Gaussian 09 GINC-KIMIK2107 CBGUSER 000115786 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18203.inp" -scrdir="/scratch/" chk=000115786.chk nprocshared=8 mem=21GB #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 000115786 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 5 8 4 23 6 30 5 6 7 16 17 18 19 20 21 22 11 12 10 11 14 13 15 24 13 25 26 27 28 29 31 32 33 1.4191 1.3716 1.4309 0.9726 1.4233 0.9724 1.5349 1.5355 1.5309 1.0988 1.0981 1.095 1.0955 1.0963 1.0946 1.096 1.3896 1.3897 1.3949 1.395 1.4934 1.3947 1.4933 1.0869 1.3949 1.0855 1.0868 1.0957 1.0948 1.0948 1.0957 1.0949 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 6 2 2 2 5 5 6 1 1 1 4 4 16 3 3 3 4 4 18 4 4 4 20 20 21 1 1 11 10 10 11 9 9 13 8 8 9 8 8 13 10 10 12 9 9 9 27 27 28 10 10 10 31 31 32 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 23 30 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 11 12 12 11 14 14 13 15 15 9 24 24 13 25 25 12 26 26 27 28 29 28 29 29 31 32 33 32 33 33 116.8913 107.7429 107.0418 107.8681 108.4095 106.9998 112.9268 110.9371 109.4815 110.9148 112.156 109.0366 108.3083 109.2764 107.0418 110.236 108.3396 107.27 111.3558 110.5711 108.9496 110.7688 112.0547 110.78 108.2773 106.2685 108.4777 119.6329 119.6113 120.7558 120.0005 120.93 119.0695 120.0071 120.9629 119.0301 119.6163 119.6346 120.7491 119.6224 122.7264 117.6269 119.998 120.9308 119.0701 111.7298 110.6415 110.6301 107.1296 107.1322 109.4444 111.7392 110.6421 110.6316 107.1113 107.1405 109.4424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 23 23 23 30 30 30 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 12 12 1 1 11 11 11 11 14 14 10 10 14 14 10 10 10 11 11 11 9 9 15 15 9 9 9 13 13 13 8 8 25 25 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 12 5 5 5 8 8 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 13 4 16 17 11 12 5 6 7 4 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 9 24 9 24 13 25 13 25 13 15 13 15 8 24 8 24 27 28 29 27 28 29 12 26 12 26 31 32 33 31 32 33 10 26 10 26 -152.5361 -31.2902 87.0849 150.0047 -29.9879 -63.515 59.0783 177.0677 179.9332 -57.9882 59.4842 -175.7256 60.7903 -55.4891 64.4974 -58.9867 -175.2661 -58.8378 177.6782 61.3987 -63.4808 176.2401 54.9636 55.9843 -64.2948 174.4287 -179.8782 59.8427 -61.4338 -57.0112 -178.0446 60.6577 -174.4307 64.536 -56.7617 60.2754 -60.758 177.9443 -179.9981 -0.0309 -0.0056 179.9616 -179.994 -1.829 0.0135 178.1784 0.0012 -179.9554 179.9903 0.0337 -0.0018 -179.9686 -179.9911 0.042 -179.9445 -60.6729 60.7883 0.0448 119.3163 -119.2225 0.0067 -179.6033 179.9641 0.3541 -179.8695 -60.6144 60.8457 0.1735 119.4286 -119.1113 -0.0139 179.6033 -178.2716 1.3457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7246 LenP2D= 23816. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 4.54D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00319 0.00330 0.00441 0.00500 0.00832 0.00854 0.01185 0.01372 0.01609 0.01653 0.01947 0.02157 0.02158 0.02172 0.02191 0.02195 0.02199 0.02290 0.04213 0.05450 0.05580 0.05708 0.05794 0.05997 0.06203 0.06325 0.06851 0.07129 0.07171 0.07190 0.07212 0.11057 0.11183 0.13355 0.13725 0.14470 0.15864 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16018 0.16061 0.16123 0.16306 0.16579 0.16960 0.17348 0.21978 0.22338 0.23284 0.23516 0.24454 0.24609 0.25007 0.25030 0.28347 0.29328 0.29397 0.31108 0.33078 0.33312 0.33908 0.34033 0.34128 0.34129 0.34155 0.34163 0.34192 0.34256 0.34263 0.34266 0.34292 0.34336 0.34508 0.35172 0.35179 0.35595 0.38860 0.42072 0.42372 0.43112 0.43657 0.46320 0.46604 0.47617 0.47866 0.52327 0.52929 0.53379 RFO step: Lambda=-5.28605262D-08. 1 2 0.00101922 0.00000046 0.00000026 0.00000007 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 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 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 2.78334 2.65859 2.78975 1.88432 2.79729 1.86529 2.92222 2.91543 2.89383 2.09380 2.09276 2.09054 2.09442 2.08560 2.08486 2.08572 2.67580 2.67141 2.70600 2.66636 2.87003 2.67063 2.86970 2.07003 2.67284 2.06669 2.07276 2.08449 2.09245 2.09241 2.08544 2.09310 2.09306 2.05049 1.85040 1.92895 1.86247 1.89734 1.86906 1.92941 1.95437 1.94732 1.88206 1.91823 1.92836 1.91609 1.90225 1.91648 1.83360 1.94018 1.92684 1.91932 1.91089 1.93063 1.92623 1.93281 1.90967 1.91560 1.88439 1.89418 2.01681 2.17287 2.09351 2.08540 2.10467 2.09312 2.06686 2.11078 2.10555 2.11456 2.06487 2.10376 2.07114 2.12102 2.09103 2.13490 2.07643 2.07186 1.94384 1.94531 1.94605 1.88211 1.88249 1.86030 1.93921 1.95113 1.95095 1.87913 1.87875 1.86058 3.14064 -1.05432 1.06333 3.13923 -0.00431 -1.42349 0.65776 2.76404 3.09615 -1.11172 1.03765 -3.10456 1.08903 -1.01069 1.11830 -0.97129 -3.07101 -1.06473 3.12886 1.02914 -0.85685 -2.94611 1.21242 1.18201 -0.90724 -3.03190 -2.91414 1.27979 -0.84488 -1.08586 3.07251 0.98529 -3.12172 1.03665 -1.05057 0.98836 -1.13646 3.05950 3.14148 0.00223 0.00174 -3.13751 3.14142 -0.00083 -0.00220 3.13873 -0.00079 -3.14110 3.13899 -0.00131 -0.00021 3.13899 -3.14001 -0.00081 -3.14013 -1.03734 1.03926 -0.00035 2.10244 -2.10414 0.00029 -3.14026 3.14060 0.00005 3.13765 -1.04574 1.03847 -0.00262 2.09717 -2.10181 0.00121 -3.14142 -3.13974 0.00082 0.00003 0.00004 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00006 -0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00001 0.00005 0.00002 0.00005 0.00001 -0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00004 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 -0.00002 -0.00008 0.00002 0.00001 0.00002 0.00005 0.00007 -0.00005 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00053 0.00049 0.00051 -0.00021 -0.00027 -0.00058 -0.00062 -0.00057 0.00010 0.00010 0.00003 -0.00042 -0.00032 -0.00040 -0.00039 -0.00029 -0.00037 -0.00041 -0.00031 -0.00039 0.00017 0.00020 0.00019 0.00012 0.00015 0.00014 0.00012 0.00015 0.00014 -0.00017 -0.00019 -0.00018 -0.00015 -0.00017 -0.00016 -0.00014 -0.00016 -0.00015 -0.00008 -0.00006 -0.00003 -0.00001 0.00006 0.00006 0.00000 0.00001 -0.00002 -0.00003 -0.00002 -0.00003 0.00003 0.00002 0.00003 0.00002 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00001 0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00002 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-0.00005 -0.00002 0.00002 0.00005 -0.00001 -0.00006 -0.00008 -0.00013 0.00040 0.00043 0.00041 0.00047 0.00050 0.00049 0.00006 0.00006 0.00003 0.00003 0.00030 0.00031 0.00030 0.00033 0.00034 0.00033 0.00000 -0.00001 0.00015 0.00015 0.00011 0.00010 -0.00002 0.00001 0.00010 -0.00001 -0.00003 0.00007 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00003 -0.00006 -0.00004 -0.00005 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00030 -0.00008 -0.00010 -0.00001 -0.00018 -0.00008 0.00018 0.00018 -0.00006 -0.00010 0.00005 -0.00006 0.00003 0.00014 0.00020 -0.00010 -0.00008 -0.00008 0.00008 -0.00001 -0.00005 0.00008 0.00001 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00004 0.00009 0.00000 -0.00005 0.00005 -0.00005 -0.00003 0.00008 0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00076 0.00059 0.00073 -0.00069 -0.00088 0.00028 0.00011 0.00022 -0.00038 -0.00041 -0.00055 -0.00060 -0.00040 -0.00055 -0.00047 -0.00028 -0.00043 -0.00078 -0.00059 -0.00074 -0.00016 -0.00011 -0.00010 -0.00034 -0.00029 -0.00028 -0.00004 0.00001 0.00002 0.00025 0.00026 0.00022 0.00039 0.00040 0.00036 0.00022 0.00024 0.00020 -0.00015 -0.00008 0.00004 0.00010 0.00014 -0.00001 -0.00005 -0.00021 -0.00007 -0.00005 0.00000 0.00003 0.00003 -0.00004 -0.00005 -0.00011 0.00036 0.00039 0.00037 0.00043 0.00046 0.00044 0.00005 0.00005 0.00003 0.00003 0.00027 0.00029 0.00027 0.00030 0.00032 0.00030 0.00001 0.00001 0.00016 0.00016 2.78345 2.65869 2.78973 1.88432 2.79739 1.86528 2.92220 2.91550 2.89379 2.09379 2.09274 2.09050 2.09441 2.08561 2.08483 2.08572 2.67578 2.67142 2.70602 2.66633 2.86997 2.67059 2.86964 2.07003 2.67282 2.06666 2.07276 2.08448 2.09245 2.09241 2.08543 2.09310 2.09307 2.05043 1.85009 1.92888 1.86236 1.89733 1.86888 1.92933 1.95455 1.94750 1.88200 1.91813 1.92841 1.91602 1.90228 1.91661 1.83380 1.94008 1.92675 1.91924 1.91098 1.93062 1.92618 1.93289 1.90968 1.91558 1.88440 1.89417 2.01678 2.17284 2.09356 2.08540 2.10465 2.09313 2.06691 2.11075 2.10552 2.11450 2.06483 2.10385 2.07114 2.12097 2.09108 2.13486 2.07639 2.07193 1.94386 1.94531 1.94602 1.88211 1.88248 1.86029 1.93924 1.95114 1.95094 1.87911 1.87873 1.86056 3.14139 -1.05373 1.06406 3.13854 -0.00519 -1.42322 0.65788 2.76426 3.09577 -1.11213 1.03710 -3.10516 1.08863 -1.01125 1.11783 -0.97157 -3.07144 -1.06551 3.12827 1.02840 -0.85701 -2.94622 1.21231 1.18167 -0.90754 -3.03219 -2.91418 1.27980 -0.84486 -1.08561 3.07277 0.98551 -3.12133 1.03705 -1.05021 0.98858 -1.13623 3.05970 3.14133 0.00215 0.00178 -3.13741 3.14157 -0.00084 -0.00226 3.13852 -0.00086 -3.14115 3.13900 -0.00129 -0.00018 3.13895 -3.14005 -0.00092 -3.13977 -1.03695 1.03963 0.00008 2.10290 -2.10370 0.00035 -3.14020 3.14063 0.00008 3.13793 -1.04545 1.03874 -0.00233 2.09748 -2.10151 0.00122 -3.14142 -3.13957 0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000012 0.004061 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.489698e-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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 5 8 4 23 6 30 5 6 7 16 17 18 19 20 21 22 11 12 10 11 14 13 15 24 13 25 26 27 28 29 31 32 33 1.4729 1.4069 1.4763 0.9971 1.4803 0.9871 1.5464 1.5428 1.5313 1.108 1.1074 1.1063 1.1083 1.1037 1.1033 1.1037 1.416 1.4137 1.432 1.411 1.5188 1.4132 1.5186 1.0954 1.4144 1.0936 1.0969 1.1031 1.1073 1.1073 1.1036 1.1076 1.1076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 4 6 2 2 2 5 5 6 1 1 1 4 4 16 3 3 3 4 4 18 4 4 4 20 20 21 1 1 11 10 10 11 9 9 13 8 8 9 8 8 13 10 10 12 9 9 9 27 27 28 10 10 10 31 31 32 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 8 23 30 5 6 7 6 7 7 4 16 17 16 17 17 4 18 19 18 19 19 20 21 22 21 22 22 11 12 12 11 14 14 13 15 15 9 24 24 13 25 25 12 26 26 27 28 29 28 29 29 31 32 33 32 33 33 117.4843 106.0199 110.5209 106.7116 108.7096 107.0893 110.5471 111.9771 111.573 107.8341 109.9066 110.4868 109.7837 108.9909 109.806 105.0577 111.1639 110.3996 109.9687 109.4861 110.6172 110.3651 110.742 109.4162 109.7559 107.9678 108.5283 115.5545 124.4962 119.9492 119.4846 120.5886 119.9267 118.4225 120.9385 120.639 121.1553 118.3082 120.5364 118.6674 121.5256 119.807 122.321 118.9704 118.7086 111.3737 111.4579 111.5005 107.8367 107.8585 106.5873 111.1083 111.7915 111.7812 107.666 107.6443 106.6035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 23 23 23 30 30 30 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 12 12 1 1 11 11 11 11 14 14 10 10 14 14 10 10 10 11 11 11 9 9 15 15 9 9 9 13 13 13 8 8 25 1 1 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 12 12 12 5 5 5 8 8 4 4 4 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 13 13 13 4 16 17 11 12 5 6 7 4 18 19 1 16 17 1 16 17 1 16 17 3 18 19 3 18 19 3 18 19 20 21 22 20 21 22 20 21 22 9 24 9 24 13 25 13 25 13 15 13 15 8 24 8 24 27 28 29 27 28 29 12 26 12 26 31 32 33 31 32 33 10 26 10 179.9452 -60.4078 60.9243 179.8649 -0.2468 -81.5601 37.6872 158.3677 177.3964 -63.6971 59.4528 -177.8783 62.3969 -57.9085 64.074 -55.6508 -175.9562 -61.0046 179.2706 58.9652 -49.094 -168.7995 69.4663 67.7243 -51.9811 -173.7153 -166.9682 73.3264 -48.4078 -62.215 176.0416 56.4528 -178.8612 59.3955 -60.1933 56.6287 -65.1146 175.2966 179.9935 0.1275 0.0998 -179.7662 179.9901 -0.0476 -0.1262 179.836 -0.0454 -179.9716 179.851 -0.0752 -0.0121 179.8509 -179.9092 -0.0463 -179.9163 -59.4351 59.5455 -0.0203 120.4609 -120.5585 0.0167 -179.9235 179.9431 0.0029 179.7742 -59.9167 59.4997 -0.1504 120.1588 -120.4248 0.0693 -179.9904 -179.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.12659999999994 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.655916 0.000000 3.524351 2.856008 0.000000 2.434090 1.430949 2.428077 0.000000 1.419095 2.398180 2.926464 1.534882 0.000000 3.018383 2.406924 1.423309 1.535529 2.559289 0.000000 2.922413 2.381644 3.763600 1.530903 2.525641 2.503891 0.000000 1.371570 4.745599 4.171039 3.654983 2.378179 4.043338 4.292150 0.000000 3.658615 7.039986 5.815409 5.912680 4.741283 5.924094 6.519914 2.406844 0.000000 4.150725 7.252838 6.246308 6.321131 4.956712 6.523066 7.069750 2.779155 1.394885 0.000000 2.386833 5.871683 4.794028 4.650193 3.605755 4.685951 5.165614 1.389608 1.394973 2.416094 0.000000 2.386685 5.047683 4.747886 4.276127 2.775489 4.871832 5.079949 1.389741 2.789735 2.415875 2.416100 0.000000 3.658531 6.369039 5.777524 5.623269 4.145136 6.072231 6.452237 2.406976 2.415965 1.394732 2.789896 1.394908 0.000000 4.876642 8.286522 6.789054 7.077972 6.055504 6.882302 7.590305 3.767976 1.493375 2.513413 2.490074 4.282983 3.791254 0.000000 5.643899 8.663449 7.550683 7.784198 6.407502 7.939146 8.561957 4.272349 2.513783 1.493332 3.791654 3.775374 2.489327 2.930758 0.000000 2.096948 2.633357 2.569370 2.150044 1.098764 2.776600 3.464664 2.534896 4.664547 4.697780 3.731088 2.589821 3.813808 6.010708 6.064752 0.000000 2.058231 2.605512 3.902230 2.162087 1.098135 3.496328 2.770425 2.862423 5.240782 5.267289 4.203270 2.903129 4.269304 6.629525 6.673199 1.766469 0.000000 2.773164 3.367589 2.050768 2.186667 2.863541 1.095013 2.760698 3.714136 5.342677 6.140124 4.069346 4.784473 5.905588 6.144519 7.549445 3.201320 3.868265 0.000000 4.028849 2.631467 2.037615 2.177212 3.504126 1.095548 2.762105 5.118614 6.973975 7.611521 5.720333 5.950544 7.164045 7.865169 9.022081 3.749575 4.317116 1.782811 0.000000 3.951968 2.619573 4.070119 2.176192 3.481741 2.754677 1.096303 5.318568 7.492139 8.092810 6.121412 6.126873 7.496582 8.497073 9.584573 4.299966 3.745785 3.111620 2.559167 0.000000 2.667398 3.353786 4.094370 2.190976 2.834757 2.777098 1.094637 3.991423 6.014730 6.732941 4.629717 5.000652 6.304652 6.950746 8.218537 3.831923 3.205450 2.583278 3.141741 1.775619 0.000000 3.244764 2.648592 4.589592 2.176088 2.754413 3.467593 1.095978 4.546668 6.854181 7.263616 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13217 0.85952 0.93248 0.89245 0.99414 1.25086 1.23976 0.16566 0.39342 0.41222 1.13229 0.85948 0.94177 0.92015 1.18315 1.21232 1.06926 0.43460 0.42785 0.26307 1.13225 0.85960 0.93731 0.90218 1.33365 1.12383 1.01690 0.51570 0.38950 0.25372 1.17443 0.81388 0.74683 0.45362 0.82385 0.81505 0.88823 0.01351 -0.03014 0.04340 1.17434 0.81407 0.74563 0.62907 0.82167 0.87024 0.93234 0.05382 0.15605 0.17743 1.17435 0.81416 0.74676 0.60727 0.94550 0.92406 0.74890 0.21532 0.17504 0.05450 1.17419 0.81425 0.72582 0.69287 0.92755 0.93544 0.87204 0.21009 0.24187 0.14248 1.17437 0.81395 0.77834 0.25052 0.78739 0.96283 0.82430 -0.04569 -0.12601 0.16817 1.17434 0.81390 0.75739 0.35923 0.91283 0.90935 0.78823 -0.09225 -0.16712 0.16390 1.17430 0.81392 0.75392 0.36655 0.90118 0.91772 0.80417 -0.05440 -0.18793 0.16440 1.17428 0.81398 0.74725 0.54126 0.92113 0.92272 0.81648 0.17382 0.25943 0.25379 1.17426 0.81408 0.74718 0.52032 0.93212 0.91541 0.81986 0.06072 0.14144 0.25709 1.17436 0.81397 0.75166 0.53744 0.91808 0.93054 0.78259 0.13236 0.16125 0.24968 1.17415 0.81427 0.72500 0.71880 0.92466 0.90179 0.92855 0.21142 0.19039 0.22814 1.17415 0.81427 0.72462 0.71684 0.89524 0.93541 0.92323 0.16364 0.24901 0.22256 0.51554 0.25037 0.51887 0.25252 0.52010 0.27295 0.52114 0.26172 0.51215 0.26077 0.51043 0.25793 0.51209 0.25560 0.49311 0.15984 0.51758 0.22506 0.52088 0.22408 0.52195 0.24071 0.51566 0.25208 0.51276 0.26002 0.51297 0.26127 0.49609 0.14445 0.51590 0.25229 0.51362 0.26346 0.51358 0.26289 1.2126 1.8750 -1.4304 2.6518 -90.7197 -80.9854 -90.4388 -7.0610 2.0389 -1.6766 -3.3384 6.3959 -3.0575 -7.0610 2.0389 -1.6766 68.8907 -1.7231 -9.7717 -5.7921 35.7208 -12.5508 -15.7311 7.2442 -13.3297 10.6295 -4943.5147 -693.4992 -473.5055 -154.8577 56.9989 -40.0500 -13.0965 51.9248 -40.7740 -878.4542 -824.7715 -171.3435 -9.1425 41.2728 -9.4196 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.12659999999994 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713925 0.000000 3.644075 2.673025 0.000000 2.440441 1.476274 2.399566 0.000000 1.472881 2.425604 2.944842 1.546374 0.000000 2.954306 2.453713 1.480260 1.542778 2.538916 0.000000 2.942770 2.419311 3.773557 1.531347 2.551216 2.542150 0.000000 1.406863 4.880419 4.699473 3.759937 2.461962 4.256349 4.254799 0.000000 3.702993 7.333601 6.880950 6.141486 4.922581 6.434059 6.427172 2.462337 0.000000 4.251963 7.569894 7.252873 6.577138 5.162912 7.023233 7.028095 2.848545 1.431951 0.000000 2.388073 6.090067 5.670869 4.819706 3.735456 5.089304 5.076742 1.415974 1.410975 2.455651 0.000000 2.496078 5.208383 5.209939 4.413291 2.890703 5.081367 5.094399 1.413651 2.851749 2.476942 2.449900 0.000000 3.756132 6.613125 6.498279 5.818874 4.303788 6.418923 6.432495 2.432561 2.444204 1.413234 2.799112 1.414408 0.000000 4.921106 8.626852 8.035335 7.340306 6.261312 7.491118 7.476111 3.848106 1.518753 2.563290 2.536856 4.370383 3.844962 0.000000 5.770413 9.039039 8.687164 8.086058 6.649826 8.520308 8.526841 4.367037 2.567585 1.518578 3.854374 3.862987 2.547692 2.985532 0.000000 2.123285 2.687633 2.561661 2.186039 1.107993 2.745916 3.505269 2.757886 5.123698 5.184249 4.075497 2.850410 4.202344 6.515569 6.611543 0.000000 2.130158 2.637672 3.886796 2.175379 1.107443 3.492188 2.780187 2.770262 5.138180 5.198669 4.088678 2.861309 4.214904 6.529561 6.625964 1.812625 0.000000 2.544882 3.408865 2.144161 2.183962 2.718657 1.106264 2.903071 3.755397 5.684975 6.428131 4.339212 4.785056 6.021518 6.615958 7.905496 2.977290 3.759432 0.000000 3.903136 2.777609 2.136178 2.179289 3.496314 1.108320 2.696768 5.256967 7.378630 8.049042 6.001472 6.140166 7.484466 8.350664 9.551915 3.789904 4.329733 1.820896 0.000000 3.943764 2.686905 4.019813 2.177008 3.509191 2.767586 1.103652 5.298301 7.433073 8.092747 6.057042 6.166596 7.515517 8.413087 9.595979 4.342215 3.785066 3.273372 2.458959 0.000000 2.602718 3.392759 4.208456 2.181491 2.805053 2.841460 1.103262 3.844177 5.758434 6.533671 4.396611 4.907212 6.146912 6.663531 8.014817 3.818348 3.135839 2.768777 3.070648 1.805098 0.000000 3.335137 2.624852 4.544600 2.164932 2.791287 3.492497 1.103715 4.457000 6.611861 7.072709 5.359233 5.094211 6.390760 7.720108 8.526863 3.794967 2.562771 3.897150 3.707172 1.785433 1.791444 0.000000 4.040821 0.997137 2.076923 1.996535 2.741965 2.425543 3.242779 5.134330 7.569719 7.747834 6.364424 5.374451 6.752461 8.882128 9.193186 2.602103 3.145778 3.434837 2.808735 3.456912 4.117632 3.584448 0.000000 2.560523 6.199984 5.677400 4.805037 4.029974 4.893092 4.866494 2.162405 2.182057 3.455049 1.095413 3.430568 3.894303 2.750608 4.746142 4.502644 4.513425 4.011406 5.673038 5.737206 4.021756 5.289787 6.516148 0.000000 2.791539 4.627336 4.890121 4.121505 2.588996 4.938496 4.959675 2.193454 3.945211 3.457932 3.451203 1.093644 2.175875 5.463911 4.723399 2.363968 2.368753 4.880261 5.989471 6.000462 5.013016 4.862794 4.742492 4.344120 0.000000 4.653271 7.110027 7.099434 6.500181 4.954916 7.171415 7.191491 3.422283 3.438020 2.168396 3.895959 2.166583 1.096855 4.727825 2.740466 4.723361 4.734099 6.879632 8.250928 8.273956 7.017926 7.057945 7.197598 4.991105 2.484951 0.000000 4.859739 8.553202 7.894620 7.178952 6.294404 7.209934 7.185997 4.046652 2.178180 3.482328 2.631970 4.872459 4.622294 1.103064 4.077974 6.648654 6.661545 6.259781 7.969376 8.037518 6.276709 7.526659 8.840945 2.380197 5.948769 5.596334 0.000000 5.613012 9.274997 8.921777 8.020259 6.911644 8.318580 8.029104 4.504162 2.182440 2.885353 3.277198 4.888935 4.211040 1.107276 2.947146 7.241719 7.030271 7.487212 9.164406 8.985614 7.205098 8.150287 9.605620 3.525222 5.960477 4.977412 1.786351 0.000000 5.614772 9.286444 8.438149 8.022025 6.912963 8.038613 8.301276 4.505901 2.182958 2.886736 3.278209 4.891803 4.213580 1.107257 2.948132 7.017241 7.256722 7.134642 8.924710 9.226714 7.521076 8.607015 9.442188 3.526795 5.964226 4.980466 1.786583 1.775413 0.000000 4.339301 3.583455 0.987067 3.284140 3.843752 2.046915 4.539530 5.334385 7.338958 7.775154 6.160603 5.902150 7.115781 8.392714 9.171702 3.415754 4.833506 2.455061 2.419327 4.663742 4.875504 5.400256 2.937210 6.083453 5.663939 7.735220 8.195857 9.342260 8.705937 0.000000 6.263712 9.252208 9.003471 8.444264 6.941792 8.964564 8.976606 4.866481 3.483030 2.175085 4.630621 4.056437 2.642814 4.077472 1.103568 6.803306 6.815875 8.453900 10.028442 10.064235 8.577565 8.897875 9.367185 5.611286 4.718721 2.369533 5.161741 4.011171 4.014326 9.525039 0.000000 6.261502 9.613071 8.966836 8.606761 7.214736 8.861160 9.116449 4.891769 2.899516 2.186716 4.227157 4.522701 3.288651 2.959596 1.107621 7.095043 7.333192 8.166524 9.888465 10.154190 8.561811 9.228518 9.691590 5.006220 5.409842 3.515132 4.024127 3.076772 2.511756 9.345094 1.785096 0.000000 6.260771 9.604801 9.425379 8.606818 7.215870 9.116877 8.870066 4.891293 2.896608 2.186572 4.224898 4.523229 3.290048 2.952830 1.107602 7.320315 7.112276 8.476376 10.105933 9.936123 8.285322 8.805378 9.853992 5.002210 5.410443 3.517563 4.017198 2.504090 3.069133 9.942212 1.784833 1.776152 0.000000 1.3821520 0.2374310 0.2280131 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7167 LenP2D= 23393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.42D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.482048533085 -692.579317024690 -0.097268491605 -692.799421404080 -0.220104379390 -692.813596228073 -0.014174823993 -692.820331425754 -0.006735197681 -692.821507216234 -0.001175790480 -692.821521345707 -0.000014129474 -692.821524066846 -0.000002721139 -692.821489860513 0.000034206334 -692.821490124025 -0.000000263512 -692.821490106607 0.000000017418 -692.821490221684 -0.000000115078 -692.821490226257 -0.000000004573 -692.821490226331 -0.000000000073 -692.821490226337 -0.000000000007 -692.821490226352 -0.000000000014 -692.821490226 16 6.904747421879e+02 -3.646454525755e+03 1.248890284800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 2818572288 MDV= 2667215145 LenX= 2667215145 LenY= 2667180108 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.77059671e-01 7.37683867e-01 -5.62774440e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009007888 0.031599971 0.012243395 -0.018515668 -0.017332787 0.006934581 0.011416010 -0.022823190 -0.022320387 0.004810578 0.020519592 0.014360906 -0.014356728 -0.015318313 -0.006713545 0.000024607 0.010999157 0.017199795 -0.004651004 0.000351638 0.000830254 -0.001721549 -0.007869904 -0.001573573 -0.004149665 0.014617677 0.006050585 0.012924932 -0.016082218 -0.007485956 -0.002906895 0.008528820 0.004650903 0.005872084 -0.020160362 -0.005195566 -0.005199402 -0.002595544 0.000875174 0.000625150 0.006990748 0.001192648 0.005519611 -0.003130763 -0.002391927 0.004917690 0.001614643 -0.007170110 -0.006166981 -0.006514268 0.003327077 0.004311236 0.004708320 0.011462438 -0.011594976 0.000480463 0.009727310 -0.005226370 0.002609459 -0.002519666 0.005339296 0.002279594 0.000825736 0.001788692 -0.005317877 0.001716727 0.001859267 -0.003396414 -0.018842196 -0.002573639 0.004377772 0.001473148 -0.006598118 -0.002114545 0.000659278 0.003711279 -0.004514368 -0.001923448 -0.002922710 0.003786499 0.001691610 0.008705126 0.000154385 0.001692689 0.007152299 0.001854979 -0.005034433 0.002246230 0.007349131 -0.013466186 0.000104992 -0.004968191 -0.001223930 0.006297489 0.005498326 -0.004019415 0.007965027 0.003817572 0.002966083 0.031599971 0.008962878 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -692.842971165731 -692.842991357837 -0.000020192106 -692.842990694900 0.000000662937 -692.842991722484 -0.000001027583 -692.842991731432 -0.000000008949 -692.842991735358 -0.000000003926 -692.842991736000 -0.000000000642 -692.842991736010 -0.000000000010 -692.842991736003 0.000000000007 -692.842991736 9 6.894006251881e+02 -3.600265765108e+03 1.226529260756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626652. IVT= 125008 IEndB= 125008 NGot= 2818572288 MDV= 2667215145 LenX= 2667215145 LenY= 2667180108 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= 17391 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 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 -18.783060 -18.777369 -18.748500 -9.961465 -9.953822 -9.949758 -9.942096 -9.908446 -9.901294 -9.896963 -9.895476 -9.891709 -9.888549 -9.887024 -9.880159 -0.959699 -0.945808 -0.913381 -0.772714 -0.720611 -0.693095 -0.683721 -0.639804 -0.622410 -0.614125 -0.594534 -0.536520 -0.520564 -0.493351 -0.473058 -0.467898 -0.441897 -0.430298 -0.414294 -0.411378 -0.405137 -0.380119 -0.378542 -0.365382 -0.360683 -0.348720 -0.343653 -0.338021 -0.336768 -0.333109 -0.318561 -0.312920 -0.307407 -0.301916 -0.295976 -0.271940 -0.271578 -0.258074 -0.236638 -0.214923 -0.211681 -0.180122 -0.027366 -0.015184 0.018004 0.051996 0.084883 0.089773 0.092984 0.104592 0.109148 0.112770 0.121484 0.122509 0.138362 0.139642 0.145039 0.146796 0.150045 0.153811 0.160465 0.165753 0.172257 0.176375 0.186085 0.195292 0.202862 0.204129 0.205092 0.215194 0.220219 0.231438 0.235469 0.245804 0.256365 0.276828 0.284026 0.287421 0.291203 0.296469 0.302760 0.325845 0.330969 0.337050 0.350312 0.365368 0.369824 0.370814 0.377285 0.379233 0.392583 0.397451 0.400014 0.409419 0.419391 0.419471 0.422009 0.430807 0.452568 0.456791 0.468225 0.489235 0.496077 0.517934 0.538898 0.552223 0.564358 0.573776 0.583976 0.624355 0.635483 0.656363 0.658925 0.692209 0.718104 0.744662 0.761013 0.777677 0.823347 0.832931 0.848795 0.871026 0.877279 0.901874 0.906700 0.931385 0.940280 0.958926 0.971576 0.998183 1.009902 1.025171 1.036437 1.052444 1.056906 1.079985 1.084373 1.101566 1.122928 1.129103 1.138057 1.153205 1.158073 1.187422 1.201638 1.211336 1.248852 1.272247 1.290097 1.336830 1.369376 1.374536 1.469445 1.628691 1.752678 1.829178 22.302614 22.471087 22.539703 22.575960 22.587971 22.631071 22.637895 22.649214 22.656255 22.689538 22.717827 22.806233 41.460464 41.549279 41.579447 29.116143 29.119368 29.118132 15.959820 15.956719 15.958718 15.957394 15.955900 15.955639 15.954866 15.954538 15.953539 15.955976 15.956175 15.955450 2.487516 2.485346 2.606976 1.511470 1.665403 1.565277 1.565248 1.523609 1.543500 1.516444 1.584556 1.414997 1.690524 1.632334 1.552237 1.301198 1.466251 1.311000 1.199053 1.277125 1.503285 0.892600 1.302463 1.320755 1.252871 0.992431 1.390133 1.370515 1.121712 1.221687 1.395771 1.343264 1.820671 1.595300 1.581970 1.997303 2.033667 1.541966 2.181883 2.288734 1.170358 1.652530 1.387111 1.603419 1.636552 2.083425 1.273751 1.301757 1.632104 1.268948 1.732429 1.404449 1.144309 1.244061 1.222572 1.347939 1.493841 1.304200 0.982104 1.188852 1.355388 1.588266 1.178502 1.288348 1.415382 1.352418 1.156069 1.008627 1.262699 1.474005 1.409719 1.812060 1.529744 1.221344 1.360268 1.370479 1.590020 1.778452 1.371969 1.391069 1.802814 1.334745 1.358358 1.837308 1.786483 2.129913 1.607523 1.775369 1.653764 2.428635 1.617787 1.911820 1.906990 2.397627 1.634595 1.759886 2.092100 1.750900 1.928468 2.528793 1.700174 1.931048 2.431822 1.779900 1.769682 1.936289 2.006641 2.279376 2.232783 2.468085 3.327067 2.399657 2.525577 2.182488 2.368892 2.306249 2.593730 2.597448 2.746858 2.780011 2.927901 3.166895 2.999336 2.833522 2.728325 2.997651 3.024665 3.067937 3.023958 2.895996 2.544080 2.897507 2.909234 2.797854 2.708981 2.801719 2.678451 2.714300 2.805781 2.792362 2.598600 2.611194 2.584816 2.970174 2.844882 2.587022 2.734788 2.669788 2.735225 3.293662 2.748585 2.859770 2.997136 4.688855 5.050245 5.384198 57.410374 57.408814 57.411667 57.398753 57.406026 57.394460 57.400281 57.402583 57.378196 57.388267 57.395863 57.384376 105.852191 105.846582 105.841590 6.894006251881D+02 PT1720.200S 2017-08-29T02:11:28.000+02:00 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272672 -0.443963 -0.464632 0.257338 -0.374658 -0.405862 -0.736594 0.411824 0.380202 0.346152 -0.624158 -0.382467 -0.451937 -0.817169 -0.818989 0.234089 0.228608 0.206949 0.217139 0.227079 0.231640 0.232304 0.347054 0.257363 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0.43081 0.45257 0.45679 0.46822 0.48924 0.49608 0.51793 0.53890 0.55222 0.56436 0.57378 0.58398 0.62435 0.63548 0.65636 0.65892 0.69221 0.71810 0.74466 0.76101 0.77768 0.82335 0.83293 0.84879 0.87103 0.87728 0.90187 0.90670 0.93138 0.94028 0.95893 0.97158 0.99818 1.00990 1.02517 1.03644 1.05244 1.05691 1.07998 1.08437 1.10157 1.12293 1.12910 1.13806 1.15321 1.15807 1.18742 1.20164 1.21134 1.24885 1.27225 1.29010 1.33683 1.36938 1.37454 1.46945 1.62869 1.75268 1.82918 22.30261 22.47109 22.53970 22.57596 22.58797 22.63107 22.63789 22.64921 22.65625 22.68954 22.71783 22.80623 41.46046 41.54928 41.57945 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 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 -18.78306 -18.77737 -18.74850 -9.96146 -9.95382 -9.94976 -9.94210 -9.90845 -9.90129 -9.89696 -9.89548 -9.89171 -9.88855 -9.88702 -9.88016 -0.95970 -0.94581 -0.91338 -0.77271 -0.72061 -0.69309 -0.68372 -0.63980 -0.62241 -0.61412 -0.59453 -0.53652 -0.52056 -0.49335 -0.47306 -0.46790 -0.44190 -0.43030 -0.41429 -0.41138 -0.40514 -0.38012 -0.37854 -0.36538 -0.36068 -0.34872 -0.34365 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13231 0.85939 0.93971 0.91335 0.97279 1.16117 1.30128 0.19228 0.36630 0.46081 1.13237 0.85943 0.94408 0.93353 1.18485 1.16704 1.08022 0.43651 0.42871 0.30465 1.13231 0.85958 0.93799 0.91618 1.34466 1.12822 0.97233 0.52969 0.43262 0.24018 1.17449 0.81386 0.74411 0.48470 0.80396 0.78927 0.90699 0.00499 -0.00135 0.03925 1.17443 0.81404 0.74708 0.63277 0.78972 0.82659 0.96717 0.03627 0.13028 0.20724 1.17443 0.81417 0.74451 0.63308 0.96782 0.89443 0.71815 0.24483 0.14621 0.05433 1.17421 0.81427 0.72543 0.69951 0.93233 0.92970 0.86112 0.21257 0.23208 0.14140 1.17446 0.81402 0.77632 0.29654 0.76851 0.94063 0.82429 -0.07198 -0.08406 0.16731 1.17442 0.81395 0.75585 0.40419 0.90886 0.88939 0.77395 -0.10286 -0.15402 0.17355 1.17438 0.81399 0.75177 0.40940 0.89310 0.89604 0.79620 -0.07609 -0.15984 0.17349 1.17432 0.81402 0.74605 0.56350 0.91375 0.91273 0.80992 0.15371 0.25103 0.26323 1.17430 0.81414 0.74551 0.53248 0.92714 0.90006 0.81500 0.05348 0.13060 0.26808 1.17440 0.81401 0.75095 0.55279 0.91319 0.91702 0.77821 0.10723 0.16214 0.25017 1.17420 0.81430 0.72301 0.73523 0.91462 0.89678 0.91826 0.21465 0.19683 0.22544 1.17420 0.81431 0.72262 0.73216 0.88070 0.92810 0.91934 0.16385 0.24749 0.23072 0.51137 0.25485 0.51254 0.25870 0.51102 0.25894 0.51425 0.27379 0.50951 0.26941 0.50653 0.26420 0.50841 0.25970 0.47474 0.16582 0.51379 0.23670 0.51648 0.23026 0.51727 0.25663 0.51217 0.25772 0.50803 0.26683 0.50810 0.26754 0.48559 0.15186 0.51209 0.25971 0.50858 0.26896 0.50857 0.26865 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299380 -0.471388 -0.493752 0.239736 -0.325606 -0.391973 -0.722630 0.393970 0.362719 0.327561 -0.602258 -0.360791 -0.420106 -0.813311 -0.813488 0.233779 0.228759 0.230046 0.211968 0.221084 0.229270 0.231890 0.359439 0.249505 0.253259 0.226100 0.230114 0.225143 0.224359 0.362548 0.228196 0.222453 0.222788 0.00000 2.52020233e-01 8.35034217e-01 -6.18616511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6406 2.1224 -1.5724 2.7180 -84.8410 -85.0182 -88.4716 -9.7603 7.5694 -0.4026 1.2692 1.0921 -2.3613 -9.7603 7.5694 -0.4026 53.6438 -5.3789 0.4909 2.3932 49.5717 -31.6377 -25.3375 7.2986 -5.8596 12.0420 -5273.4590 -680.7076 -442.6295 -213.0098 116.2820 -40.4933 -37.1367 19.2509 -91.6225 -968.4254 -874.1339 -180.3386 -31.1023 11.0085 -34.3947 0 -692.8429917 5.07E-9 1.549E-5 0.9436512,0.8119343,-1.7555854,-7.256559,5.6276737,-0.2993206 C01 [X(C12H18O3)] 0.2520202 0.8350342 -0.6186165 @ -0.000020009 0.000042212 0.000010631 0.000007446 -0.000009039 0.000038382 0.000011959 0.000008598 -0.000062185 0.000027347 0.000007531 0.000031148 -0.000040820 -0.000057229 -0.000005415 -0.000009464 -0.000010992 0.000026510 0.000005385 -0.000017420 -0.000010313 0.000055243 0.000000608 -0.000016318 0.000002307 0.000012981 0.000005994 -0.000006402 -0.000007569 0.000001188 0.000005745 0.000011011 -0.000010920 -0.000005395 -0.000000158 -0.000002825 0.000011598 -0.000011866 0.000002798 -0.000008244 -0.000013053 -0.000004693 -0.000021286 0.000009199 -0.000003810 0.000003336 0.000009425 -0.000005646 -0.000005648 0.000005117 0.000000513 -0.000003284 -0.000012467 -0.000001026 0.000002580 0.000004757 -0.000016003 -0.000007228 -0.000001233 0.000000493 -0.000015836 -0.000008413 0.000003116 0.000001988 -0.000003129 0.000005407 0.000017395 0.000015041 -0.000000208 -0.000010362 -0.000002377 0.000001447 0.000009393 0.000007235 0.000007917 0.000007078 0.000006095 -0.000000112 0.000000952 0.000003022 0.000000747 -0.000001916 0.000004339 -0.000005036 -0.000009595 0.000005780 -0.000002573 -0.000011550 -0.000007996 0.000011792 0.000006232 0.000007778 -0.000001857 0.000000452 0.000002622 0.000000174 0.000000604 -0.000000411 0.000000686 192.12659999999994 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000115786 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.12659999999994 0 1 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23733.inp" -scrdir="/scratch/" chk=000115786-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 000115786 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 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000150 0.000051 0.028355 0.006273 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.478778e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 991.4929055742 186 432 186 57 57 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 33 33 33 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.713924 0.000000 3.644075 2.673025 0.000000 2.440441 1.476274 2.399565 0.000000 1.472881 2.425604 2.944842 1.546374 0.000000 2.954307 2.453712 1.480260 1.542777 2.538916 0.000000 2.942770 2.419311 3.773556 1.531346 2.551216 2.542150 0.000000 1.406863 4.880418 4.699473 3.759937 2.461961 4.256349 4.254798 0.000000 3.702993 7.333600 6.880949 6.141486 4.922581 6.434059 6.427172 2.462336 0.000000 4.251963 7.569894 7.252872 6.577138 5.162912 7.023234 7.028096 2.848546 1.431951 0.000000 2.388073 6.090066 5.670868 4.819706 3.735456 5.089304 5.076742 1.415974 1.410976 2.455652 0.000000 2.496078 5.208383 5.209938 4.413291 2.890703 5.081368 5.094400 1.413651 2.851748 2.476942 2.449900 0.000000 3.756132 6.613124 6.498278 5.818874 4.303787 6.418924 6.432495 2.432561 2.444204 1.413235 2.799112 1.414407 0.000000 4.921107 8.626852 8.035335 7.340306 6.261312 7.491119 7.476112 3.848107 1.518754 2.563290 2.536856 4.370383 3.844963 0.000000 5.770412 9.039038 8.687163 8.086058 6.649826 8.520308 8.526841 4.367037 2.567584 1.518577 3.854374 3.862986 2.547692 2.985532 0.000000 2.123285 2.687632 2.561661 2.186039 1.107993 2.745916 3.505269 2.757886 5.123698 5.184250 4.075497 2.850410 4.202344 6.515569 6.611543 0.000000 2.130158 2.637671 3.886795 2.175379 1.107442 3.492188 2.780187 2.770262 5.138180 5.198670 4.088678 2.861309 4.214904 6.529561 6.625964 1.812625 0.000000 2.544882 3.408865 2.144161 2.183962 2.718658 1.106264 2.903071 3.755397 5.684974 6.428131 4.339212 4.785057 6.021518 6.615958 7.905495 2.977289 3.759432 0.000000 3.903136 2.777609 2.136178 2.179289 3.496314 1.108320 2.696768 5.256966 7.378630 8.049042 6.001471 6.140166 7.484465 8.350664 9.551915 3.789903 4.329732 1.820896 0.000000 3.943764 2.686906 4.019813 2.177008 3.509191 2.767586 1.103652 5.298300 7.433073 8.092747 6.057042 6.166596 7.515517 8.413087 9.595979 4.342214 3.785065 3.273372 2.458959 0.000000 2.602717 3.392760 4.208456 2.181491 2.805053 2.841461 1.103263 3.844177 5.758434 6.533671 4.396611 4.907212 6.146911 6.663531 8.014816 3.818348 3.135839 2.768777 3.070648 1.805098 0.000000 3.335137 2.624852 4.544599 2.164931 2.791287 3.492496 1.103714 4.456999 6.611861 7.072709 5.359233 5.094212 6.390760 7.720109 8.526863 3.794966 2.562771 3.897150 3.707172 1.785432 1.791444 0.000000 4.040821 0.997137 2.076922 1.996536 2.741965 2.425543 3.242779 5.134330 7.569719 7.747835 6.364424 5.374452 6.752461 8.882128 9.193186 2.602103 3.145778 3.434837 2.808735 3.456912 4.117632 3.584449 0.000000 2.560523 6.199984 5.677399 4.805036 4.029974 4.893092 4.866495 2.162405 2.182057 3.455049 1.095412 3.430567 3.894303 2.750608 4.746142 4.502644 4.513424 4.011405 5.673037 5.737206 4.021755 5.289787 6.516148 0.000000 2.791538 4.627334 4.890120 4.121504 2.588995 4.938495 4.959674 2.193454 3.945210 3.457933 3.451203 1.093644 2.175875 5.463911 4.723398 2.363967 2.368753 4.880261 5.989470 6.000461 5.013015 4.862794 4.742492 4.344119 0.000000 4.653271 7.110027 7.099433 6.500181 4.954916 7.171415 7.191491 3.422284 3.438021 2.168396 3.895960 2.166583 1.096856 4.727826 2.740466 4.723362 4.734100 6.879632 8.250927 8.273957 7.017926 7.057946 7.197598 4.991106 2.484951 0.000000 4.859739 8.553201 7.894620 7.178952 6.294403 7.209934 7.185997 4.046652 2.178181 3.482328 2.631970 4.872458 4.622294 1.103063 4.077974 6.648654 6.661545 6.259780 7.969376 8.037517 6.276709 7.526658 8.840945 2.380198 5.948769 5.596334 0.000000 5.613013 9.274997 8.921777 8.020259 6.911645 8.318581 8.029105 4.504162 2.182441 2.885353 3.277199 4.888935 4.211041 1.107277 2.947146 7.241719 7.030271 7.487212 9.164406 8.985614 7.205098 8.150288 9.605620 3.525223 5.960477 4.977412 1.786351 0.000000 5.614773 9.286444 8.438149 8.022026 6.912963 8.038614 8.301277 4.505902 2.182959 2.886736 3.278210 4.891803 4.213581 1.107257 2.948132 7.017242 7.256723 7.134642 8.924710 9.226714 7.521076 8.607015 9.442189 3.526796 5.964226 4.980467 1.786583 1.775413 0.000000 4.339300 3.583455 0.987067 3.284140 3.843753 2.046915 4.539529 5.334385 7.338958 7.775154 6.160603 5.902150 7.115781 8.392714 9.171701 3.415754 4.833506 2.455061 2.419326 4.663741 4.875504 5.400256 2.937210 6.083453 5.663939 7.735220 8.195857 9.342261 8.705937 0.000000 6.263712 9.252208 9.003471 8.444265 6.941792 8.964565 8.976606 4.866482 3.483030 2.175085 4.630622 4.056436 2.642814 4.077472 1.103569 6.803307 6.815875 8.453900 10.028441 10.064235 8.577565 8.897875 9.367186 5.611286 4.718721 2.369533 5.161741 4.011171 4.014327 9.525039 0.000000 6.261503 9.613070 8.966836 8.606760 7.214736 8.861160 9.116449 4.891769 2.899516 2.186715 4.227158 4.522701 3.288651 2.959595 1.107620 7.095043 7.333192 8.166523 9.888464 10.154189 8.561811 9.228517 9.691590 5.006220 5.409842 3.515133 4.024127 3.076772 2.511756 9.345094 1.785096 0.000000 6.260771 9.604801 9.425379 8.606819 7.215870 9.116878 8.870066 4.891294 2.896609 2.186572 4.224899 4.523229 3.290048 2.952831 1.107602 7.320315 7.112276 8.476376 10.105933 9.936123 8.285322 8.805379 9.853992 5.002210 5.410443 3.517563 4.017197 2.504090 3.069133 9.942213 1.784833 1.776151 0.000000 C12H18O3 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 0 192.12659999999994 AuxInfo=1/0/N:15,14,7,13,12,11,6,5,10,9,8,4,3,2,1/CRV:4.3,5.3,6.3,9.3,10.3,11.3/rA:33OOOCCCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;s2;s1s4;s3s4;s4;s1;;s9;s8s9;s8;s10s12;s9;s10;s5;s5;s6;s6;s7;s7;s7;s2;s11;s12;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3821521 0.2374310 0.2280131 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= 8001 NPrTT= 40272 LenC2= 7167 LenP2D= 23393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 5.42D-04 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -692.529418101944 -692.611810969110 -0.082392867166 -692.813818806575 -0.202007837465 -692.829570746728 -0.015751940153 -692.841165246403 -0.011594499676 -692.842832386732 -0.001667140329 -692.842867613833 -0.000035227101 -692.842872726016 -0.000005112183 -692.842988039323 -0.000115313307 -692.842988111779 -0.000000072455 -692.842988274346 -0.000000162567 -692.842988381350 -0.000000107004 -692.842988387654 -0.000000006303 -692.842988387780 -0.000000000126 -692.842988387799 -0.000000000020 -692.842988387811 -0.000000000011 -692.842988388 16 6.894006388116e+02 -3.600265823419e+03 1.226529290646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 402653184 MDV= 251296101 LenX= 251296101 LenY= 251261064 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 402652664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511327. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.35D-15 1.00D-09 XBig12= 2.80D+02 1.06D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.35D-15 1.00D-09 XBig12= 8.83D+01 2.00D+00. 99 vectors produced by pass 2 Test12= 7.35D-15 1.00D-09 XBig12= 2.19D-01 4.49D-02. 99 vectors produced by pass 3 Test12= 7.35D-15 1.00D-09 XBig12= 5.17D-05 7.89D-04. 56 vectors produced by pass 4 Test12= 7.35D-15 1.00D-09 XBig12= 5.32D-09 9.31D-06. 3 vectors produced by pass 5 Test12= 7.35D-15 1.00D-09 XBig12= 4.84D-13 5.41D-08. 2 vectors produced by pass 6 Test12= 7.35D-15 1.00D-09 XBig12= 3.76D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 457 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.145 -2.326 136.941 -3.906 1.813 97.957 301.464 -4.989 262.496 -9.778 6.694 151.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1587.800S 2017-08-29T02:19:47.000+02:00 -18.78307 -18.77737 -18.74850 -9.96146 -9.95382 -9.94975 -9.94210 -9.90844 -9.90129 -9.89696 -9.89548 -9.89171 -9.88855 -9.88703 -9.88016 -0.95970 -0.94581 -0.91338 -0.77271 -0.72061 -0.69309 -0.68372 -0.63981 -0.62241 -0.61413 -0.59453 -0.53652 -0.52057 -0.49335 -0.47306 -0.46790 -0.44190 -0.43030 -0.41429 -0.41138 -0.40514 -0.38012 -0.37854 -0.36538 -0.36068 -0.34872 -0.34366 -0.33802 -0.33677 -0.33311 -0.31856 -0.31292 -0.30741 -0.30192 -0.29598 -0.27194 -0.27158 -0.25808 -0.23664 -0.21492 -0.21168 -0.18012 -0.02737 -0.01519 0.01801 0.05199 0.08488 0.08977 0.09298 0.10459 0.10915 0.11277 0.12149 0.12250 0.13836 0.13964 0.14504 0.14680 0.15006 0.15381 0.16047 0.16575 0.17226 0.17637 0.18609 0.19530 0.20286 0.20414 0.20508 0.21519 0.22022 0.23144 0.23547 0.24582 0.25636 0.27684 0.28400 0.28742 0.29117 0.29646 0.30275 0.32582 0.33095 0.33706 0.35031 0.36537 0.36984 0.37083 0.37728 0.37923 0.39258 0.39745 0.40002 0.40943 0.41940 0.41947 0.42204 0.43081 0.45256 0.45679 0.46825 0.48919 0.49608 0.51793 0.53887 0.55225 0.56435 0.57378 0.58397 0.62435 0.63549 0.65636 0.65891 0.69220 0.71809 0.74469 0.76102 0.77768 0.82335 0.83293 0.84880 0.87103 0.87727 0.90188 0.90670 0.93138 0.94029 0.95892 0.97158 0.99817 1.00990 1.02516 1.03643 1.05248 1.05692 1.07999 1.08438 1.10157 1.12293 1.12913 1.13806 1.15320 1.15807 1.18742 1.20162 1.21135 1.24886 1.27225 1.29011 1.33685 1.36939 1.37454 1.46944 1.62869 1.75267 1.82918 22.30261 22.47109 22.53970 22.57596 22.58797 22.63107 22.63790 22.64922 22.65626 22.68954 22.71783 22.80623 41.46046 41.54928 41.57944 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 O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.299353 -0.471388 -0.493721 0.239843 -0.325676 -0.392057 -0.722710 0.393920 0.362869 0.327440 -0.602234 -0.360754 -0.420133 -0.813320 -0.813451 0.233807 0.228724 0.230061 0.211980 0.221103 0.229291 0.231906 0.359438 0.249503 0.253269 0.226084 0.230111 0.225139 0.224365 0.362548 0.228175 0.222446 0.222778 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 O O O C C C C C C C C C C C C -0.299353 -0.111951 -0.131174 0.239843 0.136855 0.049984 -0.040410 0.393920 0.362869 0.327440 -0.352731 -0.107485 -0.194050 -0.133706 -0.140052 0.00000 -2.38918941e-01 5.47533657e-01 8.86888176e-01 1.94145307e+02 -2.32640839e+00 1.36940681e+02 -3.90626610e+00 1.81265882e+00 9.79574094e+01 -0.0007 0.0002 0.0008 0.9627 6.1830 8.9632 31.0485 36.9990 83.5835 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0415 36.9172 83.5690 90.5707 120.5702 141.1700 161.7639 164.2476 183.1256 193.7238 219.3560 228.1151 240.4700 268.6584 294.2835 330.2486 343.3416 355.9279 398.6084 446.8739 448.4017 487.4359 519.4890 529.4397 552.0402 575.0511 575.5868 714.6565 726.4879 739.1249 775.7962 807.9136 880.2628 883.4007 907.0832 918.7015 933.2819 949.6221 975.8677 983.9466 992.5796 1007.3449 1019.7987 1030.1069 1051.9558 1109.9075 1121.2376 1121.7467 1159.1720 1173.0447 1195.2320 1205.3811 1237.2953 1258.3679 1276.7636 1289.6104 1342.3178 1364.1829 1377.1655 1391.7591 1392.6505 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