1.103431 14.564228 4.900191 5.932553 11.398497 9.966672 2.485080 3.084734 12.664965 13.700144 5.598886 6.888843 10.475193 9.419464 4.528065 10.719826 1.779737 0.000000 7.831698 6.051881 12.456710 3.125919 10.323324 3.814442 14.584347 2.184374 9.659660 4.959891 12.400877 2.180707 9.104917 5.410355 11.709281 2.804713 13.763039 1.116118 10.519918 8.954971 4.974461 5.874501 12.682823 11.815102 2.545046 3.076643 9.953741 8.804461 4.816638 6.389185 9.832075 4.052797 13.664358 14.338513 0.000000 8.395126 6.946855 13.335562 2.606389 11.212290 4.067238 15.408167 2.108868 10.534017 5.148539 13.295861 2.153107 9.753048 6.003340 12.597776 2.714691 14.564954 1.103432 11.396847 9.964412 4.900922 5.934023 13.696345 12.664283 3.084740 2.485131 10.475036 9.418055 5.595070 6.886818 10.718059 4.528253 14.341678 15.180981 1.779710 0.000000 7.329706 8.866516 4.941724 13.531404 5.105735 11.259768 1.024644 14.982002 6.523596 10.892158 2.817553 13.024694 7.154090 10.415874 4.257189 12.608200 2.117185 14.376233 6.757813 7.185769 11.869601 10.228009 3.077016 2.694933 12.280928 13.257455 6.782081 8.222239 11.203421 10.347798 4.936196 10.580461 2.519924 2.998128 14.313603 15.085961 0.000000 8.353964 9.896493 4.879295 14.709361 5.772141 12.482545 1.023411 16.391085 7.077737 11.979709 3.379114 14.376940 7.820736 11.380312 4.611977 13.855496 2.115718 15.707053 7.047880 7.805313 12.909819 11.327704 3.492138 3.772860 13.664823 14.662145 7.371793 8.814745 12.148861 11.181767 5.880750 11.868362 2.654341 2.365652 15.583265 16.388030 1.697727 0.000000 8.866940 7.329063 13.530268 4.941722 11.258990 5.106151 14.981333 1.024639 10.891729 6.523912 13.023037 2.817751 10.415841 7.153454 12.607003 4.257364 14.376251 2.117199 11.869268 10.227493 6.758625 7.186332 13.253269 12.280159 2.695131 3.077300 11.203654 10.347457 6.780685 8.221606 10.579742 4.936597 14.316041 15.085122 2.519814 2.998120 14.565136 15.995013 0.000000 9.896793 8.352623 14.708054 4.879219 12.481288 5.772344 16.390758 1.023406 11.978552 7.077876 14.375265 3.379046 11.379800 7.819342 13.854086 4.611987 15.707299 2.115728 12.908676 11.326176 7.048518 7.806181 14.657852 13.664068 3.772848 3.491969 12.148829 11.180768 7.369179 8.813319 11.867152 5.880902 15.586064 16.387363 2.654506 2.365529 15.995445 17.397249 1.697731 0.000000 C10H22N4O2S2 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 0 272.26259999999985 AuxInfo=1/0/N:11,12,17,18,9,10,13,14,15,16,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:9.3,10.3,15.1,16.1/rA:40SSO1O1NNNNCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;;;;;s5;s6;;;s1s9;s2s10;s3s5s11;s4s6s12;s7s11;s8s12;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s5;s6;s17;s17;s18;s18;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8262800 0.0757434 0.0724324 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= 12880 NPrTT= 62570 LenC2= 9293 LenP2D= 27628. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.89D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 203 203 203 203 203 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1558.24588548581 -1557.56220019693 0.683685288884 -1558.43918162190 -0.876981424970 -1558.59127471851 -0.152093096618 -1558.68096489976 -0.089690181247 -1558.72133062423 -0.040365724466 -1558.72408671638 -0.002756092153 -1558.72422412800 -0.000137411623 -1558.72423291564 -0.000008787637 -1558.72423796865 -0.000005053012 -1558.72438280493 -0.000144836275 -1558.72438084734 0.000001957589 -1558.72438379693 -0.000002949596 -1558.72438390461 -0.000000107677 -1558.72438396755 -0.000000062938 -1558.72438396929 -0.000000001738 -1558.72438396932 -0.000000000032 -1558.72438396934 -0.000000000022 -1558.72438397 18 1.552781399999e+03 -6.653443923973e+03 2.050988568710e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 3.49D+02 6.61D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 1.19D+02 2.36D+00. 120 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 3.01D-01 4.78D-02. 120 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.49D-04 9.24D-04. 64 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 6.54D-09 6.08D-06. 5 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 3.22D-13 4.04D-08. 2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 2.28D-16 1.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 551 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.874 0.000 160.384 -11.407 0.034 131.213 395.236 0.005 286.947 -34.304 0.120 247.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2421S Sat Jun 3 12:03:23 2017 -88.11988 -88.11987 -18.72972 -18.72970 -14.02837 -14.02835 -13.97159 -13.97159 -9.99981 -9.99979 -9.94814 -9.94812 -9.94537 -9.94535 -9.91990 -9.91989 -9.90371 -9.90369 -7.71879 -7.71877 -5.74337 -5.74334 -5.73757 -5.73756 -5.72719 -5.72718 -0.94290 -0.94288 -0.84676 -0.84636 -0.79693 -0.79692 -0.75568 -0.72790 -0.69360 -0.68362 -0.65959 -0.62834 -0.58845 -0.56997 -0.55209 -0.53749 -0.53006 -0.52665 -0.46929 -0.46696 -0.44865 -0.44527 -0.43430 -0.43181 -0.41371 -0.41085 -0.39913 -0.39867 -0.39319 -0.39126 -0.38851 -0.37063 -0.36062 -0.36056 -0.35342 -0.34680 -0.33637 -0.33436 -0.32933 -0.31144 -0.30861 -0.30801 -0.29827 -0.29713 -0.29473 -0.23050 -0.22999 -0.21941 -0.21666 -0.20151 -0.20103 -0.17468 -0.17467 -0.11547 -0.02179 -0.02106 -0.01233 -0.00812 0.05483 0.05631 0.06540 0.06553 0.07709 0.09215 0.10071 0.11241 0.11437 0.11713 0.12349 0.12577 0.12935 0.12965 0.13743 0.14244 0.14365 0.16031 0.16533 0.16551 0.16897 0.17101 0.17742 0.18259 0.18584 0.18696 0.18958 0.19355 0.20541 0.20700 0.22347 0.22455 0.23208 0.23528 0.25395 0.25637 0.26134 0.26950 0.27557 0.28939 0.29082 0.29527 0.30009 0.30469 0.30665 0.31755 0.33306 0.34351 0.34460 0.34914 0.36794 0.39155 0.39417 0.39582 0.40144 0.40312 0.41711 0.43211 0.43902 0.44615 0.45553 0.46639 0.46665 0.48927 0.50100 0.50159 0.51214 0.51564 0.51919 0.52371 0.56281 0.56595 0.57708 0.57821 0.58689 0.59013 0.59491 0.62546 0.63547 0.66578 0.68546 0.69136 0.71533 0.72592 0.73893 0.76163 0.78635 0.80145 0.80308 0.80813 0.83360 0.84452 0.85878 0.86240 0.90660 0.91792 0.93498 0.93525 0.94763 0.94809 0.95723 0.97326 0.97691 0.97916 0.98272 0.99141 1.01648 1.04734 1.06029 1.06570 1.08667 1.10076 1.10850 1.11029 1.11562 1.11954 1.13551 1.14385 1.17112 1.17726 1.23133 1.23906 1.29423 1.29640 1.40548 1.41076 1.42415 1.42492 1.68746 1.68753 5.07177 5.11573 5.12078 5.15987 5.19023 5.19842 7.32084 7.32956 22.40981 22.41104 22.49019 22.49427 22.56120 22.56124 22.60261 22.60638 22.64825 22.64867 31.46109 31.46133 31.47976 31.48114 41.55866 41.55883 191.53644 191.55772 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 S S O O N N N N 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 0.013569 0.013720 -0.279984 -0.279953 -0.362692 -0.362653 -0.574334 -0.574361 -0.326119 -0.326350 -0.492688 -0.492679 -0.668595 -0.668469 0.255187 0.255180 -0.386364 -0.386371 0.269246 0.247134 0.269212 0.247154 0.259668 0.195849 0.195874 0.259689 0.290744 0.271419 0.290821 0.271403 0.306469 0.306477 0.191267 0.250038 0.191290 0.250015 0.259735 0.280348 0.259745 0.280359 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 S S O O N N N N C C C C C C C C C C 0.013569 0.013720 -0.279984 -0.279953 -0.056223 -0.056176 -0.034251 -0.034258 0.190261 0.190015 -0.037171 -0.037116 -0.106431 -0.106246 0.255187 0.255180 0.054942 0.054934 0.00000 6.25423546e-04 9.67415032e-01 5.25779286e-03 2.74874496e+02 2.86977405e-04 1.60384223e+02 -1.14067637e+01 3.37623626e-02 1.31212594e+02 -11.3419 -0.0020 0.0016 0.0021 3.4959 3.6948 12.2097 13.4054 22.4856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7797 13.4037 22.4412 23.9973 34.8932 42.6887 44.1159 51.8108 68.6535 80.3825 86.5404 108.0725 110.7899 144.6997 171.0372 188.1119 204.3554 216.0131 216.5230 258.6919 261.6109 315.4122 318.0397 355.1858 356.0794 404.1030 411.1186 415.1783 468.4209 473.1683 575.6173 576.0878 579.4557 581.9374 594.0228 594.1994 621.0146 622.1527 698.6101 699.1338 792.1607 792.2241 805.5432 808.1972 903.9970 906.2433 950.7406 951.8127 983.1526 984.9789 1020.9557 1024.3562 1042.4919 1042.7591 1086.0664 1086.3780 1103.5325 1104.0128 1138.9378 1139.2957 1171.2404 1173.0086 1210.4209 1212.4390 1231.3258 1232.3064 1233.2623 1239.3439 1286.3506 1291.3343 1296.1691 1296.1880 1330.8220 1330.9624 1362.2929 1362.9952 1383.6087 1383.6463 1413.3075 1414.0415 1444.4748 1444.5493 1450.7042 1452.2860 1483.2389 1486.8038 1488.5716 1488.6782 1614.3727 1615.0540 1643.3792 1643.4034 2895.7925 2895.8451 2979.3774 2979.4279 2991.8476 2992.0874 3019.5125 3020.5215 3040.6448 3040.6491 3060.3112 3060.5285 3068.9207 3068.9449 3101.7962 3103.0541 3464.8303 3464.9090 3542.0066 3542.2691 3591.7766 3591.8511 5.8274 6.0685 4.2004 4.4210 4.8054 5.7147 6.7363 3.3731 2.7378 3.7045 2.4367 3.7782 3.7879 2.9383 3.2492 2.7929 4.7333 1.2782 1.2667 3.8893 5.3410 2.9262 2.8805 3.0129 2.8325 7.1107 3.2143 4.0773 2.5522 2.5552 3.1963 2.3047 2.1931 1.9097 1.3575 1.3717 1.7669 1.8209 3.9648 4.0149 1.3405 1.3364 1.8711 1.9044 2.7811 2.8274 1.7679 1.7867 2.3151 2.3351 1.8303 1.8566 2.5543 2.5259 1.9810 1.9627 3.5456 3.5408 1.7178 1.7293 1.1971 1.1979 1.4278 1.4930 1.4007 1.3854 1.5176 1.4400 1.1586 1.1703 1.1214 1.1216 1.4594 1.4613 1.3391 1.3376 1.4407 1.4410 1.0962 1.0953 1.0984 1.0982 1.1337 1.1141 1.8401 1.8887 1.0845 1.0847 6.0505 6.1552 1.0982 1.0981 1.0721 1.0721 1.0614 1.0614 1.0614 1.0614 1.0585 1.0588 1.0954 1.0954 1.1001 1.1001 1.0929 1.0929 1.1068 1.1059 1.0451 1.0451 1.0775 1.0775 1.0977 1.0977 0.0001 0.0006 0.0012 0.0015 0.0034 0.0061 0.0077 0.0053 0.0076 0.0141 0.0108 0.0260 0.0274 0.0362 0.0560 0.0582 0.1165 0.0351 0.0350 0.1534 0.2154 0.1715 0.1717 0.2239 0.2116 0.6841 0.3201 0.4141 0.3299 0.3371 0.6240 0.4507 0.4339 0.3810 0.2822 0.2853 0.4015 0.4153 1.1401 1.1562 0.4956 0.4942 0.7154 0.7329 1.3391 1.3681 0.9415 0.9537 1.3184 1.3348 1.1241 1.1478 1.6356 1.6182 1.3767 1.3648 2.5440 2.5427 1.3128 1.3225 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