Gaussian 09 GINC-KIMIK2025 CBGUSER 000257057 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13339.inp" -scrdir="/scratch/" chk=000257057.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257057 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 8 12 28 9 13 29 8 9 10 11 18 19 20 21 22 23 24 25 26 27 16 30 31 17 32 33 34 35 36 37 38 39 1.3781 1.4764 1.3781 1.4764 1.2171 1.2171 1.4804 1.3982 1.0197 1.4804 1.3982 1.0197 1.5561 1.5561 1.5384 1.5384 1.1157 1.1171 1.1171 1.1157 1.0954 1.0965 1.0966 1.0966 1.0965 1.0954 1.5122 1.1079 1.1034 1.5122 1.1079 1.1034 1.0983 1.0992 1.0964 1.0983 1.0992 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 8 8 12 9 9 13 8 8 8 9 9 10 5 5 5 7 7 18 6 6 6 7 7 20 7 7 7 22 22 23 7 7 7 25 25 26 1 1 3 2 2 4 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 12 28 28 13 29 29 9 10 11 10 11 11 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 5 5 4 6 6 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 114.9902 114.9894 118.6682 116.7461 118.1193 118.6679 116.7467 118.1194 112.4109 107.4116 110.1787 110.1781 107.4117 109.2293 114.3149 107.0911 109.3343 109.3389 110.3649 106.021 114.3139 109.3348 107.0908 110.3652 109.3401 106.0201 112.4779 111.4228 111.5677 107.2697 106.9655 106.8215 111.5673 111.4232 112.4781 106.8208 106.9665 107.2694 124.2159 108.5818 127.0454 124.2161 108.5814 127.0454 103.6457 105.8252 108.3713 113.9022 113.7812 110.6129 103.646 105.8243 108.3715 113.9024 113.7811 110.6131 111.5218 111.2235 111.1342 106.7542 108.1347 107.8772 111.5217 111.2236 111.1343 106.7542 108.1346 107.8773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 12 12 12 28 28 28 8 8 28 28 13 13 13 29 29 29 9 9 29 29 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 33 1 1 1 1 1 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 5 16 30 31 4 6 17 32 33 7 18 19 7 18 19 1 3 1 3 7 20 21 7 20 21 2 4 2 4 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 -12.7593 171.5194 169.4145 -70.4409 48.2253 -12.7737 171.5076 169.4124 -70.443 48.223 111.4309 -127.2971 -12.8483 -39.8587 81.4133 -164.1379 -161.0532 23.38 -10.1572 174.276 111.4365 -12.8429 -127.2907 -39.8539 -164.1333 81.4189 -161.0565 23.3795 -10.1595 174.2764 -59.9239 -179.9474 63.8038 178.7194 58.6958 -57.5529 59.8387 -60.1849 -176.4336 -59.9267 63.8012 -179.9502 59.8352 -176.4368 -60.1882 178.7157 -57.5564 58.6923 55.6471 176.1422 -64.5591 -67.0997 53.3954 172.6941 175.1365 -64.3683 54.9304 172.6973 53.3995 -67.0955 -64.5555 176.1468 55.6517 54.9334 -64.3644 175.1406 -61.8436 57.2057 177.4162 -176.3341 -57.2848 62.9258 55.6339 174.6833 -65.1062 -61.8452 57.204 177.4148 -176.3348 -57.2856 62.9251 55.6327 174.682 -65.1073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 200 234 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9804 LenP2D= 31275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.01D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 200 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00236 0.00261 0.00390 0.00518 0.00604 0.00613 0.00695 0.00755 0.01033 0.01054 0.01302 0.01829 0.01894 0.02008 0.02993 0.03894 0.04563 0.04940 0.04999 0.05305 0.05340 0.05388 0.05391 0.05461 0.05470 0.05476 0.05479 0.05608 0.05643 0.05699 0.05801 0.05830 0.05835 0.06737 0.06967 0.08507 0.09637 0.09718 0.11071 0.11117 0.13095 0.13420 0.13508 0.13615 0.15159 0.15349 0.15917 0.15982 0.15990 0.15991 0.16000 0.16000 0.16000 0.16002 0.16007 0.16015 0.16048 0.16052 0.16122 0.17730 0.21940 0.22005 0.22157 0.22312 0.24367 0.24927 0.25004 0.25023 0.25462 0.26660 0.27175 0.27288 0.28644 0.28680 0.31126 0.31228 0.31858 0.31900 0.31993 0.32006 0.32052 0.32812 0.32843 0.33309 0.33318 0.33766 0.33776 0.33868 0.33870 0.34064 0.34066 0.34081 0.34084 0.34088 0.34118 0.34234 0.34267 0.34539 0.35075 0.35911 0.40388 0.44356 0.44386 0.44845 0.45981 0.49491 0.54656 0.69476 0.82896 0.96728 RFO step: Lambda=-3.02628690D-08. 1 2 3 0.00140013 0.00000197 0.00000000 0.00000135 0.00000004 0.00000004 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 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 2.65311 2.81552 2.65305 2.81559 2.38134 2.38123 2.76681 2.60765 1.92762 2.76667 2.60782 1.92763 2.95005 2.95030 2.93202 2.93230 2.09752 2.08615 2.08622 2.09748 2.09203 2.09010 2.09035 2.09015 2.09002 2.09197 2.88323 2.08853 2.08843 2.88323 2.08850 2.08844 2.08601 2.08529 2.08919 2.08603 2.08529 2.08918 2.00405 2.00410 2.13142 2.10742 2.04344 2.13144 2.10796 2.04279 1.94539 1.87422 1.93138 1.93176 1.87400 1.90737 1.99766 1.92600 1.85291 1.88645 1.91771 1.87994 1.99776 1.85258 1.92585 1.91738 1.88664 1.88050 1.95111 1.93549 1.93518 1.88924 1.87064 1.87927 1.93528 1.93560 1.95047 1.87962 1.87059 1.88941 2.17597 1.90592 2.20127 2.17617 1.90561 2.20138 1.86103 1.87873 1.89777 1.96233 1.96105 1.89990 1.86084 1.87852 1.89780 1.96245 1.96107 1.90011 1.93721 1.93402 1.91590 1.89382 1.89122 1.89049 1.93734 1.93383 1.91592 1.89386 1.89124 1.89047 -0.20215 2.94672 3.12226 -1.05156 1.00399 -0.20235 2.94614 3.12873 -1.04516 1.01053 2.09485 -2.05603 -0.02365 -0.99975 1.13255 -3.11825 -3.08508 0.06392 0.01115 -3.12303 2.08619 -0.03171 -2.06449 -1.00619 -3.12409 1.12632 -3.08122 0.06740 0.01291 -3.12167 -0.96486 -3.11857 1.11762 -3.08339 1.04609 -1.00090 1.11932 -1.03439 -3.08138 -0.96038 1.12149 -3.11411 1.12432 -3.07699 -1.02940 -3.07830 -0.99643 1.05116 1.02670 3.13680 -1.05956 -1.10036 1.00974 3.09657 3.12251 -1.05057 1.03626 3.08678 0.99939 -1.11057 -1.06971 3.12608 1.01612 1.02643 -1.06096 3.11226 -1.05545 1.05006 3.13743 -3.11047 -1.00496 1.08242 1.02206 3.12757 -1.06824 -1.05533 1.05019 3.13743 -3.11003 -1.00452 1.08272 1.02211 3.12763 -1.06832 -0.00002 -0.00002 -0.00003 -0.00002 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 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-0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00005 0.00004 0.00002 -0.00007 0.00003 -0.00007 0.00000 0.00014 0.00002 -0.00009 -0.00001 -0.00005 -0.00001 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00001 -0.00006 0.00004 0.00003 -0.00003 0.00001 0.00045 0.00027 -0.00012 -0.00015 -0.00020 0.00077 0.00083 0.00219 0.00216 0.00219 0.00010 0.00028 0.00015 0.00053 0.00071 0.00058 0.00032 0.00014 -0.00009 -0.00028 0.00035 0.00035 0.00047 0.00059 0.00059 0.00072 0.00016 0.00022 -0.00008 -0.00001 -0.00033 -0.00043 -0.00046 -0.00032 -0.00043 -0.00045 -0.00027 -0.00037 -0.00039 -0.00020 -0.00028 -0.00024 -0.00020 -0.00027 -0.00024 -0.00026 -0.00034 -0.00030 -0.00127 -0.00130 -0.00131 -0.00118 -0.00121 -0.00122 -0.00122 -0.00125 -0.00126 -0.00108 -0.00105 -0.00100 -0.00112 -0.00109 -0.00105 -0.00112 -0.00109 -0.00104 0.00005 0.00005 0.00005 0.00001 0.00001 0.00001 0.00013 0.00013 0.00013 0.00022 0.00022 0.00022 0.00009 0.00009 0.00009 0.00023 0.00023 0.00023 2.65308 2.81549 2.65300 2.81554 2.38138 2.38126 2.76677 2.60764 1.92762 2.76663 2.60781 1.92763 2.95004 2.95027 2.93203 2.93231 2.09754 2.08614 2.08621 2.09749 2.09204 2.09009 2.09034 2.09014 2.09002 2.09197 2.88325 2.08854 2.08842 2.88326 2.08849 2.08845 2.08600 2.08528 2.08920 2.08602 2.08527 2.08918 2.00417 2.00421 2.13135 2.10745 2.04346 2.13140 2.10796 2.04283 1.94529 1.87427 1.93144 1.93178 1.87407 1.90727 1.99761 1.92601 1.85282 1.88661 1.91775 1.87987 1.99771 1.85251 1.92582 1.91744 1.88678 1.88044 1.95117 1.93543 1.93514 1.88921 1.87067 1.87932 1.93525 1.93553 1.95055 1.87964 1.87062 1.88938 2.17596 1.90594 2.20126 2.17613 1.90563 2.20140 1.86108 1.87877 1.89780 1.96226 1.96108 1.89983 1.86084 1.87866 1.89782 1.96236 1.96106 1.90006 1.93720 1.93401 1.91594 1.89383 1.89120 1.89047 1.93736 1.93376 1.91596 1.89389 1.89121 1.89047 -0.20171 2.94699 3.12214 -1.05171 1.00379 -0.20158 2.94697 3.13092 -1.04300 1.01273 2.09495 -2.05575 -0.02350 -0.99922 1.13326 -3.11767 -3.08476 0.06407 0.01106 -3.12330 2.08654 -0.03136 -2.06401 -1.00560 -3.12349 1.12704 -3.08106 0.06762 0.01283 -3.12168 -0.96519 -3.11900 1.11717 -3.08371 1.04567 -1.00135 1.11905 -1.03476 -3.08178 -0.96059 1.12121 -3.11435 1.12412 -3.07726 -1.02964 -3.07856 -0.99677 1.05086 1.02543 3.13550 -1.06087 -1.10154 1.00853 3.09534 3.12130 -1.05182 1.03500 3.08571 0.99835 -1.11157 -1.07084 3.12499 1.01507 1.02531 -1.06205 3.11122 -1.05540 1.05010 3.13748 -3.11046 -1.00495 1.08243 1.02219 3.12769 -1.06811 -1.05511 1.05041 3.13765 -3.10994 -1.00443 1.08281 1.02234 3.12786 -1.06809 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000009 0.008198 0.001400 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.634211e-08 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 8 12 28 9 13 29 8 9 10 11 18 19 20 21 22 23 24 25 26 27 16 30 31 17 32 33 34 35 36 37 38 39 1.404 1.4899 1.4039 1.4899 1.2602 1.2601 1.4641 1.3799 1.0201 1.4641 1.38 1.0201 1.5611 1.5612 1.5516 1.5517 1.11 1.1039 1.104 1.1099 1.1071 1.106 1.1062 1.1061 1.106 1.107 1.5257 1.1052 1.1051 1.5257 1.1052 1.1052 1.1039 1.1035 1.1056 1.1039 1.1035 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 13 8 8 12 9 9 13 8 8 8 9 9 10 5 5 5 7 7 18 6 6 6 7 7 20 7 7 7 22 22 23 7 7 7 25 25 26 1 1 3 2 2 4 1 1 1 16 16 30 2 2 2 17 17 32 14 14 14 34 34 35 15 15 15 37 37 38 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 12 28 28 13 29 29 9 10 11 10 11 11 7 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 3 5 5 4 6 6 16 30 31 30 31 31 17 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 114.8235 114.8267 122.1213 120.7465 117.0805 122.1226 120.7774 117.0434 111.4627 107.3848 110.66 110.6817 107.3722 109.284 114.4577 110.3515 106.1641 108.0857 109.877 107.7129 114.4631 106.1448 110.3428 109.8579 108.0967 107.7448 111.7906 110.8954 110.8774 108.2454 107.18 107.6745 110.8832 110.9014 111.7537 107.6942 107.177 108.2555 124.6739 109.2012 126.1234 124.6852 109.1835 126.13 106.6289 107.6433 108.7344 112.4332 112.3598 108.8563 106.6181 107.6311 108.7361 112.4401 112.361 108.8682 110.9941 110.8111 109.7729 108.508 108.3587 108.3169 111.0016 110.8001 109.7743 108.51 108.3601 108.3157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 12 12 12 28 28 28 8 8 28 28 13 13 13 29 29 29 9 9 29 29 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 1 1 1 30 30 30 31 31 31 2 2 2 32 32 32 33 33 1 1 1 1 1 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 5 16 30 31 4 6 17 32 33 7 18 19 7 18 19 1 3 1 3 7 20 21 7 20 21 2 4 2 4 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 -11.5826 168.8345 178.8921 -60.25 57.5243 -11.5936 168.8016 179.2632 -59.8833 57.8993 120.0261 -117.8021 -1.3548 -57.2815 64.8903 -178.6624 -176.7621 3.6626 0.6391 -178.9362 119.53 -1.8166 -118.2864 -57.6505 -178.997 64.5332 -176.5408 3.8615 0.7394 -178.8583 -55.2823 -178.6806 64.0351 -176.665 59.9367 -57.3475 64.1322 -59.2661 -176.5503 -55.0259 64.2566 -178.4251 64.4189 -176.2986 -58.9803 -176.3736 -57.0911 60.2272 58.8253 179.7253 -60.7085 -63.046 57.854 177.4202 178.9069 -60.1931 59.3731 176.8597 57.261 -63.6309 -61.2901 179.1112 58.2193 58.8101 -60.7886 178.3195 -60.4731 60.1638 179.7617 -178.2169 -57.58 62.0178 58.5595 179.1964 -61.2057 -60.4657 60.1713 179.7616 -178.1918 -57.5547 62.0355 58.5627 179.1998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.822069 0.000000 2.294926 3.322832 0.000000 3.322844 2.294930 3.059986 0.000000 2.254307 4.602625 2.342323 3.722406 0.000000 4.602539 2.254305 3.722290 2.342318 3.682297 0.000000 4.457173 4.457210 4.051436 4.051475 2.551477 2.551455 0.000000 3.618388 4.301739 2.896389 4.036698 1.480400 3.091243 1.556087 0.000000 4.301636 3.618395 4.036592 2.896378 3.091236 1.480400 1.556077 2.586324 0.000000 5.853971 4.853339 5.015547 5.076723 3.850973 3.035967 1.538362 2.494112 2.537592 0.000000 4.853373 5.854031 5.076750 5.015622 3.036047 3.850973 1.538377 2.537622 2.494118 2.508392 0.000000 1.378081 3.977495 1.217088 3.049643 1.398153 3.741505 3.547050 2.476360 3.602952 4.781121 4.271763 0.000000 3.977452 1.378087 3.049577 1.217085 3.741564 1.398151 3.547069 3.603023 2.476354 4.271717 4.781167 3.276234 0.000000 1.476384 4.832385 2.718849 3.343627 3.611720 5.186051 5.637399 4.834202 5.203844 6.969054 6.181002 2.407880 4.202950 0.000000 4.832280 1.476387 3.343457 2.718867 5.185996 3.611700 5.637350 5.203810 4.834166 6.180892 6.969045 4.202855 2.407876 4.421546 0.000000 2.349469 6.267266 4.147066 4.542687 4.589470 6.458637 6.692523 5.964305 6.271901 8.123902 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0.12451 1.17434 0.81418 0.72549 0.67439 0.84340 0.88405 0.89585 0.14154 0.14659 0.12455 1.17422 0.81425 0.72360 0.70808 0.89700 0.90452 0.92223 0.18402 0.20104 0.21722 1.17422 0.81425 0.72358 0.70814 0.89560 0.90591 0.92223 0.18136 0.20374 0.21724 1.17445 0.81422 0.80337 0.11507 0.81870 0.87017 0.80891 0.11251 0.05468 0.12480 1.17445 0.81422 0.80337 0.11508 0.81745 0.87142 0.80890 0.11330 0.05394 0.12480 1.17442 0.81418 0.74997 0.61345 0.94608 0.67494 0.96494 0.09924 0.03826 0.16136 1.17442 0.81418 0.74997 0.61345 0.94770 0.67336 0.96490 0.09867 0.03881 0.16133 1.17420 0.81433 0.72731 0.67324 0.88269 0.92498 0.92404 0.14528 0.21248 0.21037 1.17420 0.81433 0.72731 0.67324 0.88183 0.92584 0.92404 0.14374 0.21402 0.21038 0.51182 0.27051 0.50377 0.24784 0.50376 0.24779 0.51182 0.27047 0.51709 0.27381 0.51352 0.25968 0.51304 0.25771 0.51303 0.25769 0.51352 0.25966 0.51708 0.27379 0.49478 0.20049 0.49478 0.20049 0.50925 0.23213 0.51327 0.26566 0.50925 0.23212 0.51328 0.26567 0.51131 0.26239 0.51074 0.25874 0.51163 0.27903 0.51131 0.26239 0.51074 0.25875 0.51163 0.27903 -0.0410 2.6240 0.0000 2.6243 -101.2550 -85.9548 -109.4139 -0.2459 3.9048 0.0596 -2.3804 12.9198 -10.5394 -0.2459 3.9048 0.0596 1.8006 -14.3025 -0.2674 0.2436 -11.0153 -0.0214 0.3729 6.5945 -0.1593 -2.9875 -2486.2427 -3096.7628 -614.0098 2.5139 -40.9637 7.0950 -0.6422 -45.2533 -0.5640 -880.0120 -511.8763 -629.8714 -0.0841 -16.0591 1.7847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.063275 0.000000 2.360534 3.478905 0.000000 3.480249 2.360573 3.109274 0.000000 2.269274 4.692738 2.354228 3.566737 0.000000 4.701163 2.269070 3.576376 2.354321 3.494196 0.000000 4.639101 4.635514 4.078430 4.073850 2.544276 2.544403 0.000000 3.666558 4.553443 2.910679 4.042605 1.464132 3.027806 1.561101 0.000000 4.563536 3.666235 4.052426 2.910938 3.030041 1.464059 1.561229 2.580314 0.000000 6.005359 5.073863 5.000673 5.157537 3.851002 3.096175 1.551560 2.508344 2.560431 0.000000 5.072532 6.001544 5.158239 4.994207 3.092846 3.850889 1.551705 2.560109 2.508362 2.530876 0.000000 1.403964 4.173219 1.260152 3.086872 1.379911 3.685316 3.624429 2.489247 3.698381 4.832489 4.387338 0.000000 4.176626 1.403932 3.090001 1.260090 3.678559 1.379998 3.621192 3.690042 2.489275 4.388352 4.828508 3.366168 0.000000 1.489910 5.099354 2.774784 3.641842 3.626458 5.357130 5.855010 4.905285 5.526016 7.158453 6.432207 2.438711 4.477794 0.000000 5.093751 1.489946 3.632627 2.775048 5.344409 3.626347 5.849353 5.512377 4.904897 6.431449 7.151831 4.468246 2.438758 4.695308 0.000000 2.418424 6.462937 4.261761 4.738109 4.674276 6.619566 6.942242 6.077565 6.602144 8.350491 7.256222 3.716985 5.748735 1.525739 5.992394 0.000000 6.453025 2.418284 4.722859 4.262486 6.603351 4.673380 6.934537 6.584498 6.076343 7.253422 8.342739 5.734746 3.716931 5.987111 1.525742 7.293000 0.000000 4.289095 5.558598 3.632023 5.140532 2.122749 4.053450 2.178274 1.109961 3.524889 2.711794 2.770105 3.203080 4.779527 5.597234 6.497350 6.693822 7.485132 0.000000 3.878468 3.848583 2.407460 3.869136 2.064536 2.737439 2.197186 1.103945 2.855975 2.715071 3.516384 2.507657 3.284418 4.874596 4.786090 6.217800 5.707788 1.787824 0.000000 3.862036 3.878116 3.881023 2.407430 2.741688 2.064244 2.197079 2.857570 1.103978 3.516341 2.712603 3.295506 2.507416 4.802953 4.874556 5.729252 6.217235 3.844062 3.275801 0.000000 5.570368 4.291188 5.150532 3.636370 4.056238 2.122559 2.178516 3.524887 1.109937 2.768344 2.714436 4.788394 3.205826 6.513476 5.600292 7.506800 6.696686 4.338112 3.841858 1.788195 0.000000 6.135413 4.456235 4.726077 5.024434 4.122185 2.827011 2.215435 2.755084 2.854588 1.107054 3.512542 4.842991 4.058435 7.133484 5.820597 8.448079 6.467646 3.067705 2.495244 3.872990 3.180567 0.000000 6.808092 5.517674 5.920951 5.588294 4.716168 3.444264 2.203356 3.490842 2.798605 1.106034 2.784333 5.714048 4.814917 7.944410 6.951258 9.084834 7.750095 3.734467 3.742990 3.796007 2.546959 1.793208 0.000000 6.402309 5.991566 5.447691 6.058400 4.151961 4.114754 2.203226 2.756762 3.528959 1.106167 2.777382 5.234824 5.340048 7.643701 7.288400 8.803887 8.073150 2.491326 3.064447 4.369630 3.772918 1.781178 1.786007 0.000000 5.997069 6.406213 6.064149 5.451255 4.114698 4.157011 2.203348 3.528440 2.761714 2.772869 1.106060 5.344276 5.238995 7.297579 7.646252 8.085819 8.805543 3.771277 4.369541 3.068347 2.499647 3.804759 2.567311 3.113864 0.000000 5.503494 6.801591 5.579880 5.909196 3.431674 4.715982 2.203529 2.793591 3.490864 2.789358 1.105993 4.803334 5.707025 6.938922 7.932684 7.737452 9.072047 2.544000 3.793705 3.738385 3.739184 3.808089 3.149361 2.577767 1.786112 0.000000 4.456798 6.125825 5.025833 4.713025 2.827804 4.116191 2.215075 2.858454 2.749441 3.512099 1.107022 4.059288 4.832853 5.821630 7.121520 6.471528 8.435355 3.190381 3.874810 2.486362 3.063486 4.390407 3.801455 3.810282 1.781032 1.793263 0.000000 2.343573 5.496793 3.225377 4.031552 1.020054 4.149753 2.892806 2.170544 3.388429 4.316932 2.906484 2.055784 4.349569 3.817520 6.121865 4.564496 7.457858 2.588814 3.001499 2.889993 4.278239 4.793342 5.067123 4.549295 3.919107 3.198477 2.332031 0.000000 5.505495 2.342645 4.042025 3.225134 4.151977 1.020058 2.895686 3.389096 2.170799 2.913532 4.319981 4.357232 2.055470 6.134080 3.816683 7.473028 4.562396 4.277869 2.888991 3.001485 2.587006 2.333625 3.215978 3.922544 4.555306 5.072273 4.790681 4.894842 0.000000 2.107008 4.304805 2.796657 2.823811 3.873997 4.805801 5.753623 5.004814 5.150786 7.017275 6.457683 2.688856 3.743758 1.105205 3.805374 2.199165 5.158537 5.856320 4.868048 4.434794 6.078354 6.916674 7.717883 7.642899 7.218122 7.108228 5.898129 4.173357 5.591085 0.000000 2.121058 5.258508 2.635621 4.259036 3.995178 5.761392 6.281799 5.140095 6.089839 7.449858 6.997122 2.685637 4.882349 1.105149 4.722626 2.198214 5.822638 5.731558 4.937572 5.513324 7.136172 7.307080 8.323627 7.861662 7.924377 7.408432 6.500117 4.351632 6.409035 1.797872 0.000000 4.293304 2.106865 2.810074 2.791701 4.788359 3.872043 5.743665 5.133499 5.000768 6.453209 7.004570 3.728850 2.685952 3.799999 1.105185 5.157235 2.199238 6.058437 4.416155 4.864278 5.855212 5.896948 7.114978 7.204233 7.638756 7.698563 6.899718 5.573979 4.172567 3.030060 3.689727 0.000000 5.258353 2.121116 4.254413 2.640793 5.753781 3.997248 6.280663 6.081177 5.143670 6.999978 7.448268 4.877915 2.688480 4.727933 1.105156 5.835056 2.198237 7.125651 5.500746 4.941617 5.739011 6.500781 7.424113 7.920133 7.870283 8.316879 7.299298 6.401997 4.351488 3.698377 4.935886 1.797995 0.000000 2.676038 7.255762 4.637268 5.585063 4.830598 7.258680 7.247592 6.259916 7.128220 8.647763 7.445813 3.997477 6.516441 2.180188 6.855714 1.103869 8.121386 6.710335 6.479555 6.285909 8.061408 8.803008 9.437889 8.973670 8.342004 7.782201 6.646154 4.618818 8.088922 3.114463 2.547778 5.951249 6.803942 0.000000 2.670557 6.596582 4.730254 4.588818 4.738510 6.530849 6.803648 6.156098 6.353024 8.285521 6.953129 4.003393 5.715757 2.177594 6.255115 1.103487 7.653451 6.824207 6.430790 5.374631 7.151126 8.487204 8.916598 8.790367 7.686623 7.508667 6.072033 4.462063 7.461220 2.539921 3.111932 5.561220 5.963321 1.791523 0.000000 3.391404 6.823002 4.902416 5.246870 5.650079 7.287971 7.870216 7.006459 7.420650 9.242796 8.269697 4.574367 6.272763 2.165957 6.124300 1.105550 7.317797 7.660255 7.036786 6.559693 8.311806 9.259714 9.970851 9.740832 9.074294 8.788890 7.503488 5.620809 8.111405 2.553029 2.546721 5.297701 5.876354 1.791514 1.790734 0.000000 7.249925 2.675907 5.573149 4.641043 7.246037 4.831002 7.243362 7.113712 6.261453 7.446032 8.644936 6.506162 3.999285 6.854275 2.180292 8.126324 1.103878 8.043145 6.266546 6.481665 6.716444 6.642220 7.799216 8.333497 8.980744 9.431372 8.794324 8.077451 4.616502 5.956035 6.794524 3.114577 2.547941 9.002246 8.382535 8.162078 0.000000 6.582551 2.670266 4.570009 4.727980 6.510601 4.735647 6.791849 6.331063 6.151434 6.946523 8.273282 5.697912 4.001290 6.245943 2.177456 7.648017 1.103486 7.124162 5.349560 6.426919 6.823090 6.066109 7.517445 7.668909 8.786362 8.899321 8.471049 7.441914 4.459236 5.560242 5.946905 2.539693 3.111850 8.371185 8.095360 7.747710 1.791552 0.000000 6.810478 3.391317 5.228862 4.903264 7.270260 5.649351 7.861831 7.401900 7.005345 8.266143 9.233844 6.256484 4.574402 6.115665 2.165973 7.314556 1.105544 8.288538 6.537500 7.036474 7.663585 7.499685 8.800700 9.060114 9.741945 9.955585 9.246010 8.094914 5.618922 5.295028 5.860613 2.553254 2.546790 8.154163 7.749852 7.175975 1.791533 1.790714 0.000000 0.4476872 0.3649784 0.2332859 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= 206 208 208 208 209 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 10731 NPrTT= 53724 LenC2= 9719 LenP2D= 30867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 207 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.276482449557 -841.250183728889 0.026298720668 -841.596984501073 -0.346800772184 -841.595893689100 0.001090811973 -841.703992989914 -0.108099300813 -841.738076295712 -0.034083305799 -841.738671670034 -0.000595374322 -841.738791751942 -0.000120081908 -841.738794670569 -0.000002918627 -841.738915614963 -0.000120944394 -841.738916040707 -0.000000425744 -841.738915941911 0.000000098796 -841.738916075343 -0.000000133432 -841.738916079724 -0.000000004381 -841.738916079822 -0.000000000098 -841.738916079887 -0.000000000065 -841.738916079873 0.000000000014 -841.738916080 17 8.383298070257e+02 -4.718123847261e+03 1.662962878829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61170491e-02 1.03236152e+00 8.39833460e-06 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009639779 0.003030935 -0.006709574 0.009518438 0.003333746 0.006736559 0.047053349 -0.023826999 0.030904830 -0.046222637 -0.025276918 -0.030908640 0.022504534 -0.002750485 -0.001263963 -0.022375188 -0.003436467 0.001262135 0.000096176 -0.001165321 0.000032250 -0.006031924 -0.000213893 0.012160040 0.005964166 -0.000046418 -0.012126997 0.000885501 0.003291302 -0.000019348 -0.000903427 0.003257952 0.000093187 -0.043915793 0.037209838 -0.018448174 0.042736742 0.038565168 0.018468443 0.000154090 0.002352786 -0.003317547 -0.000199203 0.002340422 0.003348541 -0.004996902 -0.005566654 -0.003992707 0.005152595 -0.005408526 0.003975501 0.004730962 0.001502043 -0.003800583 -0.008316295 -0.000234360 -0.005090439 0.008302982 0.000061152 0.005075232 -0.004778045 0.001349735 0.003776174 0.004685677 -0.004304156 0.004282175 0.001847637 0.003019332 -0.005637664 -0.003056405 0.002676161 0.004613499 0.002936656 0.002778962 -0.004646317 -0.001950924 0.002968845 0.005633899 -0.004651819 -0.004463946 -0.004356764 -0.003608397 -0.004017894 0.000327116 0.003752830 -0.003901144 -0.000325454 -0.001486719 -0.004483386 0.002180043 0.000675576 -0.002870515 -0.001126398 0.001613312 -0.004428165 -0.002220327 -0.000612985 -0.002879717 0.001115269 -0.001493927 -0.000047502 0.004238970 0.001594682 0.001781192 -0.003156725 0.000706042 -0.005951115 -0.001290401 0.001496894 -0.000006368 -0.004238419 -0.001641546 0.001729600 0.003160058 -0.000526925 -0.005969227 0.001292519 0.047053349 0.012229731 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -841.754826508448 -841.754850258454 -0.000023750006 -841.754850185155 0.000000073299 -841.754850325825 -0.000000140671 -841.754850353531 -0.000000027705 -841.754850357561 -0.000000004030 -841.754850357700 -0.000000000138 -841.754850357681 0.000000000019 -841.754850357716 -0.000000000035 -841.754850358 9 8.377184792520e+02 -4.672580906607e+03 1.640754426380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754179. IVT= 158584 IEndB= 158584 NGot= 939524096 MDV= 674738998 LenX= 674738998 LenY= 674692761 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.781017 -18.780980 -18.729213 -18.729211 -14.018752 -14.018741 -10.029360 -10.029340 -9.938062 -9.937955 -9.931261 -9.931217 -9.926709 -9.896829 -9.896816 -9.883062 -9.882985 -0.989832 -0.987521 -0.908428 -0.907016 -0.848563 -0.838531 -0.747190 -0.688661 -0.685577 -0.636381 -0.629617 -0.628830 -0.562355 -0.558496 -0.523796 -0.522480 -0.507831 -0.485039 -0.470912 -0.439019 -0.432703 -0.417403 -0.416856 -0.410793 -0.404699 -0.378498 -0.376283 -0.370485 -0.370213 -0.355342 -0.353495 -0.343953 -0.342228 -0.341404 -0.336004 -0.335681 -0.332735 -0.314008 -0.306733 -0.299681 -0.299261 -0.297814 -0.288448 -0.288342 -0.234659 -0.227306 -0.214528 -0.213386 -0.210109 -0.204271 0.001118 0.013178 0.051629 0.058000 0.066681 0.080141 0.092824 0.094538 0.102066 0.104600 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3.836677 5.147589 5.254973 5.318665 5.222863 57.393619 57.391893 57.410713 57.407022 57.405820 57.399594 57.398493 57.381474 57.398948 57.381281 57.376981 80.074510 80.071823 105.845448 105.844863 105.847146 105.842751 8.377184792520D+02 PT4273.200S 2018-02-23T11:28:30.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.284218 -0.284234 -0.276792 -0.276774 -0.375370 -0.375309 0.295250 -0.424194 -0.424395 -0.746172 -0.746271 0.303126 0.303078 -0.236832 -0.236799 -0.688919 -0.688919 0.217664 0.248389 0.248443 0.217703 0.209104 0.226804 0.229252 0.229279 0.226823 0.209132 0.304736 0.304733 0.258625 0.221063 0.258628 0.221053 0.226300 0.230520 0.209340 0.226301 0.230515 0.209339 0.00000 -14.01874 -10.02936 -10.02934 -9.93806 -9.93795 -9.93126 -9.93122 -9.92671 -9.89683 -9.89682 -9.88306 -9.88298 -0.98983 -0.98752 -0.90843 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13237 0.85933 0.94790 0.89259 1.16503 1.01499 1.24280 0.38672 0.22666 0.43546 1.13237 0.85934 0.94788 0.89257 1.16211 1.01829 1.24244 0.38272 0.23095 0.43527 1.13249 0.85922 0.96811 0.86483 1.07914 1.23621 1.07471 0.32264 0.40391 0.36893 1.13249 0.85922 0.96815 0.86476 1.08417 1.23115 1.07470 0.32697 0.39925 0.36891 1.15908 0.83124 0.81850 0.70128 1.04622 0.94694 1.13837 0.25521 0.09790 0.38847 1.15908 0.83124 0.81849 0.70123 1.04481 0.94786 1.13886 0.25365 0.09889 0.38920 1.17442 0.81402 0.72826 0.47249 0.84796 0.85660 0.84947 -0.00069 -0.02998 -0.01171 1.17432 0.81419 0.72738 0.65846 0.87037 0.87345 0.89165 0.14823 0.11787 0.12518 1.17432 0.81419 0.72740 0.65829 0.86382 0.87976 0.89189 0.14222 0.12333 0.12517 1.17426 0.81426 0.72255 0.71338 0.89454 0.89881 0.91074 0.19322 0.20336 0.20290 1.17426 0.81426 0.72255 0.71342 0.89304 0.90035 0.91077 0.19030 0.20631 0.20302 1.17452 0.81427 0.80254 0.12491 0.80900 0.85673 0.79802 0.11220 0.05131 0.13120 1.17452 0.81427 0.80251 0.12501 0.80783 0.85790 0.79806 0.11273 0.05087 0.13129 1.17444 0.81421 0.74909 0.60743 0.94665 0.66157 0.96644 0.11579 0.03435 0.15165 1.17444 0.81421 0.74909 0.60767 0.94837 0.66040 0.96589 0.11537 0.03535 0.15088 1.17422 0.81435 0.72635 0.68078 0.88616 0.91472 0.91736 0.15738 0.20083 0.20788 1.17422 0.81435 0.72635 0.68078 0.88549 0.91583 0.91692 0.15651 0.20244 0.20721 0.51397 0.27293 0.50730 0.24096 0.50729 0.24122 0.51395 0.27309 0.51160 0.28000 0.51001 0.27296 0.50977 0.26964 0.50980 0.26951 0.51002 0.27276 0.51162 0.27987 0.49225 0.19332 0.49225 0.19350 0.51140 0.24290 0.51369 0.26643 0.51132 0.24243 0.51374 0.26663 0.50917 0.26706 0.50898 0.26004 0.50779 0.28484 0.50918 0.26712 0.50897 0.25999 0.50779 0.28485 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.303855 -0.303950 -0.310189 -0.309788 -0.383210 -0.383312 0.299157 -0.401098 -0.400387 -0.728041 -0.728274 0.325302 0.324997 -0.221625 -0.221666 -0.680027 -0.680101 0.213097 0.251747 0.251491 0.212953 0.208393 0.217024 0.220597 0.220682 0.217218 0.208517 0.314430 0.314251 0.245698 0.219879 0.246245 0.219625 0.223768 0.230983 0.207371 0.223700 0.231040 0.207357 0.00000 -1.63525902e-02 9.98877443e-01 1.71036910e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0416 2.5389 0.0043 2.5392 -98.5447 -84.2997 -109.4129 -0.1940 1.7708 0.0230 -1.1256 13.1194 -11.9938 -0.1940 1.7708 0.0230 1.6892 -30.8136 0.0156 0.3567 -12.9325 0.1113 0.2682 6.5205 -0.1992 -3.7624 -2608.2879 -3313.9430 -579.9501 1.0803 -20.3932 7.2042 -0.4167 -15.1097 0.5807 -921.8528 -525.2616 -666.7297 0.4800 -17.0689 1.4455 0 -841.7548504 3.57E-9 1.326E-5 -0.8368535,9.7539295,-8.917076,-0.1442329,1.3165808,0.0170734 C01 [X(C11H22N2O4)] -0.0163526 0.9988774 0.0017104 @ 0.000040052 -0.000008896 0.000009548 -0.000026637 -0.000013745 -0.000034062 0.000026991 -0.000005532 0.000018938 -0.000017271 -0.000009742 -0.000033223 0.000012535 -0.000002718 0.000002479 -0.000006376 -0.000009040 -0.000009134 -0.000000445 -0.000006427 -0.000002228 0.000012123 -0.000004794 -0.000013315 -0.000011035 -0.000000125 0.000015468 0.000000317 0.000007968 -0.000001146 0.000005141 0.000005667 -0.000001550 -0.000055444 0.000007480 0.000004238 0.000028742 0.000009996 0.000043527 -0.000025466 0.000033334 0.000010746 0.000006010 0.000042754 -0.000004561 0.000000886 -0.000005632 0.000013390 0.000001768 -0.000007241 -0.000010365 0.000003335 -0.000005538 0.000015929 -0.000007967 -0.000002833 -0.000001438 0.000007824 -0.000001701 0.000001897 0.000000159 -0.000004425 -0.000013867 0.000008244 -0.000002062 -0.000000676 0.000004092 -0.000006499 -0.000009113 0.000001414 0.000002182 -0.000004363 -0.000000361 0.000004085 0.000006324 -0.000001728 -0.000005022 0.000010545 -0.000008136 0.000000404 0.000004053 0.000002474 0.000007263 0.000010023 -0.000001425 0.000009485 -0.000010141 -0.000000927 -0.000007294 0.000003452 0.000010463 -0.000000376 0.000003271 0.000001910 -0.000011264 -0.000009864 -0.000004629 -0.000004567 -0.000006986 -0.000001460 -0.000000191 0.000012509 -0.000006016 0.000002563 0.000006896 -0.000006675 -0.000002242 0.000004960 0.000000901 -0.000002916 -0.000013372 0.000001607 0.000001029 -0.000009642 0.000005010 -0.000003388 -0.000009147 224.12869999999987 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000257057 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14193.inp" -scrdir="/scratch/" chk=000257057-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 000257057 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 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000069 0.000021 0.051944 0.015429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.889381e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1352.3531138990 214 496 214 67 67 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 39 39 39 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 0 224.12869999999987 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.063275 0.000000 2.360534 3.478905 0.000000 3.480249 2.360573 3.109274 0.000000 2.269274 4.692739 2.354229 3.566738 0.000000 4.701163 2.269070 3.576376 2.354321 3.494197 0.000000 4.639101 4.635515 4.078431 4.073851 2.544276 2.544404 0.000000 3.666558 4.553443 2.910679 4.042605 1.464132 3.027806 1.561101 0.000000 4.563536 3.666235 4.052426 2.910938 3.030041 1.464059 1.561231 2.580315 0.000000 6.005360 5.073863 5.000673 5.157538 3.851002 3.096175 1.551561 2.508344 2.560431 0.000000 5.072531 6.001544 5.158240 4.994208 3.092846 3.850890 1.551705 2.560109 2.508363 2.530876 0.000000 1.403965 4.173219 1.260152 3.086873 1.379911 3.685316 3.624428 2.489247 3.698380 4.832489 4.387338 0.000000 4.176626 1.403932 3.090001 1.260091 3.678560 1.379998 3.621192 3.690042 2.489275 4.388352 4.828509 3.366168 0.000000 1.489910 5.099354 2.774784 3.641842 3.626458 5.357130 5.855010 4.905285 5.526015 7.158453 6.432207 2.438711 4.477793 0.000000 5.093751 1.489946 3.632626 2.775048 5.344409 3.626347 5.849353 5.512377 4.904896 6.431449 7.151831 4.468246 2.438757 4.695308 0.000000 2.418423 6.462936 4.261760 4.738109 4.674276 6.619566 6.942241 6.077565 6.602143 8.350491 7.256222 3.716985 5.748735 1.525738 5.992394 0.000000 6.453025 2.418284 4.722858 4.262486 6.603351 4.673380 6.934538 6.584498 6.076343 7.253422 8.342739 5.734746 3.716931 5.987111 1.525742 7.293000 0.000000 4.289094 5.558598 3.632024 5.140532 2.122748 4.053450 2.178274 1.109960 3.524889 2.711795 2.770105 3.203079 4.779527 5.597233 6.497349 6.693821 7.485132 0.000000 3.878468 3.848582 2.407460 3.869136 2.064536 2.737439 2.197185 1.103944 2.855975 2.715071 3.516384 2.507656 3.284418 4.874596 4.786089 6.217799 5.707788 1.787824 0.000000 3.862036 3.878115 3.881023 2.407431 2.741689 2.064244 2.197079 2.857570 1.103976 3.516341 2.712603 3.295506 2.507416 4.802953 4.874556 5.729252 6.217235 3.844062 3.275800 0.000000 5.570368 4.291188 5.150532 3.636370 4.056238 2.122559 2.178516 3.524887 1.109937 2.768345 2.714436 4.788395 3.205826 6.513476 5.600292 7.506800 6.696686 4.338112 3.841858 1.788195 0.000000 6.135413 4.456234 4.726077 5.024434 4.122185 2.827011 2.215434 2.755083 2.854588 1.107054 3.512542 4.842990 4.058435 7.133484 5.820596 8.448078 6.467646 3.067705 2.495244 3.872989 3.180567 0.000000 6.808091 5.517673 5.920950 5.588294 4.716167 3.444264 2.203355 3.490841 2.798605 1.106034 2.784333 5.714047 4.814917 7.944410 6.951257 9.084833 7.750095 3.734467 3.742989 3.796006 2.546958 1.793208 0.000000 6.402308 5.991566 5.447691 6.058400 4.151960 4.114754 2.203226 2.756762 3.528959 1.106167 2.777382 5.234823 5.340048 7.643700 7.288399 8.803886 8.073150 2.491326 3.064447 4.369629 3.772918 1.781179 1.786007 0.000000 5.997069 6.406214 6.064150 5.451255 4.114698 4.157011 2.203348 3.528441 2.761715 2.772870 1.106061 5.344276 5.238996 7.297579 7.646252 8.085819 8.805543 3.771278 4.369541 3.068347 2.499647 3.804760 2.567312 3.113864 0.000000 5.503493 6.801591 5.579880 5.909196 3.431673 4.715981 2.203528 2.793591 3.490864 2.789358 1.105992 4.803333 5.707025 6.938922 7.932683 7.737451 9.072047 2.544000 3.793704 3.738384 3.739183 3.808088 3.149360 2.577766 1.786112 0.000000 4.456797 6.125825 5.025833 4.713025 2.827804 4.116192 2.215076 2.858454 2.749441 3.512100 1.107022 4.059288 4.832853 5.821629 7.121520 6.471527 8.435355 3.190381 3.874810 2.486362 3.063487 4.390407 3.801455 3.810282 1.781033 1.793263 0.000000 2.343572 5.496793 3.225377 4.031553 1.020054 4.149754 2.892806 2.170545 3.388430 4.316932 2.906484 2.055784 4.349569 3.817519 6.121865 4.564495 7.457859 2.588814 3.001500 2.889993 4.278240 4.793342 5.067123 4.549295 3.919108 3.198477 2.332031 0.000000 5.505495 2.342645 4.042025 3.225135 4.151978 1.020058 2.895687 3.389096 2.170800 2.913533 4.319981 4.357232 2.055470 6.134080 3.816682 7.473028 4.562396 4.277869 2.888991 3.001485 2.587007 2.333625 3.215978 3.922544 4.555307 5.072273 4.790682 4.894843 0.000000 2.107009 4.304805 2.796656 2.823811 3.873998 4.805801 5.753624 5.004814 5.150786 7.017276 6.457684 2.688857 3.743758 1.105205 3.805374 2.199164 5.158537 5.856320 4.868048 4.434795 6.078355 6.916674 7.717883 7.642899 7.218123 7.108228 5.898130 4.173357 5.591085 0.000000 2.121058 5.258508 2.635621 4.259036 3.995178 5.761392 6.281799 5.140095 6.089839 7.449858 6.997122 2.685637 4.882349 1.105150 4.722625 2.198214 5.822638 5.731557 4.937571 5.513324 7.136172 7.307079 8.323627 7.861662 7.924377 7.408431 6.500116 4.351632 6.409035 1.797872 0.000000 4.293305 2.106865 2.810074 2.791701 4.788359 3.872043 5.743665 5.133499 5.000768 6.453209 7.004570 3.728850 2.685952 3.799999 1.105184 5.157234 2.199238 6.058437 4.416155 4.864278 5.855213 5.896948 7.114978 7.204232 7.638757 7.698563 6.899718 5.573979 4.172567 3.030060 3.689727 0.000000 5.258353 2.121116 4.254413 2.640793 5.753782 3.997248 6.280663 6.081177 5.143669 6.999978 7.448268 4.877915 2.688480 4.727933 1.105156 5.835055 2.198236 7.125651 5.500746 4.941618 5.739011 6.500781 7.424112 7.920133 7.870283 8.316879 7.299299 6.401998 4.351488 3.698377 4.935886 1.797995 0.000000 2.676038 7.255762 4.637268 5.585063 4.830599 7.258680 7.247592 6.259917 7.128220 8.647764 7.445813 3.997477 6.516441 2.180187 6.855713 1.103869 8.121386 6.710334 6.479555 6.285909 8.061408 8.803008 9.437889 8.973670 8.342005 7.782201 6.646154 4.618818 8.088922 3.114462 2.547778 5.951249 6.803942 0.000000 2.670556 6.596581 4.730253 4.588817 4.738509 6.530848 6.803648 6.156098 6.353024 8.285521 6.953128 4.003393 5.715757 2.177593 6.255115 1.103488 7.653450 6.824206 6.430789 5.374631 7.151126 8.487203 8.916597 8.790366 7.686623 7.508666 6.072032 4.462063 7.461220 2.539921 3.111932 5.561219 5.963321 1.791523 0.000000 3.391404 6.823002 4.902416 5.246870 5.650079 7.287971 7.870216 7.006459 7.420650 9.242796 8.269697 4.574368 6.272763 2.165957 6.124300 1.105550 7.317797 7.660254 7.036786 6.559693 8.311806 9.259714 9.970850 9.740831 9.074294 8.788889 7.503487 5.620809 8.111405 2.553028 2.546721 5.297701 5.876355 1.791513 1.790734 0.000000 7.249926 2.675907 5.573149 4.641044 7.246038 4.831002 7.243363 7.113712 6.261453 7.446032 8.644937 6.506163 3.999285 6.854275 2.180292 8.126323 1.103878 8.043145 6.266546 6.481665 6.716445 6.642220 7.799215 8.333497 8.980745 9.431371 8.794324 8.077451 4.616502 5.956035 6.794524 3.114578 2.547941 9.002246 8.382535 8.162079 0.000000 6.582552 2.670267 4.570009 4.727981 6.510601 4.735647 6.791849 6.331063 6.151434 6.946523 8.273283 5.697912 4.001289 6.245944 2.177456 7.648017 1.103487 7.124162 5.349560 6.426918 6.823090 6.066109 7.517444 7.668908 8.786362 8.899320 8.471049 7.441915 4.459236 5.560243 5.946905 2.539694 3.111850 8.371185 8.095360 7.747711 1.791552 0.000000 6.810479 3.391317 5.228862 4.903264 7.270261 5.649351 7.861832 7.401900 7.005345 8.266143 9.233845 6.256485 4.574402 6.115665 2.165974 7.314556 1.105545 8.288538 6.537500 7.036475 7.663585 7.499685 8.800700 9.060114 9.741946 9.955585 9.246010 8.094914 5.618922 5.295029 5.860613 2.553254 2.546790 8.154163 7.749852 7.175975 1.791533 1.790715 0.000000 C11H22N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:16,17,10,11,14,15,8,9,12,13,7,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,14.1,15.1/rA:39OOO1O1NNCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5s7;s6s7;s7;s7;s1s3s5;s2s4s6;s1;s2;s14;s15;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s5;s6;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4476872 0.3649784 0.2332859 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= 10731 NPrTT= 53724 LenC2= 9719 LenP2D= 30867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 3.20D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 207 207 207 207 208 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -841.288134213199 -841.178387497720 0.109746715479 -841.580328969943 -0.401941472222 -841.621423883486 -0.041094913543 -841.731171458512 -0.109747575027 -841.753579828693 -0.022408370181 -841.754666271161 -0.001086442468 -841.754789158905 -0.000122887744 -841.754793076501 -0.000003917596 -841.754868772849 -0.000075696349 -841.754869322545 -0.000000549695 -841.754869157061 0.000000165483 -841.754869613985 -0.000000456924 -841.754869625458 -0.000000011473 -841.754869625788 -0.000000000329 -841.754869625994 -0.000000000206 -841.754869626034 -0.000000000040 -841.754869626 17 8.377183722659e+02 -4.672580752123e+03 1.640754396332e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754539. IVT= 158944 IEndB= 158944 NGot= 939524096 MDV= 674738638 LenX= 674738638 LenY= 674692401 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= 23005 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269606975. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 9.85D-15 1.00D-09 XBig12= 1.88D+02 6.35D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 9.85D-15 1.00D-09 XBig12= 8.54D+01 2.41D+00. 117 vectors produced by pass 2 Test12= 9.85D-15 1.00D-09 XBig12= 1.96D-01 3.88D-02. 117 vectors produced by pass 3 Test12= 9.85D-15 1.00D-09 XBig12= 5.29D-05 7.03D-04. 59 vectors produced by pass 4 Test12= 9.85D-15 1.00D-09 XBig12= 4.22D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 9.85D-15 1.00D-09 XBig12= 4.38D-13 4.89D-08. 1 vectors produced by pass 6 Test12= 9.85D-15 1.00D-09 XBig12= 1.36D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 531 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.459 -0.163 144.235 -0.071 -12.007 116.697 272.886 -0.181 230.786 -0.173 -35.654 199.267 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2795.500S 2018-02-23T11:40:17.000+01:00 -18.78102 -18.78098 -18.72921 -18.72921 -14.01875 -14.01874 -10.02936 -10.02934 -9.93806 -9.93796 -9.93127 -9.93122 -9.92672 -9.89683 -9.89682 -9.88306 -9.88299 -0.98983 -0.98752 -0.90843 -0.90701 -0.84856 -0.83853 -0.74719 -0.68866 -0.68558 -0.63638 -0.62962 -0.62883 -0.56235 -0.55850 -0.52380 -0.52248 -0.50783 -0.48504 -0.47091 -0.43902 -0.43270 -0.41740 -0.41686 -0.41079 -0.40470 -0.37850 -0.37628 -0.37048 -0.37021 -0.35534 -0.35350 -0.34395 -0.34223 -0.34140 -0.33600 -0.33568 -0.33273 -0.31401 -0.30673 -0.29968 -0.29926 -0.29781 -0.28845 -0.28834 -0.23466 -0.22730 -0.21453 -0.21338 -0.21011 -0.20427 0.00112 0.01318 0.05163 0.05800 0.06668 0.08014 0.09282 0.09454 0.10206 0.10460 0.10783 0.11133 0.12376 0.13411 0.13438 0.13621 0.14089 0.15211 0.15519 0.16697 0.16790 0.17056 0.17243 0.17782 0.18016 0.18314 0.18999 0.19462 0.19650 0.19998 0.20617 0.20913 0.20992 0.22415 0.22687 0.23560 0.24793 0.25693 0.27126 0.27593 0.28169 0.28263 0.28506 0.28872 0.29161 0.30288 0.30346 0.31047 0.31525 0.33136 0.33480 0.33827 0.34216 0.34973 0.36326 0.36388 0.37417 0.38634 0.39438 0.39768 0.41626 0.41925 0.44199 0.46710 0.47022 0.47910 0.48235 0.50101 0.51690 0.52501 0.53439 0.54519 0.58933 0.59755 0.62100 0.63693 0.67289 0.67315 0.73346 0.75980 0.76267 0.78344 0.80505 0.81754 0.82404 0.83743 0.84878 0.86676 0.86885 0.87693 0.88544 0.90656 0.92133 0.92559 0.95000 0.95654 0.95677 0.96917 0.99966 1.01336 1.02183 1.03893 1.04234 1.06302 1.06562 1.08132 1.08345 1.08598 1.09109 1.10515 1.11927 1.14075 1.16456 1.17846 1.18866 1.19716 1.22105 1.22157 1.27051 1.27285 1.28317 1.29239 1.35871 1.36218 1.49134 1.52402 1.70492 1.75008 1.76225 1.76651 22.38158 22.42663 22.47524 22.51712 22.51817 22.62029 22.62823 22.63053 22.63573 22.63837 22.66852 31.49414 31.51473 41.54105 41.54579 41.56502 41.58425 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 O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.303866 -0.303955 -0.310209 -0.309800 -0.383196 -0.383238 0.299048 -0.401139 -0.400538 -0.727992 -0.728229 0.325361 0.325018 -0.221620 -0.221689 -0.680036 -0.680100 0.213106 0.251768 0.251528 0.212997 0.208403 0.217034 0.220588 0.220680 0.217215 0.208513 0.314427 0.314244 0.245697 0.219877 0.246242 0.219634 0.223770 0.230986 0.207372 0.223701 0.231042 0.207357 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 O O O O N N C C C C C C C C C C C -0.303866 -0.303955 -0.310209 -0.309800 -0.068769 -0.068994 0.299048 0.063735 0.063987 -0.081966 -0.081822 0.325361 0.325018 0.243953 0.244186 -0.017908 -0.018000 0.00000 9.99066953e-01 -5.89523901e-03 -2.25181050e-03 1.85459500e+02 -1.62672742e-01 1.44234876e+02 -7.12220295e-02 -1.20072974e+01 1.16696636e+02 -0.0009 -0.0007 -0.0006 5.7278 12.1824 14.4019 31.4602 32.6335 41.7486 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.4340 32.2959 40.9928 50.8401 57.0920 69.4075 85.5961 116.4740 126.1041 127.5410 141.0958 162.4088 162.8536 199.9536 205.8860 244.2891 252.0511 252.2267 265.8672 295.0986 301.8090 325.2566 340.6220 355.3582 367.1280 430.7991 450.6825 542.3046 545.9077 576.5055 577.0864 663.5369 665.4178 698.7034 702.4706 761.8767 805.2757 806.8724 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