Gaussian 09 GINC-KIMIK2075 CBGUSER 000254343 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 312.1889999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,18,19,15,16,17,9,12,10,11,7,14,13,8,6,4,5,2,3,1/E:(2,3)(8,9)(13,14)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s2s7;s3s7;s1s9;s4s8;s6s9s13;s10;s11;s5s15s16;s9;s12;s18;s19s20;s2;s3;s5;s15;s16;s18;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30779.inp" -scrdir="/scratch/" chk=000254343.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 000254343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 12 12 12 12 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 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 16 16 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 8 12 10 22 11 23 13 31 17 24 14 8 10 11 13 12 14 18 15 16 19 14 17 25 17 26 20 27 21 28 21 29 30 32 33 34 35 36 37 38 39 40 1.4074 1.382 1.3616 1.4475 1.362 1.4477 1.368 1.0006 1.3645 1.4523 1.2076 1.4487 1.4259 1.421 1.3584 1.4019 1.4789 1.4121 1.4008 1.4062 1.4095 1.497 1.4032 1.0883 1.3982 1.0847 1.3881 1.0952 1.388 1.0882 1.41 1.0889 1.0919 1.0941 1.0994 1.0951 1.0953 1.0942 1.0991 1.0939 1.0939 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 10 11 13 17 8 8 10 1 1 7 12 12 14 2 2 7 3 3 7 1 1 9 4 4 8 6 6 9 10 10 17 11 11 17 5 5 15 9 9 20 12 12 21 18 18 21 19 19 20 2 2 2 32 32 33 3 3 3 35 35 36 5 5 5 38 38 39 1 2 3 4 5 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 23 31 24 10 11 11 7 13 13 14 18 18 7 15 15 7 16 16 9 19 19 8 14 14 9 13 13 17 25 25 17 26 26 15 16 16 20 27 27 21 28 28 21 29 29 20 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.1033 122.3068 122.3504 110.7438 118.2056 121.8921 122.0026 116.103 110.5163 121.6767 127.807 121.4812 117.9555 120.5633 128.0003 109.6593 122.3162 128.0614 109.2777 122.639 123.1445 114.3453 122.5102 123.6718 112.4821 123.846 124.1655 124.0867 111.7478 118.786 120.4661 120.7441 118.4497 118.7407 122.8054 113.207 125.2265 121.5657 120.3946 118.3574 121.248 117.996 119.782 122.2221 120.3383 120.2044 119.4573 120.8054 119.7996 119.3949 109.7852 101.1958 110.911 110.7486 112.7691 110.8459 110.8341 109.8003 101.2599 112.7313 110.8575 110.7827 110.2019 110.1905 101.6103 112.019 111.179 111.1742 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 12 12 8 8 22 22 10 10 10 23 23 11 11 11 31 31 24 24 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 14 14 18 18 12 12 18 18 12 12 14 14 2 2 7 7 3 3 7 7 1 1 9 9 4 4 8 8 10 10 25 25 11 11 26 26 9 9 27 27 12 12 28 28 18 18 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 8 8 12 12 10 10 22 22 22 11 11 23 23 23 13 13 17 17 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 7 13 9 19 7 15 32 33 34 7 16 35 36 37 8 14 15 16 38 39 40 1 13 1 13 2 15 2 15 3 16 3 16 4 14 4 14 1 19 1 19 6 13 6 13 20 27 20 27 17 25 17 25 17 26 17 26 21 28 21 28 6 9 6 9 5 16 5 16 5 15 5 15 21 29 21 29 20 30 20 30 19 30 19 30 179.906 -0.1123 0.1875 -179.8419 7.7059 -174.0701 -73.1012 169.834 52.1909 -6.664 175.022 -52.9558 72.244 -170.6138 -0.8979 179.1975 179.6294 -0.0483 61.9858 -62.1365 179.9299 -89.8727 90.147 89.5587 -90.4216 1.6831 -176.3378 -177.78 4.1992 -1.8008 176.3092 177.6616 -4.2284 179.9983 -0.1079 -0.0235 179.8703 -0.0425 179.9893 179.9784 0.0102 179.8059 -0.1571 -0.2156 179.8214 -0.0092 179.9889 -179.9885 0.0097 179.7064 0.4111 -1.9496 178.7551 -179.5833 -0.3087 1.9931 -178.7323 -179.9815 0.0547 -0.0107 -179.9745 0.1748 -179.8622 -179.7296 0.2335 179.7747 -0.5343 -0.932 178.7589 -179.8286 0.519 0.9281 -178.7243 0.0091 179.994 -179.989 -0.0041 0.0102 -179.9806 179.973 -0.0178 -0.0097 179.9812 -179.9947 -0.0038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15576 NPrTT= 80752 LenC2= 13466 LenP2D= 42745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.70D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00301 0.00978 0.01060 0.01078 0.01255 0.01550 0.01649 0.01659 0.01769 0.01894 0.01920 0.01975 0.01997 0.02008 0.02034 0.02050 0.02054 0.02070 0.02085 0.02090 0.02098 0.02101 0.02105 0.02122 0.02132 0.02168 0.02170 0.02218 0.02544 0.03732 0.04152 0.09916 0.09939 0.09991 0.10600 0.10669 0.10694 0.15195 0.15877 0.15940 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16009 0.16017 0.16038 0.16070 0.16087 0.16894 0.20879 0.22003 0.22598 0.22975 0.23533 0.23700 0.24385 0.24848 0.24919 0.24944 0.24990 0.24999 0.25003 0.25058 0.25101 0.26265 0.27608 0.30253 0.33752 0.33781 0.33893 0.33982 0.34116 0.34212 0.34217 0.34260 0.34358 0.34363 0.34406 0.34594 0.34945 0.34992 0.35016 0.35493 0.37089 0.37784 0.38007 0.38609 0.39040 0.39336 0.39730 0.40923 0.41355 0.42898 0.43656 0.43926 0.44224 0.45301 0.45557 0.46420 0.47414 0.47636 0.47872 0.50052 0.50754 0.51928 0.52037 0.52776 0.69434 0.86610 1.05599 RFO step: Lambda=-3.93053182D-08. 1 2 0.00078769 0.00000035 0.00000014 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.67267 2.65313 2.64745 2.78631 2.64631 2.78457 2.62766 1.88145 2.63931 2.77254 2.40039 2.80209 2.72831 2.71309 2.61769 2.68411 2.80941 2.68836 2.65793 2.67365 2.67187 2.80200 2.66910 2.06279 2.66665 2.06287 2.65121 2.06935 2.65641 2.06747 2.69131 2.06860 2.06967 2.08525 2.08077 2.08588 2.08566 2.08493 2.08040 2.09138 2.09165 2.07769 2.07648 2.12681 2.13524 1.91320 2.05488 2.11298 2.12836 2.03471 2.01896 2.12604 2.13816 2.11840 2.06208 2.10271 2.18207 1.97556 2.12331 2.19721 1.95834 2.12586 2.12168 2.03308 2.12843 2.12825 2.01502 2.13992 2.14683 2.15252 1.98383 2.09128 2.08752 2.10438 2.08591 2.04815 2.14911 2.01114 2.16785 2.10401 2.10568 2.04757 2.12993 2.07175 2.08393 2.12750 2.09483 2.09763 2.09073 2.10360 2.08617 2.09341 1.93776 1.82464 1.94441 1.91027 1.92113 1.92345 1.94243 1.94166 1.82154 1.92103 1.92409 1.91082 1.94092 1.94114 1.83264 1.91485 1.91673 1.91607 3.13288 -0.00078 0.00336 -3.13944 0.60609 -2.60679 -1.53505 2.69000 0.61288 -0.50253 2.70231 -0.69727 1.45192 -2.77232 -0.01718 3.12744 3.13892 0.01853 1.05172 -1.08804 3.12377 -1.65504 1.47856 1.61907 -1.53052 0.09628 -2.96832 3.11218 0.04758 -0.10497 2.96772 -3.11967 -0.04698 3.13980 -0.00504 0.00669 -3.13815 -0.00020 -3.14053 3.14065 0.00033 3.13633 -0.00500 -0.00451 3.13734 -0.00008 3.14153 3.14079 -0.00079 -3.08548 0.05985 -0.01247 3.13287 3.09266 -0.05371 0.01135 -3.13502 -3.14079 0.00166 -0.00041 -3.14114 0.00483 -3.13702 -3.13371 0.00762 3.13614 -0.02581 -0.00922 3.11201 -3.13748 0.02638 0.00917 -3.11014 -0.00008 3.14127 3.14149 -0.00034 0.00024 -3.14086 3.14094 -0.00015 0.00000 3.14110 -3.14135 -0.00026 0.00002 0.00001 0.00000 0.00000 0.00005 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00007 0.00000 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00003 -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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 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0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 2.67276 2.65314 2.64747 2.78634 2.64640 2.78463 2.62771 1.88144 2.63930 2.77255 2.40042 2.80206 2.72829 2.71310 2.61769 2.68412 2.80944 2.68838 2.65795 2.67366 2.67188 2.80202 2.66912 2.06279 2.66667 2.06288 2.65122 2.06936 2.65643 2.06747 2.69134 2.06861 2.06968 2.08525 2.08077 2.08590 2.08565 2.08493 2.08042 2.09138 2.09165 2.07770 2.07651 2.12674 2.13531 1.91320 2.05485 2.11301 2.12833 2.03473 2.01883 2.12599 2.13834 2.11839 2.06207 2.10272 2.18203 1.97562 2.12329 2.19719 1.95835 2.12588 2.12167 2.03307 2.12844 2.12824 2.01501 2.13993 2.14682 2.15252 1.98384 2.09129 2.08751 2.10438 2.08590 2.04815 2.14913 2.01117 2.16782 2.10401 2.10568 2.04758 2.12993 2.07174 2.08394 2.12750 2.09483 2.09762 2.09074 2.10360 2.08618 2.09340 1.93783 1.82465 1.94436 1.91021 1.92113 1.92348 1.94249 1.94162 1.82154 1.92111 1.92405 1.91077 1.94092 1.94113 1.83266 1.91487 1.91672 1.91605 3.13278 -0.00082 0.00338 -3.13943 0.60664 -2.60628 -1.53492 2.69016 0.61302 -0.50377 2.70099 -0.69689 1.45240 -2.77192 -0.01714 3.12751 3.13876 0.01823 1.05203 -1.08775 3.12407 -1.65479 1.47875 1.61899 -1.53065 0.09560 -2.96897 3.11180 0.04723 -0.10437 2.96840 -3.11938 -0.04661 3.13987 -0.00500 0.00681 -3.13805 -0.00020 -3.14051 3.14065 0.00034 3.13631 -0.00501 -0.00452 3.13734 -0.00008 3.14153 3.14078 -0.00079 -3.08533 0.06001 -0.01235 3.13299 3.09255 -0.05374 0.01117 -3.13512 -3.14080 0.00167 -0.00043 -3.14115 0.00481 -3.13706 -3.13371 0.00761 3.13610 -0.02572 -0.00927 3.11209 -3.13740 0.02632 0.00918 -3.11029 -0.00009 3.14129 3.14148 -0.00033 0.00025 -3.14085 3.14095 -0.00015 0.00000 3.14110 -3.14137 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.003850 0.000788 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.634473e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 11 12 13 15 15 16 16 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 8 12 10 22 11 23 13 31 17 24 14 8 10 11 13 12 14 18 15 16 19 14 17 25 17 26 20 27 21 28 21 29 30 32 33 34 35 36 37 38 39 40 1.4143 1.404 1.401 1.4744 1.4004 1.4735 1.3905 0.9956 1.3967 1.4672 1.2702 1.4828 1.4438 1.4357 1.3852 1.4204 1.4867 1.4226 1.4065 1.4148 1.4139 1.4828 1.4124 1.0916 1.4111 1.0916 1.403 1.0951 1.4057 1.0941 1.4242 1.0947 1.0952 1.1035 1.1011 1.1038 1.1037 1.1033 1.1009 1.1067 1.1069 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 10 11 13 17 8 8 10 1 1 7 12 12 14 2 2 7 3 3 7 1 1 9 4 4 8 6 6 9 10 10 17 11 11 17 5 5 15 9 9 20 12 12 21 18 18 21 19 19 20 2 2 2 32 32 33 3 3 3 35 35 36 5 5 5 38 38 39 1 2 3 4 5 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 22 23 31 24 10 11 11 7 13 13 14 18 18 7 15 15 7 16 16 9 19 19 8 14 14 9 13 13 17 25 25 17 26 26 15 16 16 20 27 27 21 28 28 21 29 29 20 30 30 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.9736 121.8575 122.3405 109.6182 117.7358 121.0648 121.9458 116.5805 115.6778 121.813 122.5075 121.3755 118.1483 120.4762 125.0235 113.1913 121.6564 125.891 112.2049 121.803 121.5632 116.4868 121.95 121.9395 115.4522 122.6081 123.0044 123.3305 113.6651 119.8214 119.6063 120.5719 119.5139 117.3504 123.1351 115.2297 124.2085 120.5506 120.6468 117.317 122.0361 118.7027 119.4005 121.8968 120.0247 120.1851 119.7902 120.5275 119.5288 119.9437 111.0254 104.5442 111.4066 109.4504 110.0727 110.2054 111.2932 111.249 104.3667 110.0671 110.2423 109.4818 111.2065 111.2189 105.0027 109.7126 109.8207 109.7826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 12 12 8 8 22 22 10 10 10 23 23 11 11 11 31 31 24 24 17 17 17 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 14 14 18 18 12 12 18 18 12 12 14 14 2 2 7 7 3 3 7 7 1 1 9 9 4 4 8 8 10 10 25 25 11 11 26 26 9 9 27 27 12 12 28 28 18 18 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 8 8 12 12 10 10 22 22 22 11 11 23 23 23 13 13 17 17 24 24 24 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 14 14 14 14 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 7 13 9 19 7 15 32 33 34 7 16 35 36 37 8 14 15 16 38 39 40 1 13 1 13 2 15 2 15 3 16 3 16 4 14 4 14 1 19 1 19 6 13 6 13 20 27 20 27 17 25 17 25 17 26 17 26 21 28 21 28 6 9 6 9 5 16 5 16 5 15 5 15 21 29 21 29 20 30 20 30 19 30 19 179.5007 -0.0446 0.1924 -179.8764 34.7262 -149.3582 -87.9519 154.1258 35.1153 -28.7926 154.8308 -39.9505 83.189 -158.8423 -0.9846 179.1889 179.847 1.0619 60.2591 -62.3402 178.9789 -94.8266 84.7153 92.7658 -87.6923 5.5165 -170.0723 178.3147 2.7259 -6.0146 170.0376 -178.7442 -2.692 179.8973 -0.2887 0.3832 -179.8028 -0.0117 -179.9391 179.9462 0.0189 179.6987 -0.2865 -0.2582 179.7565 -0.0045 179.9965 179.9538 -0.0452 -176.7851 3.4291 -0.7142 179.5 177.1963 -3.0773 0.6501 -179.6235 -179.9543 0.0953 -0.0234 -179.9738 0.2767 -179.7381 -179.5485 0.4367 179.6878 -1.4789 -0.5285 178.3048 -179.7646 1.5117 0.5256 -178.1982 -0.0047 179.9816 179.9942 -0.0194 0.0136 -179.9579 179.9627 -0.0088 0.0001 179.9715 -179.9863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 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5.733042 4.254125 1.422619 6.594339 6.612862 2.438810 3.812683 2.525745 7.978844 8.002231 8.593390 0.000000 2.396015 5.639278 5.644551 5.627697 8.893076 4.900925 4.846074 3.696015 2.478302 5.668334 5.661144 1.413890 4.237203 3.841195 6.972902 6.974442 7.541552 2.840224 0.000000 4.211298 7.148598 7.195663 6.184037 10.744596 4.306217 6.501018 5.079870 2.454978 7.347741 7.358482 2.808203 4.938869 3.814962 8.733962 8.750983 9.355131 1.402961 2.457266 0.000000 3.683779 6.806389 6.827166 6.465968 10.250783 5.131282 6.125551 4.852738 2.840771 6.946734 6.946333 2.425736 5.106324 4.327445 8.288376 8.295669 8.886112 2.448706 1.405714 1.424182 0.000000 3.093267 1.474449 5.542815 4.259387 6.029679 5.303522 3.095022 2.963009 4.370870 2.513417 4.491117 3.822489 3.603836 4.333344 3.673646 5.235677 4.900438 5.497551 4.589649 6.054127 5.659442 0.000000 3.082928 5.538005 1.473532 4.277080 6.153937 5.319458 3.089903 2.957273 4.388550 4.501722 2.517945 3.829484 3.617318 4.349940 5.246189 3.692455 4.917602 5.520921 4.594878 6.075311 5.672839 5.670787 0.000000 7.450377 6.053742 5.017049 6.927094 1.467166 9.587050 5.167243 6.611722 9.416701 4.889294 4.290072 8.815051 7.321389 8.788244 3.718571 2.875925 2.451645 10.831298 9.725123 11.587436 11.082131 7.325239 6.415346 0.000000 5.499194 2.521231 5.308834 5.223738 2.583317 7.623531 3.471687 4.706809 7.327744 2.164912 3.917780 6.766045 5.411824 6.780769 1.091580 3.442684 2.180561 8.693557 7.692622 9.434233 8.985300 3.890269 6.320988 4.047332 0.000000 5.467763 5.314726 2.468077 5.262850 2.803430 7.648966 3.455399 4.694299 7.327197 3.920003 2.147687 6.746069 5.427320 6.795604 3.459416 1.091623 2.206121 8.695960 7.661225 9.425546 8.961541 6.302077 3.868688 2.604317 4.371381 0.000000 4.615723 6.987856 7.068965 5.065563 10.548102 2.558989 6.358716 4.883219 2.157040 7.194600 7.220269 3.418657 4.153562 2.696851 8.559600 8.589264 9.173238 1.095055 3.934829 2.190283 3.455777 6.147711 6.174946 11.388497 9.255943 9.269176 0.000000 2.594942 5.673116 5.652283 6.202234 8.659713 5.846376 4.889482 4.006764 3.458694 5.635195 5.617069 2.171361 4.833990 4.705721 6.838032 6.829877 7.364475 3.934031 1.094058 3.460602 2.190492 4.651830 4.648932 9.466345 7.534090 7.489040 5.028374 0.000000 5.305733 8.170900 8.222656 7.110412 11.833865 4.976646 7.585738 6.152912 3.447316 8.420013 8.432874 3.902834 5.924853 4.694584 9.811532 9.830610 10.443688 2.170464 3.444243 1.094656 2.185328 7.037139 7.061237 12.673248 10.494966 10.489192 2.534289 4.363458 0.000000 4.560173 7.636968 7.647371 7.539803 11.032672 6.205951 7.011840 5.819854 3.935986 7.795307 7.790766 3.420238 6.170067 5.422660 9.102884 9.106398 9.692915 3.438885 2.166365 2.187454 1.095224 6.430602 6.442786 11.847792 9.774004 9.744155 4.363675 2.523713 2.514715 0.000000 3.879037 3.436254 3.544832 0.995622 5.139999 3.769858 2.405757 2.469126 4.447537 2.878485 2.932031 4.656851 1.963257 3.280554 3.633806 3.682065 3.965782 5.745804 6.035125 6.901698 7.021649 4.148819 4.180578 5.960860 4.395041 4.449678 5.965577 6.459444 7.879048 8.063514 0.000000 2.867240 2.135211 5.585214 3.675598 6.679424 4.308655 3.267847 2.670912 3.528038 3.033197 4.700602 3.280926 2.941826 3.420279 4.327052 5.629972 5.469493 4.597914 4.201095 5.287642 5.116542 1.103469 5.566786 7.919955 4.653083 6.669449 5.153585 4.519877 6.241047 5.983550 3.812306 0.000000 4.109272 2.049835 6.602772 5.170126 6.565591 6.088572 4.128383 4.058776 5.208543 3.322083 5.493034 4.700369 4.605332 5.217353 4.249956 6.104672 5.581593 6.195503 5.305450 6.664983 6.265648 1.101095 6.756144 7.937468 4.193881 7.183448 6.809921 5.320597 7.576201 6.948047 5.058373 1.799788 0.000000 2.560300 2.140188 5.234361 4.713615 6.096100 5.641290 3.003156 2.865126 4.262674 2.705349 4.288010 3.383179 3.828448 4.521800 3.861504 5.103070 4.926725 5.382532 3.925765 5.739935 5.110638 1.103802 5.206436 7.301346 4.214033 6.111967 6.187126 3.784565 6.751939 5.790322 4.594514 1.808893 1.808411 0.000000 2.521072 5.258636 2.137891 4.714510 6.248763 5.611060 3.018505 2.846915 4.224781 4.331133 2.733935 3.340309 3.814783 4.492799 5.157066 3.918253 4.989546 5.343073 3.880111 5.697166 5.065877 5.204589 1.103684 6.634499 6.180404 4.231332 6.150870 3.741616 6.710009 5.746746 4.619526 5.205334 6.247380 4.564058 0.000000 2.884927 5.544110 2.137047 3.647574 6.738816 4.316460 3.236456 2.655396 3.577555 4.675821 3.007697 3.331962 2.933913 3.437794 5.596152 4.307240 5.441354 4.661169 4.265226 5.362249 5.191509 5.566613 1.103296 7.104066 6.647042 4.597089 5.210944 4.577896 6.318835 6.061668 3.789979 5.250379 6.662580 5.230555 1.808593 0.000000 4.093778 6.603950 2.046536 5.192083 6.734518 6.102943 4.127132 4.052160 5.220851 5.510230 3.334637 4.699959 4.618541 5.231355 6.126770 4.280849 5.612685 6.214029 5.301457 6.679827 6.270554 6.755790 1.100902 6.775465 7.210581 4.185231 6.834274 5.307562 7.594761 6.951228 5.098729 6.659744 7.835062 6.247002 1.808562 1.799838 0.000000 7.520018 6.331464 4.747834 6.566379 2.133560 9.242939 5.200760 6.559689 9.293169 5.112046 4.202854 8.827299 7.101812 8.546019 4.084282 2.856260 2.768580 10.691803 9.828840 11.534332 11.140349 7.617849 6.202708 1.106709 4.544391 2.397727 11.168747 9.672932 12.603034 11.960257 5.616125 8.077088 8.312228 7.655688 6.602022 6.809680 6.499940 0.000000 7.322297 6.362985 4.790665 7.286382 2.133824 9.818950 5.233836 6.653736 9.414748 5.128504 4.225493 8.691722 7.503104 8.933176 4.092485 2.871250 2.783475 10.809731 9.483157 11.460591 10.853379 7.500696 6.091673 1.106852 4.540425 2.396407 11.440515 9.131645 12.544864 11.551455 6.367688 8.127176 8.156592 7.312365 6.231146 6.910816 6.342996 1.810053 0.000000 8.447228 6.754540 6.116088 7.842954 2.048549 10.547177 6.144692 7.604807 10.425218 5.706876 5.355290 9.821849 8.296170 9.773147 4.420314 3.946857 3.324120 11.844790 10.722072 12.605195 12.088422 8.073096 7.512697 1.099467 4.509948 3.698165 12.393999 10.437623 13.693732 12.844038 6.858971 8.722860 8.585343 8.096065 7.708425 8.198162 7.864360 1.805216 1.804912 0.000000 0.4967314 0.1374030 0.1343580 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= 260 260 261 261 261 MxSgAt= 40 MxSgA2= 40. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 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= 15576 NPrTT= 80752 LenC2= 13389 LenP2D= 42351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.66D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1144.97803949368 -1144.81506594165 0.162973552034 -1145.15643812455 -0.341372182900 -1145.18803283586 -0.031594711318 -1145.33082552464 -0.142792688775 -1145.34200884620 -0.011183321561 -1145.34442863883 -0.002419792626 -1145.34476205887 -0.000333420043 -1145.34480220220 -0.000040143331 -1145.34488955941 -0.000087357214 -1145.34489297652 -0.000003417109 -1145.34488946339 0.000003513131 -1145.34489473462 -0.000005271232 -1145.34489524422 -0.000000509594 -1145.34489525256 -0.000000008342 -1145.34489525281 -0.000000000246 -1145.34489525284 -0.000000000031 -1145.34489525292 -0.000000000084 -1145.34489525 18 1.141431839876e+03 -6.850074249795e+03 2.476654729248e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.45997532e-01 -1.01682261e+00 1.35986689e+00 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 8 8 8 8 8 8 6 6 6 6 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 0.001153349 -0.000158011 0.000116972 -0.006574619 0.015545574 0.003231217 -0.004738692 -0.015202032 -0.004877734 0.019932316 0.004762816 -0.014792896 0.015950340 0.004718508 0.002811503 -0.042229425 0.018848167 -0.073902758 0.010447128 0.001022411 -0.007735799 -0.003264391 -0.004429020 0.015264883 -0.002988303 0.001287345 -0.005351554 0.022273902 -0.002255465 -0.001346072 0.018340226 0.005484718 0.000261330 -0.001904357 -0.004258490 0.015578742 -0.019268655 0.001528969 -0.006836937 0.045397913 -0.018311592 0.072110455 -0.002085480 -0.008197079 -0.001370961 0.004387370 0.005846283 0.003064635 -0.007572696 0.008849667 0.001006595 -0.005133659 0.002286329 -0.008947402 0.003134029 0.000252039 -0.000706319 -0.010521115 -0.000413147 0.000683636 -0.007630961 -0.003296321 0.011440772 0.002204142 0.013588356 0.004393431 0.002408914 -0.013447034 -0.002915903 0.006308440 0.011477919 0.003629301 -0.000005934 0.001219404 0.000494275 0.000295739 -0.004413344 -0.000972664 0.001256027 0.000211979 -0.000649092 0.002747502 -0.000557005 0.002248665 -0.004070958 -0.000101464 0.000052886 -0.000776354 -0.000620389 0.002265961 -0.004118036 -0.000120405 -0.000899702 -0.007134768 0.001756024 -0.002423038 -0.008016332 0.001240182 0.000055164 -0.005083645 -0.000605045 0.002008533 -0.004957966 -0.000634476 0.001778322 -0.006765777 -0.000604679 -0.002992103 -0.007789534 -0.001598965 -0.000799178 0.001388252 -0.005648342 -0.006444560 0.000601023 -0.008158573 0.002927053 0.004405043 -0.006895814 -0.001459660 0.073902758 0.013107346 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1145.36663145082 -1145.36663821927 -0.000006768444 -1145.36663807202 0.000000147244 -1145.36663825111 -0.000000179092 -1145.36663826092 -0.000000009804 -1145.36663826778 -0.000000006857 -1145.36663826834 -0.000000000567 -1145.36663826836 -0.000000000018 -1145.36663826836 0.000000000000 -1145.36663827 9 1.140051325162e+03 -6.790740525499e+03 2.447875623210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243846 IEndB= 243846 NGot= 402653184 MDV= 402500235 LenX= 402500235 LenY= 402425810 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.846416 -18.804224 -18.801002 -18.800774 -18.796229 -18.743450 -9.995760 -9.995745 -9.989951 -9.989532 -9.985865 -9.984407 -9.981209 -9.958580 -9.953562 -9.950844 -9.936986 -9.936494 -9.933983 -9.932160 -9.925659 -9.925305 -9.911170 -9.905306 -1.029132 -0.985363 -0.981122 -0.975319 -0.970807 -0.935805 -0.805089 -0.791772 -0.749609 -0.722599 -0.707891 -0.699334 -0.691921 -0.660632 -0.650152 -0.627526 -0.607049 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31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85927 0.94525 0.92630 1.02717 1.24729 1.16137 0.18205 0.44430 0.34182 1.13230 0.85941 0.94152 0.90116 1.09227 1.09594 1.24706 0.25913 0.31852 0.42700 1.13230 0.85941 0.94170 0.89960 1.09563 1.08000 1.26015 0.26677 0.28808 0.45172 1.13233 0.85937 0.95390 0.89861 1.02336 1.29462 1.13134 0.20515 0.49469 0.36020 1.13233 0.85935 0.94616 0.90259 0.99182 1.14159 1.29562 0.19506 0.32918 0.46749 1.13255 0.85912 0.97819 0.86585 1.28277 0.98745 1.08830 0.40435 0.35040 0.25961 1.17415 0.81395 0.72285 0.46496 0.87499 0.88605 0.89954 -0.06729 -0.06017 0.31451 1.17433 0.81379 0.74754 0.42227 0.87159 0.86209 0.81560 -0.05254 0.30961 0.02334 1.17430 0.81382 0.74907 0.46157 0.92690 0.80994 0.89084 -0.08911 0.22534 -0.16621 1.17449 0.81380 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0.90178 0.08420 0.19911 0.16552 1.17436 0.81427 0.74875 0.69448 0.74202 0.93716 0.95250 0.08060 0.18331 0.18454 1.17435 0.81432 0.74905 0.68983 0.87689 0.80198 0.95629 0.17622 0.11459 0.18241 0.50590 0.21147 0.50946 0.21819 0.50858 0.20837 0.51090 0.22616 0.51472 0.24694 0.51469 0.24775 0.47551 0.14980 0.51412 0.24727 0.51313 0.24712 0.51124 0.25141 0.51102 0.24848 0.51374 0.24550 0.51319 0.24848 0.51145 0.26164 0.51162 0.26351 0.51265 0.23818 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C 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 -0.267138 -0.274307 -0.275355 -0.353547 -0.261193 -0.208602 -0.023532 0.012395 0.203545 0.267536 0.250410 0.162784 0.111737 0.032209 -0.557999 -0.563445 0.395608 -0.349218 -0.365049 -0.256381 -0.209282 -0.511102 -0.511981 -0.535928 0.282630 0.272354 0.283051 0.262940 0.238338 0.237569 0.374693 0.238611 0.239749 0.237349 0.240498 0.240761 0.238332 0.226909 0.224876 0.249171 0.00000 3.47775358e-01 -1.22492825e+00 2.09026432e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8840 -3.1135 5.3129 6.2211 -113.6245 -136.0039 -148.0811 -6.0284 -17.8803 3.1275 18.9453 -3.4341 -15.5113 -6.0284 -17.8803 3.1275 -2.3955 12.5393 5.4010 -16.5342 -68.2650 6.5957 -9.9897 -3.0640 -4.2517 -3.1817 -6777.4010 -1449.0421 -1364.9352 -315.1471 -126.7249 1.4463 11.0834 -40.9971 -3.9245 -1689.0889 -1630.2407 -467.8551 -30.8747 54.5457 61.4652 0 -1145.3666383 4.044E-9 1.014E-5 14.0853871,-2.5531418,-11.5322453,-4.4819557,-13.2935878,2.3252172 C01 [X(C18H16O6)] 0.3477754 -1.2249283 2.0902643 @ -0.000002615 0.000001953 0.000010845 0.000006230 0.000006166 0.000007986 -0.000017862 -0.000011506 -0.000032892 0.000021103 0.000007276 -0.000007893 -0.000012864 0.000000618 -0.000011181 -0.000011097 0.000008935 -0.000023212 -0.000003327 0.000021393 0.000017947 0.000031389 0.000003600 -0.000018323 -0.000001291 -0.000000900 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0.000001118 -0.000006857 -0.000012497 -0.000005760 -0.000005428 -0.000003366 0.000001522 -0.000000844 -0.000003911 -0.000000231 -0.000005089 0.000001900 0.000003351 -0.000006519 0.000002586 312.1889999999998 AuxInfo=1/0/N:24,22,23,20,21,18,19,15,16,17,9,12,10,11,7,14,13,8,6,4,5,2,3,1/E:(2,3)(8,9)(13,14)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s2s7;s3s7;s1s9;s4s8;s6s9s13;s10;s11;s5s15s16;s9;s12;s18;s19s20;s2;s3;s5;s15;s16;s18;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000254343 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:24,22,23,20,21,18,19,15,16,17,9,12,10,11,7,14,13,8,6,4,5,2,3,1/E:(2,3)(8,9)(13,14)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s2s7;s3s7;s1s9;s4s8;s6s9s13;s10;s11;s5s15s16;s9;s12;s18;s19s20;s2;s3;s5;s15;s16;s18;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31763.inp" -scrdir="/scratch/" chk=000254343-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 000254343 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 16 16 12 12 12 12 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 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 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000047 0.103798 0.027340 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.144560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2057.4469232181 272 640 272 86 86 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,22,23,20,21,18,19,15,16,17,9,12,10,11,7,14,13,8,6,4,5,2,3,1/E:(2,3)(8,9)(13,14)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s2s7;s3s7;s1s9;s4s8;s6s9s13;s10;s11;s5s15s16;s9;s12;s18;s19s20;s2;s3;s5;s15;s16;s18;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661416 0.000000 3.659818 5.030998 0.000000 3.726834 3.863647 3.964053 0.000000 6.588417 4.710211 4.817612 6.112929 0.000000 4.200426 5.643332 5.738026 2.785071 8.769074 0.000000 2.452840 2.523652 2.525785 2.918563 4.260363 4.939752 0.000000 1.414318 3.017670 3.046335 2.426989 5.730842 3.678741 1.482800 0.000000 2.465007 5.146850 5.206938 3.743844 8.561069 2.425068 4.313285 2.832693 0.000000 3.389481 1.400971 3.782673 3.534809 3.673917 5.705408 1.443758 2.548033 5.206330 0.000000 3.378087 3.776631 1.400367 3.577011 3.750432 5.738273 1.435707 2.552016 5.222759 2.449626 0.000000 1.403978 4.682882 4.707810 4.215400 7.960234 3.701910 3.750727 2.428003 1.420371 4.649613 4.650595 0.000000 2.446356 3.635769 3.714871 1.390496 6.464321 2.425251 2.515001 1.385223 2.485636 3.385568 3.414050 2.825097 0.000000 2.930206 4.748141 4.830457 2.429847 7.942624 1.270234 3.890337 2.516168 1.486675 4.740214 4.767409 2.535049 1.482754 0.000000 4.685957 2.343707 4.217902 4.486215 2.372198 6.927637 2.488816 3.837661 6.578969 1.406514 2.826290 6.001787 4.613355 6.034462 0.000000 4.685096 4.223133 2.336735 4.525994 2.481541 6.962275 2.490783 3.847822 6.599960 2.829340 1.414837 6.010255 4.641776 6.063620 2.452029 0.000000 5.212211 3.659218 3.651715 4.898320 1.396664 7.469904 2.866674 4.339491 7.171470 2.439077 2.441347 6.575574 5.121368 6.591662 1.412427 1.411132 0.000000 3.740876 6.422806 6.487934 4.948372 9.983131 2.904559 5.733042 4.254125 1.422618 6.594339 6.612863 2.438810 3.812684 2.525745 7.978844 8.002231 8.593390 0.000000 2.396015 5.639278 5.644551 5.627697 8.893076 4.900926 4.846074 3.696016 2.478302 5.668335 5.661145 1.413890 4.237204 3.841195 6.972902 6.974442 7.541553 2.840224 0.000000 4.211298 7.148598 7.195663 6.184037 10.744595 4.306217 6.501018 5.079870 2.454978 7.347741 7.358482 2.808203 4.938870 3.814962 8.733962 8.750983 9.355131 1.402961 2.457266 0.000000 3.683778 6.806389 6.827165 6.465968 10.250782 5.131282 6.125551 4.852738 2.840771 6.946734 6.946334 2.425735 5.106324 4.327446 8.288376 8.295668 8.886112 2.448706 1.405713 1.424182 0.000000 3.093267 1.474449 5.542815 4.259387 6.029679 5.303522 3.095021 2.963009 4.370871 2.513417 4.491117 3.822489 3.603835 4.333344 3.673645 5.235676 4.900438 5.497551 4.589649 6.054127 5.659442 0.000000 3.082928 5.538004 1.473532 4.277080 6.153937 5.319459 3.089904 2.957272 4.388550 4.501722 2.517945 3.829484 3.617317 4.349940 5.246189 3.692455 4.917602 5.520921 4.594879 6.075310 5.672838 5.670787 0.000000 7.450377 6.053742 5.017048 6.927094 1.467166 9.587050 5.167243 6.611722 9.416701 4.889294 4.290071 8.815051 7.321388 8.788243 3.718571 2.875925 2.451644 10.831298 9.725124 11.587435 11.082130 7.325239 6.415345 0.000000 5.499194 2.521231 5.308834 5.223738 2.583316 7.623532 3.471687 4.706809 7.327744 2.164912 3.917780 6.766045 5.411824 6.780769 1.091579 3.442683 2.180561 8.693558 7.692622 9.434233 8.985300 3.890269 6.320988 4.047332 0.000000 5.467764 5.314726 2.468077 5.262851 2.803430 7.648967 3.455400 4.694299 7.327198 3.920004 2.147687 6.746070 5.427320 6.795604 3.459417 1.091624 2.206122 8.695961 7.661226 9.425546 8.961541 6.302078 3.868688 2.604317 4.371381 0.000000 4.615723 6.987855 7.068965 5.065563 10.548101 2.558989 6.358716 4.883218 2.157040 7.194600 7.220269 3.418656 4.153562 2.696851 8.559600 8.589264 9.173239 1.095055 3.934829 2.190283 3.455777 6.147711 6.174945 11.388497 9.255943 9.269176 0.000000 2.594942 5.673116 5.652282 6.202234 8.659713 5.846376 4.889482 4.006764 3.458694 5.635195 5.617070 2.171360 4.833990 4.705720 6.838032 6.829876 7.364475 3.934031 1.094058 3.460602 2.190491 4.651830 4.648932 9.466344 7.534090 7.489041 5.028373 0.000000 5.305733 8.170900 8.222656 7.110412 11.833865 4.976646 7.585738 6.152912 3.447316 8.420014 8.432875 3.902833 5.924854 4.694584 9.811532 9.830610 10.443689 2.170465 3.444243 1.094656 2.185328 7.037140 7.061237 12.673248 10.494967 10.489192 2.534289 4.363458 0.000000 4.560173 7.636968 7.647371 7.539803 11.032672 6.205950 7.011841 5.819854 3.935986 7.795307 7.790766 3.420238 6.170068 5.422660 9.102885 9.106398 9.692915 3.438884 2.166365 2.187453 1.095224 6.430602 6.442786 11.847791 9.774004 9.744156 4.363675 2.523713 2.514714 0.000000 3.879038 3.436254 3.544833 0.995622 5.139998 3.769859 2.405757 2.469126 4.447537 2.878486 2.932032 4.656851 1.963257 3.280554 3.633806 3.682065 3.965783 5.745805 6.035126 6.901699 7.021649 4.148819 4.180578 5.960860 4.395041 4.449678 5.965577 6.459444 7.879049 8.063514 0.000000 2.867239 2.135211 5.585214 3.675598 6.679424 4.308655 3.267846 2.670912 3.528038 3.033197 4.700602 3.280926 2.941826 3.420279 4.327052 5.629971 5.469494 4.597914 4.201095 5.287641 5.116542 1.103470 5.566785 7.919955 4.653083 6.669450 5.153584 4.519877 6.241047 5.983550 3.812306 0.000000 4.109271 2.049835 6.602772 5.170126 6.565591 6.088573 4.128383 4.058776 5.208543 3.322083 5.493034 4.700369 4.605332 5.217353 4.249955 6.104671 5.581593 6.195504 5.305450 6.664983 6.265648 1.101095 6.756143 7.937468 4.193881 7.183449 6.809921 5.320598 7.576201 6.948048 5.058373 1.799788 0.000000 2.560301 2.140188 5.234361 4.713616 6.096099 5.641291 3.003156 2.865127 4.262675 2.705349 4.288011 3.383179 3.828449 4.521801 3.861503 5.103070 4.926725 5.382533 3.925766 5.739935 5.110638 1.103802 5.206437 7.301346 4.214033 6.111968 6.187126 3.784565 6.751940 5.790323 4.594515 1.808893 1.808410 0.000000 2.521072 5.258636 2.137891 4.714511 6.248764 5.611060 3.018506 2.846915 4.224782 4.331134 2.733936 3.340309 3.814783 4.492799 5.157066 3.918253 4.989547 5.343073 3.880112 5.697166 5.065877 5.204589 1.103684 6.634498 6.180404 4.231333 6.150870 3.741616 6.710010 5.746745 4.619527 5.205334 6.247380 4.564058 0.000000 2.884928 5.544109 2.137046 3.647575 6.738816 4.316461 3.236457 2.655396 3.577556 4.675821 3.007697 3.331963 2.933914 3.437794 5.596153 4.307240 5.441354 4.661170 4.265227 5.362249 5.191510 5.566613 1.103296 7.104066 6.647042 4.597089 5.210944 4.577895 6.318835 6.061668 3.789979 5.250379 6.662580 5.230556 1.808593 0.000000 4.093778 6.603949 2.046536 5.192084 6.734517 6.102943 4.127132 4.052159 5.220851 5.510230 3.334637 4.699959 4.618541 5.231355 6.126770 4.280849 5.612685 6.214029 5.301457 6.679827 6.270554 6.755790 1.100902 6.775464 7.210580 4.185230 6.834273 5.307561 7.594761 6.951228 5.098729 6.659743 7.835062 6.247002 1.808561 1.799838 0.000000 7.520019 6.331464 4.747835 6.566380 2.133560 9.242940 5.200760 6.559689 9.293170 5.112046 4.202854 8.827300 7.101811 8.546019 4.084282 2.856260 2.768580 10.691803 9.828841 11.534332 11.140349 7.617849 6.202708 1.106709 4.544390 2.397727 11.168746 9.672932 12.603034 11.960257 5.616126 8.077088 8.312228 7.655688 6.602023 6.809680 6.499940 0.000000 7.322296 6.362985 4.790664 7.286382 2.133824 9.818950 5.233836 6.653735 9.414748 5.128504 4.225492 8.691722 7.503103 8.933176 4.092485 2.871249 2.783475 10.809731 9.483157 11.460590 10.853379 7.500695 6.091673 1.106851 4.540424 2.396407 11.440515 9.131644 12.544864 11.551454 6.367688 8.127175 8.156591 7.312365 6.231145 6.910816 6.342996 1.810053 0.000000 8.447228 6.754540 6.116089 7.842955 2.048550 10.547178 6.144693 7.604808 10.425219 5.706876 5.355290 9.821850 8.296170 9.773146 4.420314 3.946857 3.324119 11.844790 10.722073 12.605195 12.088422 8.073096 7.512698 1.099468 4.509947 3.698165 12.393999 10.437623 13.693733 12.844039 6.858972 8.722860 8.585342 8.096065 7.708426 8.198162 7.864360 1.805216 1.804913 0.000000 C18H16O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.1889999999998 AuxInfo=1/0/N:24,22,23,20,21,18,19,15,16,17,9,12,10,11,7,14,13,8,6,4,5,2,3,1/E:(2,3)(8,9)(13,14)(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1/rA:40OOOOOO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s2s7;s3s7;s1s9;s4s8;s6s9s13;s10;s11;s5s15s16;s9;s12;s18;s19s20;s2;s3;s5;s15;s16;s18;s19;s20;s21;s4;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4967314 0.1374030 0.1343580 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= 15576 NPrTT= 80752 LenC2= 13389 LenP2D= 42351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 3.66D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 260 260 260 260 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1145.00073318290 -1144.14252512138 0.858208061522 -1144.96164645255 -0.819121331176 -1145.31253550451 -0.350889051957 -1145.34243035244 -0.029894847933 -1145.36420295973 -0.021772607284 -1145.36602316509 -0.001820205358 -1145.36637039101 -0.000347225927 -1145.36648605613 -0.000115665121 -1145.36651620266 -0.000030146523 -1145.36651927275 -0.000003070092 -1145.36667379950 -0.000154526750 -1145.36667827095 -0.000004471447 -1145.36667678100 0.000001489950 -1145.36667861479 -0.000001833791 -1145.36667867502 -0.000000060231 -1145.36667868125 -0.000000006229 -1145.36667868170 -0.000000000457 -1145.36667868173 -0.000000000028 -1145.36667868179 -0.000000000055 -1145.36667868 20 1.140051154430e+03 -6.790740146543e+03 2.447875390213e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244294 IEndB= 244294 NGot= 402653184 MDV= 402499787 LenX= 402499787 LenY= 402425362 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652508 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 6.95D+02 1.23D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 2.78D+02 2.41D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.27D+00 9.12D-02. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 9.61D-04 2.02D-03. 99 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 1.80D-07 3.25D-05. 17 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.40D-11 2.44D-07. 3 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.41D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 599 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.091 -0.009 168.432 -6.374 3.044 183.731 573.709 -4.389 315.257 28.954 16.492 455.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6666.700S 2018-02-14T11:10:05.000+01:00 -18.84641 -18.80423 -18.80102 -18.80078 -18.79623 -18.74345 -9.99577 -9.99575 -9.98996 -9.98953 -9.98586 -9.98442 -9.98121 -9.95858 -9.95356 -9.95084 -9.93699 -9.93649 -9.93398 -9.93216 -9.92566 -9.92531 -9.91118 -9.90531 -1.02913 -0.98537 -0.98112 -0.97533 -0.97081 -0.93581 -0.80509 -0.79177 -0.74961 -0.72260 -0.70789 -0.69933 -0.69192 -0.66063 -0.65015 -0.62753 -0.60705 -0.59556 -0.56529 -0.55325 -0.54344 -0.53462 -0.50896 -0.49928 -0.47784 -0.47366 -0.45282 -0.44911 -0.44849 -0.43642 -0.42395 -0.42256 -0.41661 -0.41337 -0.41213 -0.40317 -0.40082 -0.39393 -0.37649 -0.37173 -0.36449 -0.36325 -0.35994 -0.35833 -0.35283 -0.34326 -0.34182 -0.33032 -0.31436 -0.31148 -0.30728 -0.30420 -0.29560 -0.29206 -0.27108 -0.24778 -0.24294 -0.23850 -0.21109 -0.20485 -0.20063 -0.19573 -0.10117 -0.06012 -0.05013 -0.04887 -0.03929 0.02240 0.02817 0.03575 0.04031 0.04334 0.04534 0.07624 0.08538 0.08946 0.09517 0.10146 0.10509 0.10842 0.11892 0.12328 0.12926 0.14021 0.14341 0.14868 0.15331 0.16063 0.16159 0.16700 0.17110 0.17386 0.17905 0.18550 0.19225 0.19631 0.20307 0.20689 0.21279 0.21983 0.22353 0.22483 0.23045 0.23084 0.24612 0.25304 0.25725 0.26106 0.27267 0.27782 0.28396 0.28880 0.29715 0.29936 0.30303 0.30442 0.31277 0.32114 0.32666 0.33113 0.33629 0.34043 0.34650 0.34990 0.35354 0.36047 0.36232 0.36650 0.37537 0.37965 0.38142 0.39439 0.39713 0.40430 0.41289 0.42037 0.42197 0.42482 0.42697 0.43354 0.43701 0.44778 0.45056 0.45502 0.46830 0.49455 0.50597 0.51297 0.51757 0.52434 0.53385 0.54255 0.56295 0.57659 0.58597 0.58908 0.59827 0.60720 0.61446 0.62537 0.63461 0.64506 0.67598 0.68406 0.69352 0.70548 0.72710 0.74889 0.76374 0.76859 0.77887 0.78625 0.79905 0.80821 0.84033 0.84168 0.84897 0.85660 0.87120 0.87400 0.87727 0.89230 0.91939 0.92252 0.93211 0.94705 0.95607 0.96799 0.97560 0.98905 1.00795 1.02446 1.03961 1.04078 1.04244 1.05678 1.06661 1.07962 1.08539 1.09434 1.10875 1.11426 1.12438 1.12819 1.13822 1.16513 1.17554 1.18996 1.20159 1.21540 1.22414 1.22773 1.27164 1.30663 1.31900 1.37628 1.42896 1.46460 1.68450 1.69213 1.76699 1.79485 1.80393 1.89031 22.24319 22.40424 22.47786 22.50270 22.51461 22.51947 22.53238 22.55031 22.55674 22.56558 22.60655 22.65587 22.65804 22.68985 22.69877 22.71248 22.75839 22.77913 41.50341 41.53402 41.54394 41.56576 41.56889 41.59281 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O O O C C C C 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 -0.267101 -0.274300 -0.275355 -0.353575 -0.261188 -0.208624 -0.023605 0.012117 0.203607 0.267709 0.250394 0.162531 0.111993 0.032290 -0.557914 -0.563396 0.395451 -0.349277 -0.364902 -0.256389 -0.209276 -0.511008 -0.511999 -0.535913 0.282608 0.272322 0.283039 0.262926 0.238327 0.237579 0.374699 0.238608 0.239721 0.237326 0.240507 0.240767 0.238357 0.226911 0.224867 0.249167 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 19 20 21 22 23 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.267101 -0.274300 -0.275355 0.021124 -0.261188 -0.208624 -0.023605 0.012117 0.203607 0.267709 0.250394 0.162531 0.111993 0.032290 -0.275306 -0.291074 0.395451 -0.066238 -0.101976 -0.018062 0.028303 0.204648 0.207633 0.165031 0.00000 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