Gaussian 09 GINC-KIMIK2068 CBGUSER 000184689 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1473999999999 0 1 AuxInfo=1/0/N:10,8,7,17,16,15,14,6,9,5,13,12,18,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s1s2;s11;s12;s12;s13;s14;s15s16;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25417.inp" -scrdir="/scratch/" chk=000184689.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000184689 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 11 11 18 36 18 6 7 8 19 9 20 21 10 22 23 24 25 26 27 28 29 30 31 12 13 14 15 18 16 32 17 33 17 34 35 1.4678 1.3698 1.2062 1.3801 0.9961 1.2076 1.5417 1.5435 1.5336 1.1209 1.5223 1.1107 1.1087 1.5261 1.1084 1.1068 1.0953 1.095 1.0967 1.1036 1.1053 1.096 1.0967 1.0958 1.4988 1.4046 1.4002 1.4031 1.4858 1.3988 1.0922 1.3976 1.094 1.3978 1.091 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 18 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 24 24 25 1 1 1 6 6 27 7 7 7 29 29 30 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 36 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 2 12 12 13 14 14 15 18 18 16 32 32 17 33 33 17 34 34 16 35 35 4 13 13 117.9443 112.1019 112.5978 111.2783 106.7482 110.2047 107.9117 107.8717 113.2657 109.441 109.5954 109.1835 109.4134 105.66 112.7658 109.043 110.1583 109.3271 109.8195 105.4608 111.3472 112.2281 111.3094 107.2817 107.2798 107.1292 109.3007 108.4623 100.6177 113.1438 113.4716 111.0015 111.0937 111.6521 111.7248 107.2956 107.3853 107.4543 123.4777 108.7769 127.685 122.552 117.4275 120.0192 119.7205 121.1872 119.0809 119.9453 119.9161 120.1375 120.0856 119.4611 120.452 120.1638 119.7494 120.0868 120.0605 119.8297 120.1098 119.3492 110.2043 130.4233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 9 9 36 36 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 11 11 14 14 11 11 13 13 12 12 18 18 12 12 15 15 12 12 32 32 13 13 33 33 14 14 34 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 17 6 27 28 2 12 4 13 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 15 18 15 18 16 32 16 32 17 33 17 33 3 4 3 4 17 34 17 34 16 35 16 35 15 35 15 35 79.0244 -44.7527 -161.3047 -5.4467 177.1862 1.4757 179.9036 -64.0875 173.8351 58.3995 60.2147 -61.8626 -177.2983 177.6744 55.597 -59.8386 -66.2051 172.1566 56.8712 168.9032 47.2649 -68.0205 51.3471 -70.2911 174.4235 169.0654 -70.6512 49.4104 -65.2914 54.992 175.0536 52.2894 172.5728 -67.3656 168.2746 -70.7547 56.8727 -69.5044 51.4663 179.0937 45.6866 166.6573 -65.7153 -177.6486 62.6172 -57.7518 -56.1712 -175.9054 63.7256 59.0865 -60.6477 178.9834 -64.597 115.8172 118.1781 -61.4078 179.5836 -1.6565 -0.841 177.919 -179.9625 0.4171 0.4406 -179.1798 0.6456 -178.9502 -178.1405 2.2637 149.5803 -32.2197 -31.652 146.548 0.1587 -179.862 179.7783 -0.2425 -0.0492 179.9651 179.5426 -0.4432 -0.3552 179.6305 179.6657 -0.3486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9130 LenP2D= 29196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.89D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00150 0.00279 0.00350 0.00395 0.00479 0.00711 0.01006 0.01694 0.01769 0.01961 0.02042 0.02083 0.02091 0.02099 0.02113 0.02125 0.02136 0.03281 0.03343 0.03409 0.03577 0.04751 0.04804 0.04928 0.05129 0.05300 0.05425 0.05478 0.05504 0.05547 0.05559 0.05700 0.06008 0.08614 0.08732 0.11666 0.12380 0.12606 0.13723 0.15598 0.15869 0.15962 0.15991 0.15998 0.16000 0.16003 0.16010 0.16028 0.16083 0.16149 0.17599 0.18315 0.21705 0.21984 0.22432 0.22939 0.23342 0.24119 0.24437 0.24744 0.25085 0.25342 0.25592 0.28070 0.29341 0.29703 0.29917 0.30041 0.31429 0.31845 0.31968 0.32624 0.32779 0.32837 0.33032 0.33132 0.33335 0.33651 0.34076 0.34138 0.34195 0.34239 0.34326 0.34535 0.34598 0.34707 0.34793 0.34861 0.35121 0.37394 0.41698 0.43362 0.45591 0.46017 0.46400 0.46983 0.48719 0.49299 0.50738 0.83883 1.00907 RFO step: Lambda=-1.04346308D-08. 1 2 3 0.01097828 0.00004110 0.00000000 0.00002072 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.82801 2.62203 2.37036 2.65767 1.88020 2.36618 2.94326 2.93931 2.92784 2.10058 2.90233 2.09067 2.09101 2.91858 2.09557 2.09636 2.08977 2.09075 2.08921 2.08462 2.08119 2.08921 2.08891 2.09134 2.84201 2.69424 2.67346 2.68008 2.82118 2.66791 2.06839 2.66504 2.06585 2.67082 2.06943 2.06917 2.03551 1.89251 1.98464 1.95415 1.84568 1.92985 1.86566 1.87641 1.99093 1.89895 1.91516 1.89347 1.89224 1.86922 2.00216 1.88077 1.91435 1.90205 1.91307 1.84457 1.93271 1.94809 1.94250 1.87352 1.88508 1.87901 1.92414 1.88860 1.80123 1.95507 1.96243 1.92508 1.93645 1.95360 1.93718 1.87505 1.87961 1.87877 2.16997 1.93885 2.17152 2.16156 2.03712 2.08407 2.08508 2.11327 2.07999 2.10667 2.07070 2.10578 2.10549 2.07089 2.10664 2.09248 2.09156 2.09912 2.09151 2.09223 2.09932 2.11882 1.95269 2.21063 1.55830 -0.58527 -2.62540 -0.13698 3.08276 -0.00484 3.09073 -1.07913 3.08760 1.04772 1.12392 -0.99254 -3.03242 -3.12078 1.04595 -0.99394 -0.99145 -3.11304 1.17020 3.07595 0.95436 -1.04559 1.03855 -1.08305 -3.08300 2.99235 -1.20460 0.89524 -1.05827 1.02796 3.12779 0.97247 3.05871 -1.12464 3.02633 -1.15273 1.02683 -1.13737 0.96676 -3.13686 0.88691 2.99103 -1.11259 -3.04752 1.14129 -0.95832 -0.93758 -3.03196 1.15161 1.07334 -1.02104 -3.12065 -0.85148 2.25804 2.36835 -0.80532 3.06053 -0.18753 -0.04818 2.98694 -3.07384 0.05800 0.03718 -3.11417 0.02286 -3.13760 -3.01431 0.10842 2.78244 -0.40813 -0.46531 2.62730 -0.00020 3.13556 -3.13184 0.00392 0.01418 3.13899 -3.10816 0.01666 -0.02563 3.13281 3.12182 -0.00292 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00006 -0.00003 0.00000 0.00004 0.00000 -0.00003 -0.00002 -0.00003 0.00000 -0.00003 -0.00006 0.00004 0.00002 0.00008 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00007 0.00003 0.00005 0.00004 0.00004 0.00000 0.00014 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 0.00010 0.00003 -0.00009 0.00005 -0.00001 0.00000 0.00010 -0.00004 0.00009 0.00001 -0.00007 0.00000 0.00000 -0.00003 0.00003 0.00010 -0.00017 0.00001 0.00001 0.00001 -0.00004 0.00006 -0.00005 0.00007 0.00004 -0.00007 -0.00033 0.00019 0.00011 0.00009 -0.00007 0.00002 0.00005 -0.00008 0.00004 0.00007 0.00000 -0.00009 0.00000 -0.00001 0.00001 0.00013 -0.00015 0.00001 -0.00006 0.00024 -0.00021 0.00003 -0.00013 0.00010 0.00004 0.00000 -0.00004 -0.00004 0.00003 0.00001 0.00002 -0.00002 0.00001 0.00007 -0.00012 0.00004 0.00306 0.00304 0.00288 0.00009 0.00003 0.00003 -0.00019 0.00374 0.00368 0.00375 0.00371 0.00365 0.00372 0.00368 0.00361 0.00368 0.00185 0.00174 0.00175 0.00185 0.00174 0.00176 0.00185 0.00174 0.00175 0.00214 0.00224 0.00216 0.00206 0.00216 0.00207 0.00216 0.00226 0.00217 0.00247 0.00254 0.00258 0.00254 0.00261 0.00265 0.00250 0.00257 0.00261 -0.00067 -0.00074 -0.00060 -0.00051 -0.00058 -0.00044 -0.00048 -0.00055 -0.00041 0.00347 0.00317 0.00341 0.00311 -0.00047 -0.00073 -0.00016 -0.00042 0.00031 0.00029 0.00002 0.00001 0.00020 0.00014 0.00043 0.00037 -0.00197 -0.00221 -0.00223 -0.00246 0.00008 0.00002 0.00009 0.00004 -0.00010 -0.00001 -0.00004 0.00005 -0.00003 -0.00013 0.00002 -0.00008 -0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00003 -0.00009 0.00000 0.00002 0.00004 0.00001 0.00003 0.00003 -0.00001 -0.00003 0.00006 -0.00007 0.00002 -0.00012 0.00002 -0.00002 0.00005 0.00006 0.00002 0.00001 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00002 -0.00001 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0.00270 0.00282 0.00284 0.00286 0.00294 0.00296 0.00298 0.00292 0.00293 0.00295 -0.00037 -0.00048 -0.00030 -0.00022 -0.00034 -0.00015 -0.00011 -0.00022 -0.00004 0.00432 0.00398 0.00429 0.00396 -0.00044 -0.00081 -0.00009 -0.00046 0.00025 0.00028 -0.00007 -0.00004 0.00016 0.00014 0.00049 0.00047 -0.00251 -0.00285 -0.00287 -0.00321 0.00016 0.00007 0.00014 0.00004 -0.00007 -0.00008 -0.00005 -0.00006 -0.00009 -0.00009 0.00000 0.00001 2.82794 2.62203 2.37039 2.65773 1.88021 2.36614 2.94326 2.93923 2.92782 2.10057 2.90231 2.09072 2.09102 2.91865 2.09555 2.09638 2.08980 2.09074 2.08919 2.08463 2.08119 2.08921 2.08899 2.09138 2.84202 2.69427 2.67349 2.68007 2.82131 2.66790 2.06840 2.66505 2.06586 2.67082 2.06943 2.06918 2.03565 1.89251 1.98446 1.95420 1.84569 1.92989 1.86577 1.87639 1.99105 1.89895 1.91506 1.89353 1.89217 1.86921 2.00207 1.88089 1.91417 1.90211 1.91313 1.84460 1.93268 1.94820 1.94244 1.87357 1.88511 1.87892 1.92376 1.88876 1.80141 1.95518 1.96238 1.92507 1.93652 1.95350 1.93721 1.87515 1.87962 1.87866 2.16996 1.93892 2.17146 2.16172 2.03694 2.08408 2.08502 2.11360 2.07969 2.10671 2.07055 2.10588 2.10554 2.07091 2.10658 2.09244 2.09160 2.09913 2.09153 2.09221 2.09933 2.11889 1.95253 2.21071 1.56207 -0.58149 -2.62177 -0.13675 3.08297 -0.00476 3.09048 -1.07471 3.09186 1.05205 1.12827 -0.98833 -3.02815 -3.11642 1.05016 -0.98965 -0.98915 -3.11085 1.17237 3.07830 0.95660 -1.04336 1.04083 -1.08087 -3.08083 2.99505 -1.20179 0.89796 -1.05574 1.03060 3.13035 0.97515 3.06149 -1.12194 3.02915 -1.14990 1.02969 -1.13442 0.96971 -3.13388 0.88983 2.99397 -1.10963 -3.04789 1.14081 -0.95862 -0.93781 -3.03230 1.15146 1.07323 -1.02126 -3.12069 -0.84715 2.26203 2.37264 -0.80136 3.06008 -0.18835 -0.04827 2.98648 -3.07359 0.05827 0.03711 -3.11421 0.02302 -3.13745 -3.01382 0.10889 2.77993 -0.41098 -0.46818 2.62409 -0.00003 3.13563 -3.13170 0.00396 0.01411 3.13892 -3.10821 0.01660 -0.02573 3.13272 3.12182 -0.00292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.046655 0.010982 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -4.977629e-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 R34 R35 R36 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 15 16 16 17 9 11 11 18 36 18 6 7 8 19 9 20 21 10 22 23 24 25 26 27 28 29 30 31 12 13 14 15 18 16 32 17 33 17 34 35 1.4965 1.3875 1.2543 1.4064 0.995 1.2521 1.5575 1.5554 1.5493 1.1116 1.5358 1.1063 1.1065 1.5444 1.1089 1.1093 1.1059 1.1064 1.1056 1.1031 1.1013 1.1056 1.1054 1.1067 1.5039 1.4257 1.4147 1.4182 1.4929 1.4118 1.0945 1.4103 1.0932 1.4133 1.0951 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 18 6 6 6 7 7 8 5 5 5 9 9 20 5 5 5 10 10 22 5 5 5 24 24 25 1 1 1 6 6 27 7 7 7 29 29 30 1 1 2 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 3 3 4 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 11 36 7 8 19 8 19 19 9 20 21 20 21 21 10 22 23 22 23 23 24 25 26 25 26 26 6 27 28 27 28 28 29 30 31 30 31 31 2 12 12 13 14 14 15 18 18 16 32 32 17 33 33 17 34 34 16 35 35 4 13 13 116.626 108.4327 113.7113 111.9646 105.7495 110.5722 106.8946 107.5105 114.0717 108.8017 109.7307 108.4881 108.4173 107.0987 114.7156 107.76 109.6843 108.9796 109.6107 105.6859 110.7363 111.6173 111.2969 107.3449 108.007 107.6593 110.2451 108.2088 103.2027 112.0175 112.4389 110.2989 110.9505 111.9329 110.992 107.4323 107.6938 107.6454 124.3302 111.0876 124.4187 123.8481 116.7181 119.4087 119.4664 121.0814 119.1748 120.7035 118.6421 120.652 120.6358 118.6534 120.7018 119.8905 119.8378 120.2709 119.8349 119.8757 120.2824 121.3992 111.8811 126.6598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 9 9 36 36 7 7 7 8 8 8 19 19 19 6 6 6 8 8 8 19 19 19 6 6 6 7 7 7 19 19 19 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 2 2 11 11 14 14 11 11 13 13 12 12 18 18 12 12 15 15 12 12 32 32 13 13 33 33 14 14 34 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 11 11 18 18 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 17 17 17 6 27 28 2 12 4 13 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 24 25 26 24 25 26 24 25 26 1 27 28 1 27 28 1 27 28 29 30 31 29 30 31 29 30 31 13 14 13 14 15 18 15 18 16 32 16 32 17 33 17 33 3 4 3 4 17 34 17 34 16 35 16 35 15 35 15 89.2839 -33.5336 -150.4245 -7.8485 176.6291 -0.2772 177.0857 -61.8294 176.9066 60.0298 64.3957 -56.8684 -173.7451 -178.8077 59.9283 -56.9485 -56.8057 -178.3642 67.0474 176.2392 54.6806 -59.9077 59.5043 -62.0543 -176.6427 171.4493 -69.0182 51.2933 -60.6346 58.8978 179.2093 55.7186 175.2511 -64.4374 173.3959 -66.0466 58.8333 -65.1664 55.3912 -179.7289 50.8161 171.3736 -63.7465 -174.61 65.391 -54.9079 -53.7195 -173.7185 65.9826 61.4978 -58.5012 -178.8001 -48.786 129.3764 135.6964 -46.1412 175.3552 -10.745 -2.7607 171.1392 -176.1181 3.323 2.1301 -178.4288 1.3098 -179.7712 -172.7072 6.2118 159.4222 -23.3839 -26.6604 150.5334 -0.0112 179.6546 -179.441 0.2248 0.8124 179.851 -178.0843 0.9543 -1.4687 179.4967 178.867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 232.1473999999999 AuxInfo=1/0/N:10,8,7,17,16,15,14,6,9,5,13,12,18,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s1s2;s11;s12;s12;s13;s14;s15s16;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.270191 0.000000 4.071278 5.197677 0.000000 3.056148 3.575228 2.235310 0.000000 3.822681 4.459300 7.634002 6.299080 0.000000 2.439019 3.140795 6.445093 5.186356 1.541725 0.000000 4.346450 5.565916 7.738130 6.697906 1.543522 2.566752 0.000000 4.448727 4.616481 8.003368 6.345039 1.533618 2.538698 2.523801 0.000000 1.467766 2.740521 5.114881 3.783763 2.558991 1.522309 3.119490 3.049627 0.000000 4.729638 6.189828 8.049479 7.364504 2.556302 3.134305 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9.291771 6.936268 9.704571 4.659318 3.445305 3.931216 2.175057 3.437660 1.095095 2.181091 5.416110 9.024347 6.713428 7.065441 10.742756 9.738279 10.355194 9.337390 8.819774 7.195065 7.644540 10.615165 8.845628 9.853157 2.514700 4.348827 0.000000 6.066977 6.225660 4.811133 5.778422 9.752075 8.201358 10.404422 10.395548 7.555575 10.231933 5.432968 3.933425 3.446966 3.439573 2.173981 2.181099 1.094957 4.681200 10.196076 7.986851 7.941955 11.494115 10.223883 11.490699 10.251662 10.140463 7.895634 7.964615 10.968537 9.233831 10.559750 4.351301 2.513919 2.517510 0.000000 4.504036 5.915414 0.994960 2.376619 7.848117 6.750749 7.747623 8.374404 5.398791 7.718882 4.888914 4.467644 3.257059 5.696156 3.737661 5.980177 5.147504 1.962837 8.744749 7.240048 6.725111 8.745270 7.035165 9.334162 7.761240 8.675307 5.657407 5.019134 8.017017 6.813483 8.567120 6.619038 3.313249 7.056622 5.769665 0.000000 0.7183027 0.1944705 0.1756332 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9084 LenP2D= 28962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.37D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 211 211 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.676547442265 -843.628295918756 0.048251523509 -843.935190835690 -0.306894916934 -843.968266695695 -0.033075860005 -844.110912371877 -0.142645676182 -844.114932092530 -0.004019720653 -844.115532454296 -0.000600361766 -844.115689024248 -0.000156569952 -844.115701194768 -0.000012170520 -844.115896301731 -0.000195106963 -844.115896067917 0.000000233814 -844.115896662613 -0.000000594696 -844.115896783395 -0.000000120782 -844.115896820482 -0.000000037087 -844.115896823119 -0.000000002637 -844.115896823186 -0.000000000068 -844.115896823206 -0.000000000019 -844.115896823199 0.000000000006 -844.115896823 18 8.409109989390e+02 -4.586772598303e+03 1.594085930250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.68467737e-01 -6.58182962e-01 8.34353058e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007833776 -0.017814356 0.006391592 0.018822694 0.061534099 -0.028723767 -0.016006587 -0.025466700 0.007972761 0.048630620 0.027629938 -0.046468303 0.005272218 0.004064010 0.001794519 0.002346469 0.008227534 0.006681719 0.004436957 0.000198691 -0.000974950 0.001031005 0.005380561 -0.001947334 -0.000284732 -0.007064182 -0.000919502 -0.000770816 -0.005374764 0.003097202 -0.022004951 -0.046282713 0.021424570 0.007185024 0.008985310 -0.003883607 0.003152739 -0.004794279 -0.004401977 0.002413643 0.007762889 0.002657204 -0.008126976 -0.008053185 -0.001757196 -0.002551042 0.007851360 0.008884474 -0.010558061 -0.003171394 0.002285916 -0.032720001 -0.014922539 0.033987888 -0.002012465 -0.004347539 -0.003428407 0.001038884 -0.003007111 -0.001603244 -0.000953877 -0.002121993 -0.001903807 0.000381177 0.001051858 -0.000034803 -0.000165614 -0.000331859 -0.000924034 0.006890496 -0.000487786 0.000118241 -0.002213200 -0.005707799 -0.004359581 -0.002526275 0.005685428 -0.001409226 0.001836776 0.000068395 0.000074265 0.005399981 0.003699622 -0.002562823 0.002037554 -0.006009567 0.001746421 -0.005230886 -0.000359177 0.001834535 0.003548198 0.005048634 0.003136073 0.001572628 0.000884577 0.000067429 0.001024618 0.000525724 -0.000270230 -0.001024434 0.001541264 0.002263409 -0.002931036 -0.000294794 0.000849243 0.000893048 0.005471840 0.000305328 0.061534099 0.013122472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -844.130464957647 -844.130569155755 -0.000104198108 -844.130567239724 0.000001916031 -844.130603378269 -0.000036138545 -844.130603237745 0.000000140524 -844.130603620063 -0.000000382318 -844.130603742811 -0.000000122748 -844.130603782799 -0.000000039988 -844.130603784911 -0.000000002112 -844.130603785029 -0.000000000118 -844.130603785075 -0.000000000045 -844.130603785048 0.000000000026 -844.130603785 12 8.400093943943e+02 -4.555437319620e+03 1.579046070425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814946 -18.800733 -18.770583 -18.757977 -10.044633 -10.029805 -9.946420 -9.945852 -9.944638 -9.930400 -9.929309 -9.928664 -9.928436 -9.902755 -9.891346 -9.890286 -9.881552 -9.878581 -1.020893 -1.003744 -0.939985 -0.926894 -0.805453 -0.739101 -0.719004 -0.710998 -0.677447 -0.649920 -0.620898 -0.597482 -0.570305 -0.559277 -0.553797 -0.512407 -0.492562 -0.481812 -0.463075 -0.435549 -0.429057 -0.422039 -0.415932 -0.404533 -0.400197 -0.397996 -0.391747 -0.387770 -0.373689 -0.366591 -0.360827 -0.352409 -0.344001 -0.337861 -0.332282 -0.328064 -0.325050 -0.312640 -0.301983 -0.293627 -0.282137 -0.278638 -0.274775 -0.271367 -0.253882 -0.250968 -0.244603 -0.235838 -0.223579 -0.101137 -0.070342 -0.026843 -0.011386 0.034845 0.050185 0.080749 0.086834 0.090493 0.094308 0.107300 0.115421 0.122184 0.126498 0.134318 0.137494 0.143924 0.150315 0.151160 0.155797 0.162009 0.163574 0.171023 0.176783 0.180831 0.193283 0.194152 0.196397 0.201531 0.211165 0.219769 0.222570 0.228557 0.237921 0.250033 0.251433 0.256820 0.261906 0.267271 0.274233 0.283273 0.288366 0.291406 0.307736 0.317091 0.322262 0.323710 0.332671 0.339666 0.352149 0.354377 0.357025 0.362330 0.363130 0.370239 0.379292 0.389993 0.391965 0.404736 0.411100 0.413964 0.423493 0.426807 0.438530 0.439757 0.448894 0.458271 0.471374 0.481136 0.488886 0.494509 0.504362 0.523862 0.536538 0.547542 0.568366 0.579834 0.589078 0.608911 0.613303 0.623474 0.638794 0.656452 0.669866 0.698670 0.710748 0.733735 0.747543 0.758281 0.788452 0.812014 0.830690 0.842590 0.865455 0.876991 0.901332 0.917049 0.925436 0.942146 0.950684 0.966781 0.972195 0.990525 0.997402 1.003104 1.015230 1.039528 1.052762 1.062334 1.087019 1.091227 1.106468 1.112514 1.131730 1.148437 1.168096 1.170296 1.197639 1.214971 1.233932 1.264634 1.286853 1.301391 1.311812 1.361036 1.418780 1.454310 1.579040 1.669650 1.709059 1.794503 22.254874 22.468450 22.474231 22.527555 22.547137 22.558495 22.582175 22.611884 22.651681 22.658633 22.662827 22.679454 22.682097 22.763631 41.449626 41.513116 41.530672 41.576359 29.116207 29.115498 29.116828 29.116949 15.956427 15.955658 15.953470 15.958778 15.952890 15.955664 15.954259 15.955695 15.954332 15.960046 15.957065 15.958666 15.957605 15.957020 2.501968 2.489237 2.852137 2.814527 1.530406 1.359027 1.632802 1.640917 1.537685 1.431693 1.709999 1.587011 1.498960 1.496885 1.527154 1.596483 1.361915 1.425029 1.569743 1.382675 1.431654 1.475222 2.005910 1.334541 1.516162 1.350398 1.795568 1.476134 1.249038 1.265383 1.120636 1.821988 1.186412 1.630177 1.509728 1.412351 1.213794 1.415027 1.261248 1.643261 1.904518 1.738922 1.444684 1.336548 1.595088 1.309658 2.034680 2.398292 2.328366 1.852485 1.679184 2.136032 1.959637 1.606152 1.983139 1.132245 1.496957 1.378425 1.334729 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13241 0.85927 0.95112 0.90083 1.01746 1.17199 1.22501 0.22162 0.33313 0.44297 1.13254 0.85914 0.97563 0.86470 1.27416 1.07391 1.02548 0.40393 0.27920 0.34748 1.13237 0.85938 0.95296 0.89519 1.22984 1.00734 1.20664 0.47290 0.24039 0.43772 1.13254 0.85913 0.97619 0.86603 1.03612 1.28628 1.04954 0.29057 0.45006 0.28776 1.17437 0.81416 0.72358 0.56409 0.84922 0.86519 0.88311 0.04718 0.03784 0.05420 1.17428 0.81421 0.72437 0.63981 0.86368 0.91780 0.88527 0.06573 0.18240 0.14895 1.17432 0.81427 0.72399 0.62051 0.90715 0.86360 0.87828 0.18352 0.08680 0.12498 1.17426 0.81432 0.72388 0.70604 0.91479 0.90735 0.88112 0.22616 0.21943 0.16040 1.17443 0.81414 0.74865 0.63125 0.66771 0.97279 0.93698 0.02796 0.20597 0.14172 1.17425 0.81437 0.72403 0.68974 0.91723 0.90450 0.88085 0.23321 0.20551 0.16294 1.17459 0.81380 0.80177 0.27363 0.89104 0.80672 0.75525 0.07697 0.08999 0.15903 1.17435 0.81378 0.75522 0.47572 0.88643 0.89967 0.81525 -0.05489 -0.11427 0.13466 1.17433 0.81386 0.75362 0.47318 0.90955 0.87318 0.82788 -0.07958 -0.03424 0.13198 1.17440 0.81399 0.75557 0.56020 0.90475 0.91250 0.79139 0.10108 0.16862 0.19082 1.17440 0.81400 0.75658 0.55738 0.89741 0.92431 0.78343 0.08855 0.14872 0.17646 1.17443 0.81413 0.75916 0.52517 0.89654 0.90979 0.79244 0.03386 0.10016 0.21229 1.17442 0.81414 0.75732 0.52623 0.92042 0.88989 0.79365 0.15922 -0.00433 0.18715 1.17463 0.81380 0.80454 0.26176 0.78584 0.82330 0.82928 0.14719 0.10825 0.14458 0.51657 0.28588 0.51257 0.25713 0.51377 0.26804 0.51430 0.28737 0.51505 0.28780 0.51118 0.27806 0.51151 0.27820 0.51038 0.26652 0.51176 0.24264 0.51725 0.24682 0.51079 0.27308 0.51239 0.26669 0.51043 0.27795 0.51205 0.22140 0.51129 0.21377 0.51461 0.24576 0.51463 0.24644 0.47254 0.14333 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255816 -0.236178 -0.434710 -0.234232 -0.012948 -0.416496 -0.377424 -0.727751 -0.321592 -0.706636 0.157207 0.214091 0.156244 -0.373314 -0.321231 -0.217969 -0.218116 0.106830 0.197556 0.230300 0.218185 0.198329 0.197152 0.210755 0.210293 0.223092 0.245605 0.235931 0.216128 0.220918 0.211619 0.266550 0.274941 0.239631 0.238922 0.384135 0.00000 -3.57944243e-01 -5.57913786e-01 8.48306697e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9098 -1.4181 2.1562 2.7364 -85.8944 -102.3757 -111.0908 -1.2961 -2.4279 9.9493 13.8926 -2.5887 -11.3038 -1.2961 -2.4279 9.9493 -107.5174 -58.4872 6.9723 -43.7815 -0.7663 21.2962 -26.2558 -12.0256 -2.2451 -18.3051 -6186.1649 -1154.5085 -761.0191 3.0718 -204.2588 31.8664 50.0092 -95.2198 -63.5686 -1276.6956 -1207.2645 -307.0063 45.7287 -17.4130 14.8601 0 -844.1306038 4.558E-9 9.002E-6 10.3287888,-1.9246604,-8.4041283,-0.9636356,-1.8051163,7.3970613 C01 [X(C14H18O4)] -0.3579442 -0.5579138 0.8483067 @ 0.000005596 -0.000003712 0.000010758 -0.000002279 0.000016160 -0.000008891 -0.000015027 -0.000007742 0.000015125 0.000009879 0.000007270 -0.000002979 0.000014047 0.000021501 -0.000012332 0.000003550 -0.000007086 0.000003598 0.000011055 -0.000018949 0.000011191 -0.000000384 -0.000015953 0.000014512 -0.000023443 -0.000004515 0.000006060 -0.000001236 -0.000001289 -0.000009617 0.000025694 -0.000014696 -0.000023373 -0.000025527 0.000022659 0.000022206 -0.000013080 0.000003651 0.000001177 0.000007093 -0.000004539 -0.000009629 0.000005783 0.000005274 -0.000004746 0.000001898 0.000010131 -0.000005869 0.000002748 0.000002479 -0.000001895 0.000010058 -0.000004944 -0.000000920 -0.000004676 0.000000006 -0.000002605 -0.000004656 -0.000000769 -0.000005662 0.000004988 -0.000002252 0.000000318 -0.000004367 -0.000008105 0.000003058 -0.000006218 0.000000392 -0.000002837 0.000007123 -0.000009529 -0.000002458 -0.000002939 -0.000001955 -0.000001822 0.000000958 0.000000288 0.000000308 0.000005943 -0.000006942 -0.000005735 0.000000855 0.000000679 -0.000003792 0.000002551 -0.000000610 0.000007248 -0.000007341 -0.000000914 0.000005759 -0.000003287 0.000007383 0.000012354 0.000002895 0.000003764 -0.000003271 -0.000003392 0.000002266 0.000001710 -0.000000109 0.000004392 -0.000002569 -0.000002692 0.000008786 -0.000004737 -0.000002062 -0.000002579 0.000000358 232.1473999999999 AuxInfo=1/0/N:10,8,7,17,16,15,14,6,9,5,13,12,18,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s1s2;s11;s12;s12;s13;s14;s15s16;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000184689 EM64L-G09RevD.01 11-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:10,8,7,17,16,15,14,6,9,5,13,12,18,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s1s2;s11;s12;s12;s13;s14;s15s16;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26289.inp" -scrdir="/scratch/" chk=000184689-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 000184689 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000301 0.000079 0.081355 0.028782 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.466552e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1292.2512580596 216 504 216 67 67 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,8,7,17,16,15,14,6,9,5,13,12,18,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s1s2;s11;s12;s12;s13;s14;s15s16;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.337014 0.000000 4.105350 5.454183 0.000000 2.853688 3.740798 2.319622 0.000000 3.897572 4.587036 7.712045 6.215655 0.000000 2.487787 3.353583 6.476015 5.100064 1.557506 0.000000 4.476364 5.689785 7.761175 6.457297 1.555416 2.606436 0.000000 4.543107 4.599647 8.306545 6.475007 1.549345 2.575164 2.552134 0.000000 1.496521 2.786705 5.219559 3.647104 2.595385 1.535847 3.162560 3.150588 0.000000 4.726062 6.349752 7.679926 6.813359 2.610259 3.131436 1.544444 3.958788 3.764205 0.000000 1.387519 1.254340 4.358905 2.946476 4.681647 3.254499 5.547436 5.035363 2.454785 5.950620 0.000000 2.385079 2.442896 3.709078 3.017976 6.047920 4.545406 6.821352 6.519692 3.776662 7.003162 1.503929 0.000000 2.980400 3.642632 2.402417 2.455355 6.873135 5.415205 7.388751 7.410876 4.410541 7.444513 2.585170 1.425727 0.000000 3.509144 2.995387 4.846160 4.391079 6.773567 5.252640 7.722280 7.245961 4.813252 7.857674 2.485250 1.414733 2.452556 0.000000 4.303667 4.847738 2.771908 3.647467 8.166852 6.669969 8.673302 8.771331 5.771445 8.593168 3.863559 2.456302 1.418240 2.818689 0.000000 4.688082 4.382647 5.037750 5.148183 8.085730 6.542575 8.960919 8.632317 6.085536 8.957608 3.799740 2.456478 2.836180 1.411798 2.443285 0.000000 5.005516 5.148854 4.177184 4.850707 8.702481 7.155909 9.381318 9.312504 6.486746 9.282113 4.338526 2.838496 2.457380 2.445289 1.410276 1.413339 0.000000 3.004691 4.076457 1.406378 1.252129 6.743133 5.457875 7.007853 7.211741 4.169437 7.128019 3.043483 2.541481 1.492902 3.824417 2.510861 4.322172 3.809931 0.000000 4.628994 5.189698 8.536529 7.151762 1.111582 2.145064 2.158670 2.161585 3.505614 2.820761 5.330429 6.628557 7.548949 7.175825 8.771691 8.457056 9.174822 7.574969 0.000000 2.759822 2.838752 6.863298 5.408561 2.181859 1.106337 3.543000 2.781083 2.158806 4.122964 3.046168 4.339195 5.439036 4.801211 6.643544 6.137072 6.941172 5.720460 2.455253 0.000000 2.643242 3.952915 6.382165 5.384035 2.194047 1.106516 2.857776 3.525310 2.158016 2.791520 3.573117 4.604190 5.379041 5.236912 6.509623 6.399247 6.953161 5.518492 2.449341 1.779950 0.000000 5.536120 6.564974 8.808368 7.434633 2.168246 3.536941 1.108926 2.718897 4.162467 2.174639 6.542871 7.865556 8.464374 8.739677 9.764491 10.005368 10.464258 8.053525 2.471351 4.337284 3.843453 0.000000 4.237997 5.545820 7.162194 5.782755 2.193715 2.914262 1.109346 2.791770 2.893852 2.183124 5.347200 6.611293 7.030693 7.663789 8.353397 8.892707 9.194170 6.450958 3.084225 3.906449 3.302897 1.767925 0.000000 5.613368 5.681157 9.316225 7.489830 2.199246 3.532484 2.810788 1.105859 4.190161 4.240645 6.140962 7.623515 8.502982 8.331946 9.865064 9.717739 10.410002 8.259766 2.476997 3.756957 4.360935 2.516504 3.160317 0.000000 4.348649 4.439809 7.791957 5.837398 2.210780 2.920524 2.810440 1.106376 2.921174 4.284038 4.845026 6.333230 7.091760 7.213643 8.493682 8.593552 9.160124 6.710789 3.099254 3.254476 3.933253 3.059705 2.593712 1.782273 0.000000 4.617064 4.146730 8.514598 6.615875 2.206123 2.775784 3.523996 1.105560 3.424773 4.800690 4.812873 6.287503 7.332896 6.845031 8.657622 8.248669 9.061064 7.312056 2.542678 2.525259 3.775552 3.748698 3.805898 1.789155 1.785621 0.000000 2.118540 2.473449 5.547707 3.604907 2.927080 2.201374 3.630639 2.900476 1.103135 4.552162 2.556641 3.995030 4.686005 5.025473 6.092419 6.355428 6.806558 4.372848 3.899459 2.493778 3.091346 4.468522 3.231714 3.956335 2.411344 3.037048 0.000000 2.050693 3.773916 5.000294 3.612632 2.876798 2.205218 2.857011 3.552627 1.101321 3.314692 3.258509 4.387602 4.714395 5.556756 6.049300 6.726548 6.932406 4.175563 3.858037 3.097685 2.551405 3.879759 2.320733 4.453753 3.182557 4.101232 1.809077 0.000000 5.547830 7.292591 8.085388 7.344397 3.560290 4.169728 2.197414 4.744238 4.599753 1.105562 6.836655 7.842196 8.141881 8.772793 9.266425 9.828810 10.045178 7.679955 3.798355 5.193987 3.847008 2.485191 2.544407 4.881365 4.948241 5.684415 5.343334 3.952201 0.000000 3.973401 5.846084 6.717165 6.050052 2.939583 2.876552 2.209661 4.364094 3.294625 1.105404 5.265539 6.170155 6.515521 7.047235 7.604930 8.070035 8.311515 6.231698 3.279708 3.899063 2.300532 3.108345 2.539897 4.876634 4.582746 5.092726 4.247835 2.797852 1.782250 0.000000 5.279426 6.742035 8.436586 7.621385 2.846039 3.419314 2.198793 4.260528 4.399076 1.106692 6.406500 7.430925 7.992203 8.121729 9.082227 9.202308 9.633195 7.850500 2.606750 4.228626 2.929302 2.565622 3.109605 4.441144 4.825064 4.974019 5.202064 4.160849 1.786270 1.785592 0.000000 3.754908 2.744878 5.817017 5.077439 6.475397 5.019698 7.595199 6.864659 4.836154 7.821472 2.644235 2.164256 3.437651 1.094547 3.913168 2.183311 3.441898 4.697679 6.764178 4.364574 5.080179 8.549980 7.651090 7.916572 6.951385 6.329852 4.979254 5.727187 8.809949 7.116449 7.980663 0.000000 5.013827 5.770383 2.400723 3.887923 8.885484 7.433353 9.243947 9.514309 6.435406 9.098430 4.745299 3.439807 2.166420 3.911674 1.093201 3.439116 2.181346 2.695011 9.540943 7.518658 7.241453 10.337091 8.843234 10.593945 9.165766 9.484970 6.770431 6.555695 9.672686 8.079072 9.653000 5.006070 0.000000 5.597824 5.074351 6.105360 6.219856 8.756566 7.232693 9.723113 9.291771 6.936268 9.704571 4.659318 3.445305 3.931216 2.175057 3.437660 1.095095 2.181091 5.416110 9.024347 6.713429 7.065442 10.742756 9.738279 10.355194 9.337389 8.819774 7.195065 7.644540 10.615165 8.845627 9.853156 2.514700 4.348827 0.000000 6.066977 6.225661 4.811134 5.778423 9.752075 8.201358 10.404422 10.395548 7.555575 10.231933 5.432968 3.933424 3.446966 3.439573 2.173981 2.181099 1.094957 4.681200 10.196076 7.986851 7.941956 11.494115 10.223883 11.490699 10.251661 10.140464 7.895634 7.964616 10.968538 9.233831 10.559750 4.351302 2.513919 2.517510 0.000000 4.504036 5.915414 0.994961 2.376619 7.848117 6.750749 7.747623 8.374404 5.398791 7.718881 4.888914 4.467644 3.257059 5.696156 3.737662 5.980177 5.147504 1.962838 8.744750 7.240048 6.725111 8.745270 7.035165 9.334162 7.761240 8.675308 5.657407 5.019134 8.017018 6.813483 8.567121 6.619039 3.313249 7.056623 5.769665 0.000000 C14H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:10,8,7,17,16,15,14,6,9,5,13,12,18,11,3,4,2,1/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:36OO1OO1CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s7;s1s2;s11;s12;s12;s13;s14;s15s16;s3s4s13;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s10;s10;s10;s14;s15;s16;s17;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7183028 0.1944705 0.1756332 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= 10440 NPrTT= 53082 LenC2= 9084 LenP2D= 28962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.37D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 211 211 211 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -843.698380220113 -843.567319101076 0.131061119037 -843.906569651434 -0.339250550358 -844.002423467538 -0.095853816104 -844.122207074314 -0.119783606776 -844.129345615611 -0.007138541297 -844.130085696560 -0.000740080949 -844.130289850182 -0.000204153622 -844.130319151646 -0.000029301465 -844.130324151402 -0.000004999756 -844.130512403494 -0.000188252092 -844.130512705615 -0.000000302120 -844.130512698012 0.000000007603 -844.130512778514 -0.000000080503 -844.130512786556 -0.000000008042 -844.130512787775 -0.000000001219 -844.130512787868 -0.000000000094 -844.130512787854 0.000000000015 -844.130512788 18 8.400098717593e+02 -4.555437857728e+03 1.579046215121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 402653184 MDV= 127856877 LenX= 127856877 LenY= 127809780 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 3.04D+02 7.53D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 1.16D+02 1.69D+00. 108 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 4.66D-01 9.26D-02. 108 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 2.08D-04 1.12D-03. 64 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 3.21D-08 1.73D-05. 8 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 5.13D-12 1.79D-07. 2 vectors produced by pass 6 Test12= 9.98D-15 1.00D-09 XBig12= 1.28D-15 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 506 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.211 -6.978 170.105 26.528 -4.000 120.656 319.703 -3.220 331.251 75.399 -1.795 222.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2208.400S 2017-10-11T15:54:05.000+02:00 -18.81495 -18.80074 -18.77059 -18.75798 -10.04464 -10.02980 -9.94641 -9.94585 -9.94463 -9.93040 -9.92931 -9.92866 -9.92843 -9.90274 -9.89133 -9.89027 -9.88155 -9.87858 -1.02089 -1.00374 -0.93999 -0.92689 -0.80545 -0.73909 -0.71900 -0.71100 -0.67745 -0.64992 -0.62090 -0.59747 -0.57030 -0.55928 -0.55380 -0.51241 -0.49256 -0.48181 -0.46308 -0.43554 -0.42905 -0.42203 -0.41593 -0.40453 -0.40019 -0.39800 -0.39175 -0.38777 -0.37369 -0.36659 -0.36083 -0.35241 -0.34400 -0.33786 -0.33228 -0.32806 -0.32505 -0.31264 -0.30199 -0.29363 -0.28214 -0.27864 -0.27478 -0.27137 -0.25388 -0.25097 -0.24460 -0.23584 -0.22358 -0.10114 -0.07034 -0.02684 -0.01139 0.03485 0.05021 0.08075 0.08684 0.09050 0.09431 0.10730 0.11543 0.12218 0.12650 0.13433 0.13750 0.14393 0.15032 0.15116 0.15580 0.16199 0.16357 0.17103 0.17680 0.18084 0.19329 0.19415 0.19641 0.20152 0.21118 0.21977 0.22257 0.22856 0.23792 0.25002 0.25143 0.25679 0.26191 0.26727 0.27423 0.28329 0.28836 0.29142 0.30775 0.31711 0.32233 0.32372 0.33270 0.33966 0.35217 0.35440 0.35703 0.36233 0.36313 0.37025 0.37934 0.39000 0.39198 0.40474 0.41111 0.41398 0.42350 0.42682 0.43854 0.43979 0.44889 0.45830 0.47140 0.48112 0.48888 0.49455 0.50438 0.52385 0.53662 0.54753 0.56839 0.57985 0.58910 0.60891 0.61331 0.62352 0.63881 0.65643 0.66987 0.69870 0.71079 0.73373 0.74754 0.75828 0.78849 0.81203 0.83070 0.84260 0.86545 0.87702 0.90132 0.91705 0.92543 0.94214 0.95069 0.96680 0.97218 0.99051 0.99739 1.00310 1.01522 1.03953 1.05277 1.06235 1.08701 1.09124 1.10647 1.11254 1.13173 1.14845 1.16808 1.17030 1.19764 1.21497 1.23393 1.26465 1.28686 1.30139 1.31181 1.36101 1.41879 1.45432 1.57903 1.66965 1.70907 1.79452 22.25488 22.46845 22.47424 22.52755 22.54714 22.55850 22.58218 22.61188 22.65169 22.65864 22.66283 22.67947 22.68210 22.76364 41.44962 41.51311 41.53067 41.57636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.255856 -0.236170 -0.434686 -0.234204 -0.012835 -0.415901 -0.377533 -0.727861 -0.321562 -0.706515 0.157136 0.214029 0.156259 -0.373260 -0.321110 -0.217967 -0.218149 0.106772 0.197494 0.230254 0.217952 0.198335 0.197159 0.210751 0.210304 0.223119 0.245550 0.235839 0.216112 0.220842 0.211574 0.266543 0.274903 0.239617 0.238926 0.384139 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O C C C C C C C C C C C C C C -0.255856 -0.236170 -0.050547 -0.234204 0.184659 0.032305 0.017962 -0.083687 0.159827 -0.057988 0.157136 0.214029 0.156259 -0.106717 -0.046207 0.021650 0.020777 0.106772 0.00000 3.25822048e-01 3.18498322e-01 9.75579379e-01 2.02211171e+02 -6.97787345e+00 1.70105205e+02 2.65275598e+01 -3.99969121e+00 1.20655880e+02 -39.9231 -5.2969 -0.0008 -0.0007 0.0003 2.8690 10.6584 18.4708 31.5136 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -33.6388 17.7688 31.4527 38.8384 56.2902 76.4269 107.0235 125.5330 131.8753 152.2123 180.1459 205.2804 225.6747 229.0398 246.8211 278.5816 297.5364 343.4854 353.0444 383.3284 401.0723 412.0305 434.8584 507.5891 529.6146 567.2231 592.6355 599.8484 652.0545 678.2413 706.1665 730.0777 757.5696 767.5376 777.3269 790.7170 791.8279 812.0539 897.2317 909.5706 909.7896 956.9006 976.6752 981.0669 997.8325 1000.3191 1005.7440 1024.3688 1034.7183 1050.4392 1070.4775 1111.0082 1132.3418 1147.7405 1162.8359 1178.1622 1182.5962 1231.3887 1239.3726 1247.1533 1279.8470 1280.7881 1299.5427 1303.6038 1313.8745 1343.1514 1346.0003 1376.4754 1382.4014 1388.4834 1390.0869 1429.7389 1454.2983 1470.0567 1472.9271 1475.7504 1478.3510 1479.3111 1485.4613 1488.9419 1579.4373 1603.6991 1619.5513 1646.7905 2952.6516 2968.1562 2973.4047 2974.6000 2997.8520 3014.8014 3035.1491 3048.9904 3065.7177 3069.1339 3071.3435 3072.7491 3111.6290 3139.0133 3153.8036 3168.1294 3181.4059 3525.7937 3.4367 4.5775 4.6582 5.5072 3.9309 5.9131 5.1732 2.4850 2.4577 5.2256 2.7096 1.1453 1.7781 2.4262 2.1950 4.5355 4.8344 2.4932 7.8461 5.6169 3.6849 3.4267 2.7373 3.2189 4.8382 3.4275 1.7133 2.4684 5.2942 4.9131 3.7567 3.4563 1.8592 1.5441 2.9362 1.6734 2.5617 1.9201 2.2170 2.1447 2.3087 1.2426 1.4201 1.5012 2.0106 3.9246 1.3895 1.7425 3.0909 3.0322 3.4775 1.8346 1.9899 2.1182 1.7512 1.0686 2.0933 1.2204 2.7758 1.3099 1.4922 1.3436 1.1850 1.3088 2.5454 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