Gaussian 09 GINC-KIMIK2066 CBGUSER 000100919 EM64L-G09RevD.01 25-Jul-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 216.1033999999999 0 1 AuxInfo=1/0/N:8,7,10,9,16,15,13,12,14,11,6,4,5,3,2,1/CRV:9.3,10.3,13.1,14.1/rA:34OOO1OO1OCCCCC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s9;s1;s2s12;s4s5s10;s2;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15123.inp" -scrdir="/scratch/" chk=000100919.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100919 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 16 16 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 15 16 16 11 12 13 15 11 14 33 14 16 34 8 9 17 18 10 19 20 11 21 22 14 23 24 13 25 26 27 28 16 29 30 31 32 1.366 1.4312 1.4226 1.4206 1.2235 1.3589 0.981 1.223 1.4225 0.9723 1.5342 1.529 1.0957 1.0968 1.5293 1.0966 1.0964 1.5128 1.0962 1.0959 1.5129 1.0962 1.0953 1.5165 1.0962 1.0955 1.0955 1.0963 1.5166 1.0962 1.0954 1.0938 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 16 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 14 14 23 1 1 3 1 1 1 13 13 25 2 2 2 12 12 27 4 4 5 2 2 2 16 16 29 6 6 6 15 15 31 1 2 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 15 33 34 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 14 23 24 23 24 24 3 9 9 13 25 26 25 26 26 12 27 28 27 28 28 5 10 10 16 29 30 29 30 30 15 31 32 31 32 32 115.4999 111.4965 111.838 107.0449 112.3415 110.3145 109.1222 109.7755 108.3899 106.7166 112.3667 109.3865 109.902 108.67 109.3135 107.0517 113.1161 110.084 110.4478 108.1084 107.9725 106.8824 113.1683 109.0661 109.9399 108.9157 107.5724 108.0461 125.8591 108.9327 125.1947 109.0447 108.4816 109.7524 109.6968 110.0439 109.7947 109.0441 110.0135 108.8054 109.9604 109.6253 109.3725 123.0199 111.4053 125.5673 109.0455 108.932 109.9256 109.7039 109.837 109.3799 109.0434 108.8939 107.7799 110.8361 110.6353 109.5802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 11 11 11 15 15 15 13 13 13 33 33 34 34 34 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 21 21 22 22 8 8 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 29 29 29 30 30 30 1 1 1 1 1 2 2 2 2 2 2 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 12 12 12 13 13 13 15 15 15 14 14 16 16 16 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 3 9 13 25 26 12 27 28 16 29 30 5 10 15 31 32 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 14 23 24 14 23 24 14 23 24 1 3 1 3 1 3 4 5 4 5 4 5 2 27 28 2 27 28 2 27 28 6 31 32 6 31 32 6 31 32 -0.004 178.7071 179.9976 -60.5745 59.3864 -179.9962 59.3349 -60.4648 179.9947 60.2925 -59.5411 0.419 179.4707 179.4645 -59.4807 59.318 -176.8102 -56.0288 61.2294 60.3564 -178.8621 -61.6039 -56.5786 64.2028 -178.539 -63.4561 57.6021 175.3984 59.6803 -179.2616 -61.4653 175.8892 -63.0526 54.7437 -63.4999 57.8986 176.1961 175.3072 -63.2943 55.0032 58.7943 -179.8072 -61.5097 -58.9795 119.7422 178.8511 -2.4272 63.555 -117.7232 151.0426 -29.9349 29.5595 -151.418 -87.3138 91.7087 59.1319 179.8334 -59.8898 -59.5389 61.1626 -178.5606 179.5641 -59.7344 60.5424 -60.8788 179.2598 57.4918 58.3444 -61.517 176.715 178.6027 58.7412 -63.0267 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 204 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7970 LenP2D= 25532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.13D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00084 0.00140 0.00222 0.00271 0.00339 0.00433 0.00496 0.00675 0.00884 0.01315 0.02237 0.02455 0.03670 0.03801 0.04168 0.04179 0.04527 0.04732 0.04833 0.04859 0.05063 0.05331 0.05451 0.05526 0.05719 0.05776 0.05862 0.06022 0.06094 0.06263 0.08353 0.08445 0.08644 0.09269 0.10928 0.11162 0.11327 0.11959 0.12125 0.12560 0.12661 0.13031 0.13203 0.13245 0.13556 0.13985 0.15797 0.18030 0.19977 0.20915 0.21606 0.21830 0.22349 0.23026 0.23346 0.23623 0.24085 0.24888 0.25446 0.26169 0.26457 0.29126 0.29848 0.30894 0.30953 0.31223 0.32032 0.33610 0.33721 0.33805 0.33971 0.34052 0.34083 0.34097 0.34133 0.34163 0.34212 0.34231 0.34270 0.34308 0.34406 0.34466 0.35045 0.35878 0.38560 0.40461 0.41517 0.43133 0.46439 0.48604 0.51137 0.51778 0.58398 0.88487 0.92553 RFO step: Lambda=-1.22356900D-08. 1 2 3 0.00517587 0.00000993 0.00000000 0.00000344 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 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 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 2.64637 2.81557 2.76458 2.78515 2.36643 2.65508 1.88164 2.36439 2.76636 1.87839 2.92007 2.91426 2.08870 2.09281 2.94344 2.09422 2.08866 2.87546 2.09054 2.09427 2.86203 2.08570 2.08576 2.86831 2.08632 2.08858 2.10272 2.09950 2.89186 2.09951 2.10070 2.08418 2.09837 2.01975 1.98534 1.90542 1.85345 1.97063 1.91690 1.90908 1.90405 1.89647 1.86355 1.97484 1.91214 1.91837 1.88028 1.90004 1.87523 1.97428 1.95147 1.92442 1.89396 1.86679 1.84664 1.94515 1.92096 1.90753 1.88413 1.90086 1.90464 2.14019 1.92787 2.21498 1.87559 1.90590 1.90012 1.94024 1.94388 1.89742 1.88576 1.92293 1.93095 1.90423 1.92531 1.89464 2.12572 1.93777 2.21931 1.83287 1.91577 1.93186 1.92416 1.94974 1.90840 1.92874 1.85557 1.93815 1.92969 1.90858 1.90260 -0.02819 3.09654 3.11436 -1.06239 1.00684 -3.03276 1.17162 -0.92350 2.90898 0.84082 -1.26739 -0.04264 3.07111 0.83653 2.93120 -1.28471 -3.11836 -1.02003 1.03671 1.03553 3.13387 -1.09259 -1.00436 1.09398 -3.13247 -1.21446 0.93006 2.97933 0.92204 3.06655 -1.16735 2.94758 -1.19109 0.85818 -1.13811 0.95174 3.04319 3.02867 -1.16467 0.92678 1.00024 3.09009 -1.10164 2.91533 -0.24402 0.73924 -2.42012 -1.24571 1.87812 -1.41491 1.69698 2.75677 -0.41452 0.69089 -2.48040 1.28730 -2.90526 -0.82548 -0.79733 1.29330 -2.91010 -2.91620 -0.82557 1.25422 -1.05107 -3.10064 1.08755 1.01143 -1.03814 -3.13314 3.13713 1.08757 -1.00743 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00000 0.00004 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00006 -0.00003 -0.00005 0.00008 -0.00008 0.00005 0.00004 -0.00001 -0.00002 0.00002 0.00005 -0.00004 0.00003 -0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00010 0.00004 -0.00004 0.00006 0.00004 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00003 0.00003 -0.00004 -0.00001 0.00006 0.00000 -0.00002 0.00002 -0.00007 -0.00031 -0.00030 -0.00155 -0.00154 -0.00156 0.00034 0.00032 0.00036 0.00024 0.00025 0.00029 0.00009 0.00006 -0.00002 -0.00001 -0.00005 0.00109 0.00106 0.00101 0.00112 0.00109 0.00104 0.00104 0.00101 0.00096 0.00036 0.00044 0.00047 0.00037 0.00045 0.00047 0.00038 0.00046 0.00048 -0.00004 0.00000 -0.00006 0.00000 0.00004 -0.00002 0.00005 0.00008 0.00003 -0.00220 -0.00219 -0.00227 -0.00226 -0.00233 -0.00233 -0.00002 -0.00005 -0.00002 -0.00005 -0.00003 -0.00006 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00016 -0.00022 -0.00014 -0.00015 -0.00021 -0.00013 -0.00020 -0.00026 -0.00018 -0.00002 0.00002 0.00002 0.00002 -0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00003 0.00000 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-0.00001 -0.00003 -0.00042 -0.00035 -0.00253 -0.00262 -0.00260 -0.00018 -0.00022 -0.00021 0.00025 0.00030 0.00030 0.00011 0.00020 -0.00021 -0.00017 -0.00018 0.00121 0.00121 0.00108 0.00131 0.00131 0.00118 0.00114 0.00114 0.00101 0.00045 0.00053 0.00063 0.00048 0.00056 0.00066 0.00049 0.00057 0.00067 -0.00075 -0.00062 -0.00065 -0.00067 -0.00053 -0.00056 -0.00063 -0.00049 -0.00053 -0.00260 -0.00253 -0.00268 -0.00260 -0.00281 -0.00274 0.00053 0.00062 0.00043 0.00052 0.00047 0.00056 -0.00013 -0.00013 -0.00012 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 -0.00004 0.00001 -0.00005 -0.00002 -0.00001 -0.00007 -0.00004 -0.00003 -0.00009 -0.00006 2.64637 2.81557 2.76461 2.78514 2.36642 2.65516 1.88165 2.36435 2.76638 1.87841 2.92005 2.91431 2.08870 2.09282 2.94343 2.09422 2.08866 2.87544 2.09052 2.09429 2.86200 2.08569 2.08577 2.86830 2.08633 2.08858 2.10272 2.09950 2.89189 2.09954 2.10070 2.08418 2.09837 2.01977 1.98534 1.90543 1.85342 1.97054 1.91702 1.90912 1.90395 1.89645 1.86361 1.97490 1.91202 1.91842 1.88031 1.90009 1.87516 1.97420 1.95153 1.92432 1.89403 1.86674 1.84674 1.94519 1.92099 1.90750 1.88421 1.90077 1.90461 2.14023 1.92787 2.21494 1.87559 1.90582 1.90018 1.94020 1.94391 1.89745 1.88576 1.92292 1.93096 1.90426 1.92527 1.89464 2.12570 1.93772 2.21938 1.83281 1.91579 1.93191 1.92414 1.94980 1.90836 1.92871 1.85563 1.93814 1.92971 1.90857 1.90256 -0.02861 3.09619 3.11183 -1.06502 1.00424 -3.03294 1.17140 -0.92372 2.90923 0.84112 -1.26709 -0.04253 3.07130 0.83631 2.93103 -1.28489 -3.11715 -1.01882 1.03779 1.03684 3.13517 -1.09140 -1.00321 1.09512 -3.13146 -1.21401 0.93059 2.97997 0.92252 3.06712 -1.16669 2.94806 -1.19053 0.85885 -1.13886 0.95111 3.04254 3.02800 -1.16521 0.92622 0.99962 3.08959 -1.10217 2.91273 -0.24655 0.73656 -2.42272 -1.24852 1.87539 -1.41438 1.69761 2.75719 -0.41400 0.69135 -2.47984 1.28716 -2.90538 -0.82560 -0.79734 1.29329 -2.91010 -2.91624 -0.82561 1.25418 -1.05106 -3.10069 1.08753 1.01142 -1.03822 -3.13318 3.13711 1.08747 -1.00749 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000005 0.017090 0.005176 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -5.005962e-08 Optimization completed on the basis of negligible forces. -- 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 4 4 5 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 13 13 15 15 15 16 16 11 12 13 15 11 14 33 14 16 34 8 9 17 18 10 19 20 11 21 22 14 23 24 13 25 26 27 28 16 29 30 31 32 1.4004 1.4899 1.463 1.4738 1.2523 1.405 0.9957 1.2512 1.4639 0.994 1.5452 1.5422 1.1053 1.1075 1.5576 1.1082 1.1053 1.5216 1.1063 1.1082 1.5145 1.1037 1.1037 1.5178 1.104 1.1052 1.1127 1.111 1.5303 1.111 1.1116 1.1029 1.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 14 16 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 8 8 8 14 14 23 1 1 3 1 1 1 13 13 25 2 2 2 12 12 27 4 4 5 2 2 2 16 16 29 6 6 6 15 15 31 1 2 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 12 15 33 34 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 14 23 24 23 24 24 3 9 9 13 25 26 25 26 26 12 27 28 27 28 28 5 10 10 16 29 30 29 30 30 15 31 32 31 32 32 115.7233 113.7515 109.1727 106.1948 112.9088 109.83 109.3825 109.0941 108.6596 106.7733 113.15 109.5574 109.9148 107.732 108.8645 107.4427 113.1177 111.811 110.2611 108.5158 106.9591 105.8044 111.4489 110.0632 109.2933 107.9529 108.9114 109.1277 122.6241 110.459 126.9089 107.4634 109.1998 108.869 111.1675 111.376 108.7141 108.0461 110.1757 110.6354 109.1042 110.3121 108.5548 121.7948 111.0262 127.1569 105.016 109.7654 110.6876 110.2461 111.7122 109.3432 110.5086 106.3164 111.0477 110.5633 109.3537 109.0108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 11 11 11 15 15 15 13 13 13 33 33 34 34 34 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 21 21 22 22 8 8 23 23 24 24 1 1 1 25 25 25 26 26 26 2 2 2 29 29 29 30 30 1 1 1 1 1 2 2 2 2 2 2 4 4 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 11 11 12 12 12 13 13 13 15 15 15 14 14 16 16 16 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 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 3 9 13 25 26 12 27 28 16 29 30 5 10 15 31 32 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 14 23 24 14 23 24 14 23 24 1 3 1 3 1 3 4 5 4 5 4 5 2 27 28 2 27 28 2 27 28 6 31 32 6 31 32 6 31 -1.6152 177.4186 178.4396 -60.8705 57.6879 -173.7644 67.1287 -52.9128 166.6722 48.1753 -72.6161 -2.4432 175.9614 47.9294 167.9457 -73.6084 -178.6689 -58.4432 59.399 59.3316 179.5573 -62.6005 -57.5454 62.6804 -179.4775 -69.5834 53.2883 170.7032 52.8289 175.7006 -66.8845 168.8836 -68.2447 49.1702 -65.2088 54.5305 174.3619 173.5299 -66.7308 53.1006 57.3097 177.049 -63.1196 167.0363 -13.9814 42.3552 -138.6625 -71.3737 107.6086 -81.0686 97.23 157.951 -23.7504 39.5849 -142.1166 73.7566 -166.4591 -47.2962 -45.6836 74.1006 -166.7365 -167.0857 -47.3015 71.8614 -60.2218 -177.6534 62.3122 57.9504 -59.4811 -179.5155 179.7446 62.313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.1033999999999 AuxInfo=1/0/N:8,7,10,9,16,15,13,12,14,11,6,4,5,3,2,1/CRV:9.3,10.3,13.1,14.1/rA:34OOO1OO1OCCCCC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s9;s1;s2s12;s4s5s10;s2;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.786211 0.000000 2.306673 4.771237 0.000000 5.866588 5.671873 6.976451 0.000000 4.082774 3.621127 5.332455 2.270233 0.000000 4.722427 2.797905 6.811365 4.256859 3.113475 0.000000 2.882496 4.660015 3.509191 4.051314 3.317522 5.124482 0.000000 3.581282 5.041062 3.668124 3.674908 2.920280 5.524467 1.534214 0.000000 2.344230 4.857008 2.432867 5.557146 4.518832 5.978693 1.528997 2.544612 0.000000 4.739549 5.543509 5.147494 2.374063 2.436616 5.308555 2.545210 1.529266 3.907636 0.000000 1.365989 4.059222 1.223452 6.119653 4.552383 5.835556 2.538219 3.083487 1.512791 4.506726 0.000000 1.431246 2.394005 2.715496 6.727370 4.666667 4.970813 4.211957 4.625644 3.678074 5.712193 2.365954 0.000000 2.400972 1.422565 4.207718 6.815908 4.748178 4.108937 4.982143 5.502644 4.727855 6.320354 3.664790 1.516486 0.000000 4.693378 4.724037 5.687006 1.358945 1.223041 3.978072 3.085666 2.539274 4.508471 1.512871 4.895725 5.513602 5.761545 0.000000 4.099760 1.420609 6.168276 6.177214 4.349941 2.393985 5.799362 6.237848 6.108285 6.526059 5.419011 3.679023 2.350090 5.470887 0.000000 4.952284 2.392534 6.983884 5.327984 3.797043 1.422460 5.973283 6.242910 6.631357 6.166212 6.166808 4.781817 3.679663 4.875557 1.516577 0.000000 2.577260 3.814998 3.905998 3.682122 2.728259 4.066330 1.095679 2.172906 2.161472 2.801975 2.787227 3.845047 4.307711 2.758129 4.835209 4.960633 0.000000 3.845805 5.558358 4.410717 4.065171 3.929883 5.633821 1.096824 2.158547 2.144529 2.754515 3.464611 5.227199 5.921623 3.411191 6.585839 6.651341 1.759228 0.000000 4.230745 6.002416 3.727727 4.480766 3.964189 6.619208 2.161776 1.096604 2.753682 2.148224 3.404197 5.265896 6.318684 3.467312 7.254425 7.320406 3.072995 2.511442 0.000000 3.154956 4.440442 3.162261 4.086370 2.732062 5.328673 2.168194 1.096382 2.802274 2.156333 2.756025 3.927549 4.858133 2.774791 5.710424 5.810907 2.518968 3.067693 1.763435 0.000000 3.274466 5.860806 2.559377 6.111525 5.254255 7.004418 2.165815 2.775146 1.096243 4.184183 2.126309 4.479526 5.674380 5.085021 7.152705 7.659085 3.070332 2.498243 2.530890 3.134098 0.000000 2.611418 5.076367 3.096666 6.072837 5.145203 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4.224405 8.436149 9.014041 4.054868 6.186109 6.586449 4.812205 8.091615 3.722787 1.517846 0.000000 6.250901 9.110185 4.445361 1.405010 1.251183 10.281446 3.117471 2.538730 4.533745 1.514519 4.894463 7.072506 8.470728 0.000000 4.221456 1.473839 6.271529 10.610218 10.860855 2.460594 7.808796 8.478737 6.293485 10.013425 5.564682 3.762690 2.459532 10.457365 0.000000 4.946411 2.383850 6.946488 11.300097 11.250239 1.463895 8.183943 9.074279 6.670033 10.575407 6.165857 4.758972 3.725427 10.992522 1.530305 0.000000 4.093176 6.785507 2.712994 3.618099 2.837047 7.655513 1.105291 2.183617 2.171431 2.833174 2.745694 5.131610 6.453956 2.778363 8.112137 8.444669 0.000000 4.562134 7.234056 3.982431 4.601548 3.612574 7.596157 1.107465 2.179470 2.167396 2.813003 3.487208 5.895210 6.977792 3.480021 8.380170 8.608073 1.776132 0.000000 4.448001 7.327176 3.977014 4.045887 4.360591 8.229222 2.182287 1.108215 2.808666 2.169267 3.569233 5.602286 6.608261 3.472111 8.409442 9.035778 3.097179 2.529035 0.000000 3.973092 6.893601 2.704657 2.858244 3.733941 8.296515 2.184689 1.105269 2.820544 2.181977 2.854733 4.797167 6.059177 2.753782 8.152161 8.891591 2.537945 3.095659 1.784399 0.000000 2.523649 5.117263 3.251279 5.753103 5.639667 5.669532 2.206771 2.803479 1.106268 4.265936 2.146700 3.978125 4.746923 5.128871 6.128040 6.565039 3.105382 2.584880 2.585642 3.115739 0.000000 2.721415 4.958230 3.084237 5.973969 5.348149 5.246029 2.188645 3.523578 1.108240 4.768130 2.127750 4.085645 4.984478 5.214136 6.088604 6.214584 2.559670 2.440292 3.774419 3.863019 1.766308 0.000000 6.369443 9.271042 5.233489 3.307413 2.644709 9.985724 2.802602 2.196316 4.243884 1.103703 5.167267 7.511459 8.711677 2.131292 10.464332 10.902405 3.124425 2.572917 2.548403 3.097591 4.480982 4.876254 0.000000 6.398467 9.342577 5.124326 2.519239 3.261035 10.479301 3.528403 2.186413 4.752974 1.103735 5.262741 7.315625 8.526059 2.143727 10.547253 11.221140 3.853856 3.789846 2.446570 2.527983 4.888637 5.653001 1.798536 0.000000 2.126199 2.570864 2.729670 7.101600 7.540634 4.930631 5.227220 5.799714 4.110166 7.147991 2.730158 1.104035 2.175538 7.172643 4.013992 4.807146 5.139131 6.127334 6.182433 5.209325 4.549737 4.236574 7.817246 7.724271 0.000000 2.122866 3.379377 2.662907 6.524272 7.433602 5.856248 5.111707 5.203840 4.119493 6.573171 2.702371 1.105230 2.179058 6.785600 4.615189 5.751768 5.241251 6.106307 5.424196 4.429292 4.291912 4.661350 7.370716 6.917812 1.795391 0.000000 3.384678 2.121612 4.843297 8.946878 9.711144 4.824205 7.077896 7.365106 5.782874 8.828637 4.564849 2.155808 1.112711 9.131331 2.787604 4.191024 7.280259 7.934540 7.418527 6.719188 5.752555 6.012722 9.528827 9.194835 2.602670 2.432628 0.000000 2.573411 2.126068 4.603987 8.561096 9.188093 4.144842 6.176144 6.445558 4.783785 7.982458 3.915607 2.170014 1.111006 8.551162 2.683743 3.986733 6.624430 6.902145 6.282707 5.983391 4.465768 5.050061 8.563543 8.336406 3.087677 2.606999 1.805332 0.000000 4.283792 2.124624 6.498581 10.669753 10.986950 2.709822 7.792548 8.345710 6.267984 9.901088 5.672622 4.020642 2.639439 10.495554 1.111013 2.180114 8.238428 8.320508 8.133635 8.059636 5.910639 6.155935 10.326998 10.362549 4.533456 4.766811 3.050701 2.379654 0.000000 4.968232 2.136712 6.857556 11.206886 11.594688 3.435526 8.664078 9.261824 7.180874 10.787110 6.298115 4.214825 2.841359 11.166470 1.111642 2.199146 8.910831 9.306949 9.226275 8.835313 7.057100 7.035960 11.308569 11.280141 4.381116 4.928503 2.719250 3.188465 1.813355 0.000000 5.934864 3.364233 8.005171 12.332559 12.284353 2.065563 9.150922 10.017627 7.625269 11.530710 7.187428 5.751166 4.589020 12.010284 2.178039 1.102899 9.464706 9.526732 9.906946 9.859061 7.429903 7.164253 11.829069 12.152758 5.860310 6.698218 4.948996 4.708220 2.521819 2.562387 0.000000 5.249059 2.633843 6.997196 11.403317 11.292061 2.131573 8.421649 9.393420 6.963536 10.851052 6.358940 4.920228 4.064367 11.121963 2.168206 1.110412 8.540535 8.878579 9.479690 9.174746 7.028175 6.442788 11.199437 11.550712 4.716387 5.932635 4.421137 4.581857 3.095023 2.518439 1.802017 0.000000 6.895227 9.570275 4.727273 0.995723 2.394781 11.145661 4.572105 3.975417 5.726062 3.273082 5.584454 7.343162 8.820860 1.970895 10.987447 11.645146 3.988479 5.192146 4.944208 3.642267 6.426166 6.429107 4.064981 3.480506 7.297152 6.871723 9.280238 9.057544 11.137886 11.540985 12.704405 11.657102 0.000000 3.622195 2.300786 5.603256 9.768857 9.517056 0.994003 6.381331 7.388021 4.888683 8.849560 4.661831 3.988270 3.468798 9.309552 2.513568 1.985625 6.686339 6.707885 7.362864 7.355308 4.811561 4.323534 9.082355 9.562716 4.097067 5.057502 4.359947 3.636626 2.817375 3.557979 2.866056 2.450738 10.154503 0.000000 1.3099338 0.1386979 0.1321808 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= 193 193 193 193 193 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 8778 NPrTT= 44346 LenC2= 7221 LenP2D= 22924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 185 185 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -841.726631629269 -841.856998096997 -0.130366467728 -841.974244723740 -0.117246626743 -841.125163402214 0.849081321525 -842.057956691193 -0.932793288979 -842.133392875812 -0.075436184619 -842.142123551566 -0.008730675754 -842.142532934390 -0.000409382825 -842.142568416426 -0.000035482036 -842.142589026604 -0.000020610178 -842.142641545900 -0.000052519296 -842.142641724915 -0.000000179015 -842.142641769864 -0.000000044949 -842.142641815902 -0.000000046038 -842.142641820873 -0.000000004971 -842.142641821117 -0.000000000244 -842.142641821148 -0.000000000030 -842.142641821158 -0.000000000010 -842.142641821 18 8.394530211294e+02 -4.360165695698e+03 1.486132064270e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03123271e+00 1.00445887e+00 2.63550754e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 8 8 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 -0.003805219 0.006489463 0.016081267 0.020593810 0.009904729 -0.015247222 0.003939229 -0.030794564 -0.033019961 0.015716157 0.027483645 0.013775794 -0.036225384 -0.012356637 -0.013936071 0.014187446 -0.003537513 0.027603595 -0.000488120 0.003605474 0.000435505 -0.004063129 -0.000469657 -0.000169538 0.004316388 -0.005467834 0.002065829 0.002126864 -0.001400595 0.006114730 0.017247702 0.027185702 0.031259031 -0.021163021 -0.000266958 -0.015926237 0.010056380 -0.006347067 0.006561827 0.026604370 -0.015260436 -0.003449667 -0.003656568 0.014074317 0.004859522 -0.002482555 -0.005402395 -0.010844933 -0.006075828 0.001227117 -0.000619346 0.005360638 0.002693058 0.005611411 0.006439949 -0.002698469 -0.001819507 -0.004287377 -0.002330292 -0.004259735 0.004342692 -0.002976166 -0.002495570 -0.002888551 0.000053096 0.007053378 0.004123268 0.005448278 0.001903518 0.003786436 0.003557298 -0.006129953 0.000756987 -0.001552934 -0.006754955 -0.000486528 -0.007539775 -0.002359149 -0.007796907 -0.009198241 -0.006563322 -0.004297673 -0.006745553 0.010225835 -0.006550074 -0.000718244 0.010785375 -0.012450583 -0.001867858 -0.005709498 -0.015808882 -0.000348940 -0.001864117 -0.003211589 -0.002970961 -0.013695872 -0.010846886 0.003977696 -0.000042448 0.006986559 0.014551217 0.000570481 0.036225384 0.011461454 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.173987469202 -842.174032658888 -0.000045189686 -842.174016958449 0.000015700439 -842.174016117648 0.000000840801 -842.174017244701 -0.000001127053 -842.174017289226 -0.000000044525 -842.174017305007 -0.000000015781 -842.174017307540 -0.000000002533 -842.174017307563 -0.000000000023 -842.174017307619 -0.000000000056 -842.174017308 10 8.383237592595e+02 -4.154123676946e+03 1.383209968868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329277. IVT= 136218 IEndB= 136218 NGot= 402653184 MDV= 216146496 LenX= 216146496 LenY= 216107639 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 -18.810933 -18.806634 -18.779452 -18.765948 -18.763602 -18.748401 -10.034677 -10.032721 -9.966241 -9.964788 -9.954133 -9.944684 -9.919321 -9.916261 -9.907006 -9.901789 -1.012889 -1.012050 -0.952833 -0.934211 -0.931945 -0.914330 -0.746305 -0.725976 -0.701398 -0.668083 -0.628609 -0.585327 -0.560159 -0.552788 -0.533531 -0.510401 -0.469350 -0.460860 -0.450940 -0.438292 -0.432387 -0.429017 -0.415920 -0.412932 -0.408109 -0.396941 -0.389345 -0.384412 -0.376244 -0.360989 -0.356454 -0.350497 -0.341531 -0.338012 -0.327838 -0.311403 -0.306805 -0.299371 -0.295493 -0.288230 -0.271808 -0.271483 -0.263257 -0.232747 -0.227603 -0.223933 -0.211096 -0.050651 -0.050133 0.026256 0.040431 0.049795 0.072410 0.079894 0.084603 0.093694 0.099368 0.102537 0.112620 0.124761 0.127522 0.135961 0.138958 0.143938 0.151011 0.153918 0.155070 0.157978 0.164605 0.171383 0.174420 0.178806 0.180788 0.190746 0.196937 0.202423 0.205698 0.207980 0.216163 0.220989 0.240676 0.260754 0.266860 0.281385 0.285672 0.294758 0.298599 0.299472 0.308240 0.310319 0.326213 0.331536 0.343315 0.346733 0.364017 0.373414 0.380151 0.385832 0.392763 0.396391 0.421031 0.424320 0.430302 0.439070 0.459065 0.476614 0.483315 0.488304 0.496856 0.525746 0.538331 0.554661 0.596741 0.637891 0.644058 0.664638 0.693441 0.700280 0.704585 0.746125 0.758450 0.772468 0.795752 0.809547 0.818682 0.832139 0.841437 0.854193 0.859631 0.869493 0.885485 0.895613 0.910955 0.923530 0.938847 0.950661 0.960768 0.961168 0.982395 0.993595 1.024683 1.025264 1.033594 1.071993 1.084249 1.094354 1.102404 1.124594 1.137532 1.145069 1.165888 1.181307 1.228400 1.249542 1.277355 1.310414 1.334122 1.407496 1.605457 1.636757 1.661286 1.667870 1.726670 1.752777 22.363675 22.410719 22.451730 22.497180 22.541714 22.561359 22.601597 22.608362 22.650147 22.662833 41.449755 41.484194 41.503584 41.510088 41.527459 41.545573 29.115538 29.116361 29.118201 29.117003 29.117154 29.119214 15.957930 15.957411 15.958094 15.958489 15.958817 15.959292 15.955866 15.956112 15.958336 15.958023 2.480368 2.510736 2.442158 2.803481 2.859008 2.591531 1.414929 1.593093 1.534600 1.710398 1.624835 1.709827 1.657719 1.597126 1.533676 1.610611 1.318025 1.279189 1.385824 1.512651 1.282565 1.346870 1.881445 1.802965 1.394437 1.742050 1.597533 1.415043 1.398343 1.490518 1.511527 1.509194 1.539984 1.575114 1.932970 1.871786 1.595165 1.317562 1.373481 2.111774 2.129186 2.351582 2.278703 2.416105 2.418329 2.198259 2.227762 2.251252 2.293432 1.960195 1.522121 2.018054 1.367451 1.400652 1.313940 1.556498 1.488460 1.504613 1.132242 1.371672 1.370870 1.470709 1.302512 1.506158 1.408837 1.223246 1.517339 1.630930 1.354779 1.339850 1.515036 1.633191 1.650266 1.395032 1.499866 1.648074 1.604917 1.635270 1.656023 1.605669 1.388116 1.430540 1.474405 1.342125 1.390457 1.513828 1.404547 1.811702 1.568103 1.603168 1.942315 1.883521 1.849695 1.708156 1.893955 2.330030 2.377272 1.913035 1.823527 2.043017 1.981343 2.176187 1.927232 2.002483 2.339370 2.267036 2.648755 2.637020 2.559235 2.273258 1.893952 1.920588 2.811376 2.334924 2.492560 2.563509 2.474160 2.543280 2.442477 2.582663 2.593143 2.615392 2.823930 2.669697 2.857830 2.817855 2.875922 2.833568 2.832719 2.851156 2.956629 2.839019 2.821966 2.871160 2.868190 2.829794 2.772970 2.764447 2.960431 2.730473 2.889966 2.703987 2.910768 2.816146 2.652449 2.635695 2.635140 2.685882 2.613958 2.694937 2.961806 2.923810 2.824512 2.707327 2.749351 3.004448 2.852788 2.866527 4.753465 4.758574 5.087601 5.095419 5.171286 5.281527 57.407188 57.401734 57.403853 57.411147 57.410183 57.379234 57.386062 57.397706 57.383761 57.373729 105.854992 105.853021 105.850161 105.847668 105.843635 105.840450 8.383237592595D+02 PT10790.800S 2017-07-25T03:27:36.000+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 34 O O O O O O 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 -0.210800 -0.219791 -0.227201 -0.398382 -0.197455 -0.422397 -0.382202 -0.375890 -0.525494 -0.495946 0.237951 -0.274279 -0.258155 0.167609 -0.217096 -0.331696 0.275043 0.196086 0.204953 0.239889 0.220707 0.232561 0.231774 0.249364 0.234969 0.212455 0.180385 0.196606 0.197567 0.172534 0.179210 0.208049 0.364732 0.334341 0.00000 -18.74840 -10.03468 -10.03272 -9.96624 -9.96479 -9.95413 -9.94468 -9.91932 -9.91626 -9.90701 -9.90179 -1.01289 -1.01205 -0.95283 -0.93421 -0.93195 -0.91433 -0.74630 -0.72598 -0.70140 -0.66808 -0.62861 -0.58533 -0.56016 -0.55279 -0.53353 -0.51040 -0.46935 -0.46086 -0.45094 -0.43829 -0.43239 -0.42902 -0.41592 -0.41293 -0.40811 -0.39694 -0.38935 -0.38441 -0.37624 -0.36099 -0.35645 -0.35050 -0.34153 -0.33801 -0.32784 -0.31140 -0.30680 -0.29937 -0.29549 -0.28823 -0.27181 -0.27148 -0.26326 -0.23275 -0.22760 -0.22393 -0.21110 -0.05065 -0.05013 0.02626 0.04043 0.04979 0.07241 0.07989 0.08460 0.09369 0.09937 0.10254 0.11262 0.12476 0.12752 0.13596 0.13896 0.14394 0.15101 0.15392 0.15507 0.15798 0.16461 0.17138 0.17442 0.17881 0.18079 0.19075 0.19694 0.20242 0.20570 0.20798 0.21616 0.22099 0.24068 0.26075 0.26686 0.28139 0.28567 0.29476 0.29860 0.29947 0.30824 0.31032 0.32621 0.33154 0.34332 0.34673 0.36402 0.37341 0.38015 0.38583 0.39276 0.39639 0.42103 0.42432 0.43030 0.43907 0.45907 0.47661 0.48332 0.48830 0.49686 0.52575 0.53833 0.55466 0.59674 0.63789 0.64406 0.66464 0.69344 0.70028 0.70458 0.74613 0.75845 0.77247 0.79575 0.80955 0.81868 0.83214 0.84144 0.85419 0.85963 0.86949 0.88548 0.89561 0.91095 0.92353 0.93885 0.95066 0.96077 0.96117 0.98239 0.99360 1.02468 1.02526 1.03359 1.07199 1.08425 1.09435 1.10240 1.12459 1.13753 1.14507 1.16589 1.18131 1.22840 1.24954 1.27736 1.31041 1.33412 1.40750 1.60546 1.63676 1.66129 1.66787 1.72667 1.75278 22.36367 22.41072 22.45173 22.49718 22.54171 22.56136 22.60160 22.60836 22.65015 22.66283 41.44976 41.48419 41.50358 41.51009 41.52746 41.54557 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 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2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13242 0.85925 0.95239 0.90101 1.07662 1.19107 1.14399 0.26062 0.39089 0.35608 1.13238 0.85941 0.94162 0.91655 1.05212 1.11760 1.24328 0.24499 0.38943 0.39866 1.13253 0.85915 0.97615 0.85896 1.19869 1.08236 1.09550 0.41650 0.38735 0.23702 1.13239 0.85937 0.95612 0.88517 1.26273 1.18509 0.99274 0.51671 0.41232 0.20915 1.13255 0.85915 0.97787 0.84979 1.01248 1.05594 1.30524 0.37620 0.20860 0.45961 1.13236 0.85950 0.94727 0.90613 1.02001 1.29929 1.11583 0.25293 0.50280 0.41173 1.17427 0.81428 0.72289 0.62871 0.84164 0.89453 0.92813 0.04650 0.14192 0.17040 1.17430 0.81426 0.72487 0.63369 0.83513 0.88226 0.93527 0.03983 0.14689 0.20991 1.17424 0.81416 0.72402 0.66808 0.88897 0.92882 0.86917 0.11026 0.19848 0.15086 1.17424 0.81420 0.72714 0.65496 0.89400 0.89808 0.89455 0.12351 0.13375 0.14722 1.17469 0.81397 0.80947 0.24684 0.77827 0.73381 0.90981 0.07441 0.14134 0.05159 1.17440 0.81414 0.74879 0.61618 0.86339 0.94604 0.78247 0.08776 0.15814 0.07882 1.17440 0.81418 0.74616 0.60679 0.82450 0.85988 0.90985 0.05090 0.11641 0.14152 1.17473 0.81393 0.81456 0.24402 0.70114 0.88105 0.82529 0.18323 0.08167 0.08831 1.17444 0.81420 0.74993 0.59174 0.80545 0.88142 0.89636 0.09288 0.10843 0.13788 1.17440 0.81425 0.74478 0.60446 0.85074 0.90032 0.83871 0.10712 0.16130 0.12039 0.51066 0.24473 0.51321 0.28225 0.51377 0.27989 0.51124 0.23429 0.50686 0.25566 0.50556 0.23953 0.50855 0.26919 0.50861 0.25377 0.50827 0.24456 0.50975 0.26858 0.51186 0.29627 0.51032 0.28139 0.51196 0.28073 0.51254 0.29485 0.51461 0.27691 0.51230 0.28418 0.47368 0.14850 0.47969 0.16512 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 O O O O O O 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 -0.264335 -0.296053 -0.244211 -0.411773 -0.237429 -0.447852 -0.363275 -0.396417 -0.527078 -0.461647 0.265802 -0.270144 -0.244586 0.192075 -0.252724 -0.316472 0.244603 0.204543 0.206337 0.254465 0.237477 0.254910 0.222259 0.237614 0.247173 0.221675 0.191872 0.208283 0.207310 0.192606 0.208478 0.203514 0.377815 0.355184 0.00000 -4.25891335e-01 -1.69062156e+00 -4.85563038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0825 -4.2971 -1.2342 4.6000 -92.6940 -99.4980 -99.0498 1.4501 14.0339 1.1241 4.3866 -2.4174 -1.9692 1.4501 14.0339 1.1241 -91.0066 -119.3449 -29.4513 -76.8950 -110.4827 -45.1211 50.5632 -11.2060 2.6485 -10.4717 -7633.5744 -1177.0242 -902.1183 -974.7367 698.9261 -1224.7410 84.3213 597.7133 20.9060 -1657.3500 -1550.4913 -272.4384 -79.9267 167.3393 -238.2978 0 -842.1740173 9.853E-9 7.654E-6 3.2613337,-1.7972831,-1.4640506,1.0781153,10.4338452,0.8357367 C01 [X(C10H18O6)] -0.4258913 -1.6906216 -0.485563 @ -0.000001388 -0.000013260 -0.000003553 -0.000013235 0.000004784 0.000020695 0.000002148 -0.000005267 0.000002081 0.000000155 -0.000001433 -0.000002693 0.000002614 -0.000006523 -0.000006008 0.000012721 0.000002052 0.000012799 0.000015477 -0.000006017 -0.000004636 0.000012624 0.000006741 -0.000020143 0.000003083 -0.000005593 -0.000002605 -0.000014779 0.000008308 0.000000369 -0.000003102 0.000020039 -0.000003469 0.000007050 0.000014340 0.000008882 0.000004230 -0.000008917 -0.000010423 -0.000004694 0.000011126 0.000010191 0.000012496 -0.000003009 -0.000024806 -0.000015295 0.000005322 0.000007632 -0.000017748 0.000002118 0.000002867 0.000000071 -0.000001434 0.000007681 -0.000007593 -0.000000825 -0.000002069 0.000000997 0.000002977 0.000001226 -0.000000880 -0.000005316 0.000002651 -0.000003825 0.000000774 0.000001321 0.000001563 -0.000002515 -0.000000015 0.000002668 0.000002930 -0.000006821 -0.000002739 0.000002018 0.000001305 -0.000000859 0.000002061 -0.000003895 -0.000000711 0.000000188 0.000002072 0.000003462 0.000000769 -0.000001587 0.000001199 -0.000009944 0.000005049 0.000001839 -0.000008221 0.000002403 -0.000000422 -0.000003265 -0.000001756 -0.000001801 -0.000006771 0.000006585 -0.000001512 0.000008415 -0.000004863 0.000006187 -0.000006650 0.000003532 216.1033999999999 AuxInfo=1/0/N:8,7,10,9,16,15,13,12,14,11,6,4,5,3,2,1/CRV:9.3,10.3,13.1,14.1/rA:34OOO1OO1OCCCCC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s9;s1;s2s12;s4s5s10;s2;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000100919 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H18O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 216.1033999999999 0 1 AuxInfo=1/0/N:8,7,10,9,16,15,13,12,14,11,6,4,5,3,2,1/CRV:9.3,10.3,13.1,14.1/rA:34OOO1OO1OCCCCC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s9;s1;s2s12;s4s5s10;s2;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6971.inp" -scrdir="/scratch/" chk=000100919-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 000100919 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 16 16 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000123 0.000036 0.121196 0.029581 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.486790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1090.4159164819 196 456 196 63 63 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 34 34 34 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 0 216.1033999999999 AuxInfo=1/0/N:8,7,10,9,16,15,13,12,14,11,6,4,5,3,2,1/CRV:9.3,10.3,13.1,14.1/rA:34OOO1OO1OCCCCC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s9;s1;s2s12;s4s5s10;s2;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.948961 0.000000 2.328124 4.846292 0.000000 6.443036 9.235916 4.445245 0.000000 6.744396 9.490115 4.891949 2.322055 0.000000 4.543556 2.801505 6.580524 10.750138 10.487720 0.000000 3.769194 6.576359 2.923626 3.986440 3.455454 7.320767 0.000000 4.323296 7.267928 3.313530 3.151203 3.394765 8.313937 1.545234 0.000000 2.401277 5.110701 2.484383 5.173818 4.900571 5.826598 1.542162 2.573180 0.000000 5.831069 8.772514 4.499944 2.407237 2.479578 9.781803 2.589660 1.557603 3.967727 0.000000 1.400400 4.226730 1.252260 5.150396 5.349314 5.635467 2.556614 3.179347 1.521630 4.601221 0.000000 1.489935 2.412435 2.737549 7.006725 7.590468 4.807327 4.996196 5.393304 3.782656 6.834393 2.447902 0.000000 2.425097 1.462950 4.224405 8.436149 9.014041 4.054868 6.186108 6.586449 4.812205 8.091615 3.722786 1.517846 0.000000 6.250901 9.110185 4.445361 1.405011 1.251183 10.281446 3.117471 2.538730 4.533744 1.514518 4.894463 7.072506 8.470728 0.000000 4.221456 1.473839 6.271529 10.610218 10.860855 2.460595 7.808797 8.478737 6.293486 10.013426 5.564682 3.762690 2.459532 10.457365 0.000000 4.946411 2.383850 6.946487 11.300097 11.250239 1.463894 8.183943 9.074278 6.670033 10.575407 6.165856 4.758972 3.725427 10.992521 1.530305 0.000000 4.093176 6.785507 2.712995 3.618099 2.837047 7.655513 1.105291 2.183618 2.171431 2.833174 2.745694 5.131611 6.453956 2.778364 8.112137 8.444668 0.000000 4.562134 7.234056 3.982431 4.601548 3.612573 7.596157 1.107464 2.179470 2.167395 2.813003 3.487207 5.895210 6.977791 3.480021 8.380171 8.608072 1.776132 0.000000 4.448001 7.327177 3.977014 4.045887 4.360591 8.229222 2.182287 1.108214 2.808666 2.169267 3.569234 5.602287 6.608261 3.472110 8.409442 9.035778 3.097179 2.529034 0.000000 3.973092 6.893601 2.704658 2.858244 3.733941 8.296516 2.184690 1.105269 2.820545 2.181977 2.854734 4.797168 6.059177 2.753781 8.152161 8.891591 2.537945 3.095659 1.784398 0.000000 2.523649 5.117263 3.251278 5.753103 5.639667 5.669532 2.206771 2.803479 1.106268 4.265936 2.146699 3.978125 4.746923 5.128871 6.128041 6.565038 3.105382 2.584879 2.585642 3.115739 0.000000 2.721415 4.958230 3.084237 5.973969 5.348149 5.246029 2.188645 3.523579 1.108239 4.768131 2.127750 4.085645 4.984478 5.214135 6.088605 6.214584 2.559670 2.440292 3.774419 3.863019 1.766308 0.000000 6.369442 9.271043 5.233490 3.307414 2.644709 9.985723 2.802602 2.196316 4.243883 1.103703 5.167267 7.511459 8.711676 2.131292 10.464332 10.902404 3.124425 2.572917 2.548402 3.097591 4.480981 4.876254 0.000000 6.398467 9.342578 5.124327 2.519238 3.261035 10.479301 3.528403 2.186414 4.752974 1.103735 5.262742 7.315625 8.526059 2.143726 10.547254 11.221140 3.853856 3.789846 2.446570 2.527983 4.888638 5.653002 1.798537 0.000000 2.126198 2.570864 2.729669 7.101600 7.540634 4.930631 5.227220 5.799714 4.110166 7.147991 2.730158 1.104034 2.175539 7.172643 4.013992 4.807146 5.139131 6.127334 6.182433 5.209325 4.549736 4.236574 7.817246 7.724271 0.000000 2.122866 3.379377 2.662907 6.524271 7.433603 5.856248 5.111708 5.203840 4.119494 6.573171 2.702372 1.105231 2.179058 6.785600 4.615189 5.751768 5.241251 6.106307 5.424196 4.429292 4.291912 4.661350 7.370716 6.917812 1.795391 0.000000 3.384678 2.121612 4.843297 8.946878 9.711145 4.824206 7.077897 7.365107 5.782875 8.828637 4.564849 2.155808 1.112712 9.131332 2.787604 4.191024 7.280259 7.934540 7.418527 6.719188 5.752555 6.012722 9.528827 9.194835 2.602670 2.432628 0.000000 2.573412 2.126068 4.603987 8.561096 9.188094 4.144842 6.176145 6.445558 4.783786 7.982459 3.915607 2.170014 1.111006 8.551162 2.683743 3.986733 6.624431 6.902145 6.282708 5.983391 4.465768 5.050061 8.563543 8.336407 3.087677 2.607000 1.805333 0.000000 4.283792 2.124624 6.498581 10.669753 10.986950 2.709822 7.792548 8.345710 6.267984 9.901088 5.672622 4.020641 2.639439 10.495553 1.111012 2.180113 8.238428 8.320508 8.133636 8.059636 5.910639 6.155935 10.326998 10.362549 4.533455 4.766811 3.050701 2.379653 0.000000 4.968232 2.136712 6.857555 11.206886 11.594688 3.435526 8.664078 9.261824 7.180874 10.787110 6.298115 4.214825 2.841359 11.166470 1.111641 2.199146 8.910831 9.306949 9.226276 8.835313 7.057100 7.035960 11.308569 11.280141 4.381116 4.928503 2.719250 3.188464 1.813355 0.000000 5.934865 3.364233 8.005171 12.332560 12.284354 2.065563 9.150923 10.017627 7.625270 11.530711 7.187428 5.751167 4.589020 12.010285 2.178039 1.102900 9.464707 9.526732 9.906947 9.859062 7.429904 7.164254 11.829069 12.152758 5.860311 6.698219 4.948997 4.708220 2.521819 2.562387 0.000000 5.249059 2.633843 6.997196 11.403316 11.292061 2.131573 8.421649 9.393419 6.963536 10.851052 6.358939 4.920227 4.064367 11.121963 2.168207 1.110413 8.540534 8.878579 9.479690 9.174746 7.028174 6.442787 11.199436 11.550712 4.716387 5.932635 4.421137 4.581857 3.095023 2.518440 1.802018 0.000000 6.895227 9.570275 4.727274 0.995723 2.394782 11.145661 4.572105 3.975417 5.726063 3.273082 5.584455 7.343163 8.820861 1.970896 10.987448 11.645146 3.988479 5.192146 4.944208 3.642267 6.426166 6.429107 4.064981 3.480506 7.297152 6.871723 9.280238 9.057545 11.137886 11.540985 12.704406 11.657102 0.000000 3.622195 2.300786 5.603256 9.768857 9.517057 0.994003 6.381331 7.388021 4.888683 8.849560 4.661831 3.988270 3.468797 9.309552 2.513568 1.985625 6.686339 6.707885 7.362864 7.355308 4.811561 4.323534 9.082355 9.562717 4.097068 5.057502 4.359948 3.636626 2.817375 3.557979 2.866056 2.450738 10.154503 0.000000 C10H18O6 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 0 216.1033999999999 AuxInfo=1/0/N:8,7,10,9,16,15,13,12,14,11,6,4,5,3,2,1/CRV:9.3,10.3,13.1,14.1/rA:34OOO1OO1OCCCCC3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s1s3s9;s1;s2s12;s4s5s10;s2;s6s15;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s13;s15;s15;s16;s16;s4;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3099336 0.1386979 0.1321808 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= 8778 NPrTT= 44346 LenC2= 7221 LenP2D= 22924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.44D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 184 184 185 185 185 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -841.789628243520 -841.681187103504 0.108441140015 -842.021399359433 -0.340212255929 -841.903661782131 0.117737577302 -842.137388963196 -0.233727181065 -842.173314230830 -0.035925267635 -842.173795359867 -0.000481129036 -842.173932434682 -0.000137074815 -842.173946224978 -0.000013790297 -842.173951202472 -0.000004977494 -842.174038284176 -0.000087081704 -842.174038347686 -0.000000063510 -842.174038377591 -0.000000029906 -842.174038418279 -0.000000040688 -842.174038431578 -0.000000013299 -842.174038431894 -0.000000000315 -842.174038431906 -0.000000000013 -842.174038432 17 8.383236689872e+02 -4.154123361246e+03 1.383209737345e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329605. IVT= 136546 IEndB= 136546 NGot= 402653184 MDV= 216146168 LenX= 216146168 LenY= 216107311 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= 19306 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190203109. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.38D-15 1.00D-09 XBig12= 1.33D+02 4.53D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.38D-15 1.00D-09 XBig12= 6.12D+01 2.76D+00. 102 vectors produced by pass 2 Test12= 8.38D-15 1.00D-09 XBig12= 1.47D-01 5.06D-02. 102 vectors produced by pass 3 Test12= 8.38D-15 1.00D-09 XBig12= 6.17D-05 6.06D-04. 55 vectors produced by pass 4 Test12= 8.38D-15 1.00D-09 XBig12= 3.71D-09 6.19D-06. 4 vectors produced by pass 5 Test12= 8.38D-15 1.00D-09 XBig12= 1.98D-13 5.70D-08. 1 vectors produced by pass 6 Test12= 8.38D-15 1.00D-09 XBig12= 9.30D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 468 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.687 0.104 123.166 -5.960 0.551 105.658 203.552 -6.041 214.532 -21.843 -1.801 187.504 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.900S 2017-07-25T03:34:01.000+02:00 -18.81093 -18.80663 -18.77948 -18.76595 -18.76360 -18.74841 -10.03468 -10.03272 -9.96624 -9.96479 -9.95414 -9.94469 -9.91932 -9.91626 -9.90701 -9.90179 -1.01289 -1.01205 -0.95284 -0.93421 -0.93194 -0.91433 -0.74631 -0.72598 -0.70140 -0.66808 -0.62861 -0.58533 -0.56016 -0.55279 -0.53353 -0.51040 -0.46935 -0.46086 -0.45094 -0.43829 -0.43239 -0.42902 -0.41592 -0.41293 -0.40811 -0.39694 -0.38935 -0.38441 -0.37625 -0.36099 -0.35645 -0.35050 -0.34153 -0.33801 -0.32784 -0.31140 -0.30681 -0.29937 -0.29549 -0.28824 -0.27181 -0.27148 -0.26326 -0.23275 -0.22760 -0.22395 -0.21110 -0.05065 -0.05013 0.02623 0.04043 0.04979 0.07241 0.07990 0.08461 0.09369 0.09937 0.10254 0.11262 0.12476 0.12753 0.13596 0.13896 0.14394 0.15101 0.15392 0.15507 0.15798 0.16461 0.17139 0.17441 0.17881 0.18078 0.19075 0.19694 0.20242 0.20570 0.20797 0.21617 0.22099 0.24069 0.26076 0.26683 0.28136 0.28567 0.29470 0.29857 0.29947 0.30824 0.31031 0.32619 0.33153 0.34331 0.34671 0.36400 0.37341 0.38014 0.38582 0.39276 0.39638 0.42103 0.42434 0.43031 0.43905 0.45907 0.47661 0.48332 0.48830 0.49684 0.52574 0.53832 0.55465 0.59675 0.63790 0.64405 0.66463 0.69344 0.70027 0.70458 0.74613 0.75845 0.77247 0.79574 0.80954 0.81867 0.83214 0.84143 0.85420 0.85962 0.86949 0.88548 0.89561 0.91097 0.92353 0.93885 0.95065 0.96077 0.96118 0.98239 0.99361 1.02468 1.02524 1.03358 1.07200 1.08425 1.09436 1.10240 1.12460 1.13753 1.14507 1.16589 1.18131 1.22840 1.24955 1.27736 1.31041 1.33412 1.40750 1.60545 1.63675 1.66129 1.66787 1.72665 1.75277 22.36368 22.41072 22.45173 22.49718 22.54172 22.56136 22.60160 22.60836 22.65015 22.66284 41.44976 41.48419 41.50358 41.51006 41.52747 41.54557 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 O O O O O O 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 -0.264324 -0.295977 -0.244214 -0.411765 -0.237402 -0.447848 -0.363234 -0.396435 -0.527070 -0.461580 0.265771 -0.270040 -0.244656 0.192015 -0.252734 -0.316495 0.244585 0.204524 0.206334 0.254463 0.237479 0.254911 0.222238 0.237599 0.247134 0.221650 0.191829 0.208302 0.207317 0.192602 0.208477 0.203520 0.377828 0.355196 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O O O C C C C C C C C C C -0.264324 -0.295977 -0.244214 -0.033936 -0.237402 -0.092652 0.085874 0.064362 -0.034680 -0.001743 0.265771 0.198743 0.155475 0.192015 0.147185 0.095502 0.00000 -7.72556913e-01 -1.12373570e+00 1.18988592e+00 1.55687020e+02 1.03630292e-01 1.23166498e+02 -5.95960494e+00 5.50558474e-01 1.05657792e+02 -4.0843 -0.0009 -0.0008 -0.0004 3.9271 5.7218 7.9042 20.0395 22.9031 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.7280 19.5466 22.8633 23.4276 34.7213 42.8063 62.6801 77.8925 113.4269 145.1935 158.7778 170.0652 203.9799 212.3166 234.8738 270.1382 278.1559 326.8951 352.2772 409.2851 473.9284 490.4181 499.7986 510.8459 526.9106 544.4904 611.1851 640.2709 700.0761 756.0466 780.2260 796.7760 816.8136 834.8297 870.1258 885.7004 902.2605 916.8684 983.3174 1002.4142 1011.7928 1023.3371 1038.6424 1058.9433 1068.5911 1070.9439 1097.3910 1103.7979 1115.5559 1132.2243 1173.3760 1183.4633 1189.2919 1202.3338 1207.2927 1233.4544 1251.1020 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