Gaussian 09 GINC-KIMIK2070 CBGUSER 000225062 EM64L-G09RevD.01 10-Dec-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:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31647.inp" -scrdir="/scratch/" chk=000225062.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 000225062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 16 17 17 17 18 18 18 5 7 12 18 15 31 16 8 9 10 7 11 12 14 11 19 20 21 22 23 24 25 26 13 15 16 15 27 17 28 29 30 32 33 34 1.5084 1.3428 1.3588 1.4495 1.3708 0.9937 1.2137 1.4976 1.5249 1.5248 1.4126 1.4519 1.4222 1.4102 1.3407 1.0867 1.0981 1.0978 1.0948 1.0982 1.098 1.0948 1.0929 1.4091 1.418 1.487 1.3901 1.083 1.5004 1.104 1.0963 1.0979 1.0975 1.1011 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 15 1 1 1 8 8 9 7 7 11 1 1 6 5 5 11 5 5 5 20 20 21 5 5 5 23 23 24 6 6 8 2 2 6 12 12 15 7 7 15 3 3 13 4 4 13 16 16 16 28 28 29 2 2 2 32 32 33 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 18 18 18 7 18 31 8 9 10 9 10 10 11 12 12 6 14 14 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 26 26 6 13 13 15 16 16 15 27 27 13 14 14 13 17 17 28 29 30 29 30 30 32 33 34 33 34 34 121.3174 122.1316 112.258 113.233 101.9906 102.1906 112.54 112.4331 113.5726 118.232 118.5997 123.1678 123.2425 115.1974 121.5595 123.2327 114.496 122.271 111.0853 111.2071 111.6279 106.9409 107.992 107.7852 111.1749 111.134 111.6593 106.9139 107.7281 108.0245 120.7256 116.8646 122.4098 110.1759 128.067 121.701 116.4399 125.5248 117.9772 117.3521 119.5504 123.0965 115.4398 120.2127 124.3457 122.576 121.4816 115.9415 110.3706 112.2221 111.5535 106.5883 107.1802 108.6776 101.3114 110.0151 110.5416 111.2273 111.318 111.9473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 18 18 12 12 12 31 31 1 1 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 11 11 12 12 7 7 12 12 7 7 11 11 1 1 6 6 5 5 19 19 2 2 6 6 12 12 16 16 12 12 15 15 7 7 27 27 4 4 4 13 13 13 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 5 5 5 7 7 12 12 18 18 18 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 17 8 9 10 6 14 6 13 32 33 34 13 14 11 19 11 19 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 14 1 14 8 26 8 26 2 13 2 13 15 27 15 27 6 26 6 26 15 16 15 16 3 14 3 14 4 17 4 17 3 13 3 13 28 29 30 28 29 30 -1.5357 -122.7094 119.6357 1.0222 -179.264 -177.0984 5.623 -179.5554 62.68 -61.4646 -176.8046 2.728 1.1709 -179.0448 116.1918 -64.0239 -114.0329 65.7514 -46.7838 72.2017 -167.3808 -168.4365 -49.451 70.9665 62.3755 -178.6389 -58.2215 -71.7601 47.2024 167.896 49.9621 168.9245 -70.3819 179.2043 -61.8332 58.8604 0.0038 -179.6922 -179.7627 0.5412 -0.3995 179.6085 179.3556 -0.6364 -177.853 -0.3711 2.3927 179.8746 179.9614 0.319 -0.3196 -179.9619 -0.2624 179.7291 179.9697 -0.0387 176.991 -5.849 -0.0064 177.1536 179.7547 0.2439 2.3717 -177.139 -56.6435 123.0102 120.477 -59.8693 -179.574 -0.0852 0.0546 179.5434 -109.8716 131.3992 9.1695 70.4707 -48.2585 -170.4883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 50512 LenC2= 8903 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00391 0.00413 0.00420 0.00589 0.01134 0.01433 0.01671 0.01733 0.01822 0.01876 0.01971 0.02016 0.02051 0.02089 0.02096 0.02221 0.02284 0.02338 0.03614 0.04732 0.05449 0.05658 0.05698 0.05728 0.05808 0.06585 0.07202 0.07966 0.08927 0.10116 0.10781 0.14383 0.14630 0.15886 0.15944 0.15971 0.15980 0.15997 0.15998 0.16001 0.16004 0.16012 0.16032 0.16119 0.16168 0.16231 0.16700 0.17393 0.18126 0.22327 0.23134 0.24058 0.24528 0.24768 0.24885 0.25298 0.25559 0.26007 0.29181 0.29813 0.29903 0.31285 0.31714 0.33205 0.33355 0.33565 0.33706 0.33892 0.33900 0.33915 0.33921 0.34039 0.34075 0.34267 0.34348 0.34493 0.35058 0.35199 0.35517 0.37003 0.37706 0.38475 0.40419 0.41212 0.41524 0.43076 0.45770 0.47993 0.48814 0.51547 0.52757 0.55675 0.64177 0.86207 1.11091 RFO step: Lambda=-3.82656585D-07. 1 2 3 0.00216296 0.00000323 0.00000000 0.00000250 0.00000124 0.00000124 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 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 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 2.88030 2.62887 2.63026 2.77841 2.65918 1.87006 2.40342 2.87471 2.90229 2.92237 2.68630 2.76546 2.69566 2.66058 2.57607 2.07086 2.08539 2.08405 2.08790 2.08581 2.08753 2.08852 2.06527 2.72083 2.71211 2.83437 2.65949 2.07035 2.88064 2.08710 2.08241 2.08424 2.08213 2.08051 2.09105 2.06065 2.14555 1.92029 1.91994 1.81099 1.86349 1.96541 1.94065 1.95603 2.05726 2.07140 2.14888 2.12265 2.04210 2.11494 2.11781 2.04194 2.12267 1.92472 1.93041 1.92015 1.89625 1.89432 1.89727 1.92946 1.92640 1.92117 1.90369 1.88443 1.89786 2.10290 2.05538 2.12467 1.96032 2.19418 2.12824 2.02451 2.14018 2.10819 2.07660 2.08077 2.12548 2.05363 2.08152 2.14629 2.09808 2.07940 2.10571 1.91661 1.96392 1.88728 1.86302 1.89537 1.93672 1.82746 1.91891 1.93813 1.94369 1.92154 1.91304 -0.64544 -2.75188 1.46227 0.39125 -2.83908 2.63428 -0.47518 -2.59694 1.59655 -0.52365 -3.06789 0.01210 0.50266 -2.68051 2.51337 -0.66981 -1.55796 1.54205 -0.99996 1.09799 -3.08895 -3.07544 -0.97749 1.11876 1.00414 3.10209 -1.08485 -1.09024 1.01750 3.11259 1.00420 3.11193 -1.07616 -3.06200 -0.95426 1.14083 0.06756 -2.98161 3.09882 0.04964 -0.22607 2.89296 3.03112 -0.13303 -3.08377 0.02708 -0.05867 3.05219 -3.11345 0.05542 -0.06018 3.10870 -0.08984 3.07522 3.09526 -0.02286 3.01938 -0.27511 -0.08719 2.90151 -3.12843 0.07722 0.16305 -2.91449 -0.51575 2.62738 2.46580 -0.67426 -3.08252 -0.00596 0.03106 3.10762 -1.62597 2.58471 0.43942 1.51410 -0.55840 -2.70370 -0.00004 -0.00006 -0.00003 -0.00004 0.00005 0.00001 0.00013 -0.00003 0.00006 0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00008 -0.00020 0.00002 0.00000 0.00004 0.00006 -0.00009 0.00002 -0.00003 0.00000 0.00005 0.00003 -0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00007 -0.00006 -0.00001 0.00003 -0.00004 0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00007 0.00010 -0.00009 0.00010 -0.00003 0.00004 -0.00002 0.00000 -0.00002 0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00005 -0.00001 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00006 0.00009 0.00004 0.00000 0.00009 -0.00014 -0.00014 -0.00020 -0.00007 0.00000 -0.00001 -0.00008 0.00003 -0.00005 0.00002 0.00011 -0.00003 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00000 0.00014 0.00011 0.00006 -0.00001 0.00001 -0.00003 0.00003 -0.00005 0.00002 0.00000 0.00001 0.00002 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0.00059 0.00029 -0.00042 -0.00071 0.00034 0.00034 0.00009 0.00009 0.00386 0.00319 0.00285 0.00415 0.00349 0.00315 2.88027 2.62868 2.63007 2.77810 2.65914 1.87005 2.40357 2.87461 2.90257 2.92244 2.68629 2.76547 2.69562 2.66059 2.57611 2.07085 2.08538 2.08405 2.08791 2.08582 2.08754 2.08851 2.06525 2.72105 2.71209 2.83416 2.65951 2.07037 2.88069 2.08724 2.08221 2.08434 2.08213 2.08052 2.09112 2.06154 2.14610 1.92030 1.92034 1.81105 1.86314 1.96531 1.94073 1.95595 2.05730 2.07148 2.14880 2.12293 2.04194 2.11485 2.11837 2.04144 2.12259 1.92478 1.93039 1.92010 1.89628 1.89431 1.89727 1.92968 1.92621 1.92113 1.90364 1.88456 1.89780 2.10298 2.05538 2.12460 1.96040 2.19417 2.12818 2.02450 2.14019 2.10806 2.07671 2.08069 2.12545 2.05360 2.08160 2.14623 2.09805 2.07916 2.10598 1.91630 1.96448 1.88710 1.86344 1.89476 1.93680 1.82755 1.91905 1.93822 1.94379 1.92143 1.91276 -0.64155 -2.74810 1.46627 0.38865 -2.84120 2.63663 -0.47351 -2.59690 1.59635 -0.52364 -3.06657 0.01343 0.49987 -2.68356 2.51084 -0.67259 -1.56062 1.53914 -0.99938 1.09863 -3.08835 -3.07532 -0.97731 1.11890 1.00430 3.10231 -1.08467 -1.09188 1.01580 3.11067 1.00287 3.11055 -1.07777 -3.06346 -0.95578 1.13909 0.06756 -2.98210 3.09916 0.04950 -0.22481 2.89414 3.03201 -0.13222 -3.08385 0.02765 -0.05837 3.05313 -3.11425 0.05487 -0.06048 3.10864 -0.08954 3.07560 3.09584 -0.02221 3.01959 -0.27587 -0.08771 2.90001 -3.12836 0.07728 0.16406 -2.91349 -0.51517 2.62767 2.46538 -0.67497 -3.08218 -0.00562 0.03115 3.10771 -1.62211 2.58791 0.44227 1.51825 -0.55492 -2.70055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000033 0.009855 0.002162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.013868e-07 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 8 9 9 9 10 10 10 11 12 13 13 14 14 16 17 17 17 18 18 18 5 7 12 18 15 31 16 8 9 10 7 11 12 14 11 19 20 21 22 23 24 25 26 13 15 16 15 27 17 28 29 30 32 33 34 1.5242 1.3911 1.3919 1.4703 1.4072 0.9896 1.2718 1.5212 1.5358 1.5465 1.4215 1.4634 1.4265 1.4079 1.3632 1.0958 1.1035 1.1028 1.1049 1.1038 1.1047 1.1052 1.0929 1.4398 1.4352 1.4999 1.4073 1.0956 1.5244 1.1044 1.102 1.1029 1.1018 1.101 1.1065 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 12 15 1 1 1 8 8 9 7 7 11 1 1 6 5 5 11 5 5 5 20 20 21 5 5 5 23 23 24 6 6 8 2 2 6 12 12 15 7 7 15 3 3 13 4 4 13 16 16 16 28 28 29 2 2 2 32 32 33 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 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 17 17 17 18 18 18 18 18 18 7 18 31 8 9 10 9 10 10 11 12 12 6 14 14 11 19 19 20 21 22 21 22 22 23 24 25 24 25 25 8 26 26 6 13 13 15 16 16 15 27 27 13 14 14 13 17 17 28 29 30 29 30 30 32 33 34 33 34 34 118.0668 122.9311 110.0246 110.0045 103.7621 106.7703 112.6097 111.191 112.0725 117.8724 118.6825 123.1219 121.6188 117.0039 121.1772 121.3415 116.9944 121.6199 110.2786 110.6042 110.0162 108.6473 108.5367 108.7056 110.5499 110.3745 110.0751 109.0737 107.9699 108.7395 120.4875 117.7648 121.7346 112.3178 125.7171 121.9389 115.9959 122.623 120.7902 118.9807 119.2191 121.781 117.6645 119.2621 122.9732 120.211 119.1406 120.6483 109.8139 112.5242 108.133 106.7434 108.5965 110.9657 104.7056 109.9455 111.0465 111.3652 110.0962 109.6092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 7 7 7 5 5 18 18 12 12 12 31 31 1 1 9 9 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 11 11 12 12 7 7 12 12 7 7 11 11 1 1 6 6 5 5 19 19 2 2 6 6 12 12 16 16 12 12 15 15 7 7 27 27 4 4 4 13 13 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 5 5 5 7 7 12 12 18 18 18 15 15 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 11 11 11 11 12 12 12 12 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 17 17 17 17 17 8 9 10 6 14 6 13 32 33 34 13 14 11 19 11 19 11 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 1 14 1 14 8 26 8 26 2 13 2 13 15 27 15 27 6 26 6 26 15 16 15 16 3 14 3 14 4 17 4 17 3 13 3 13 28 29 30 28 29 -36.9812 -157.6713 83.7817 22.417 -162.6672 150.9331 -27.2259 -148.7938 91.4755 -30.0029 -175.7774 0.6934 28.8005 -153.582 144.0055 -38.3771 -89.2646 88.3529 -57.2937 62.91 -176.9837 -176.2097 -56.006 64.1003 57.5329 177.7366 -62.1571 -62.4659 58.2984 178.3382 57.5364 178.3006 -61.6596 -175.4394 -54.6751 65.3646 3.871 -170.8338 177.5492 2.8443 -12.9531 165.7544 173.6703 -7.6221 -176.6871 1.5516 -3.3613 174.8773 -178.3878 3.1755 -3.4481 178.1152 -5.1477 176.197 177.3455 -1.3098 172.9977 -15.7628 -4.9953 166.2442 -179.2459 4.4242 9.3418 -166.9881 -29.5506 150.5376 141.2799 -38.632 -176.6154 -0.3416 1.7795 178.0534 -93.1614 148.0931 25.1768 86.7514 -31.9942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 0 232.1473999999999 AuxInfo=1/0/N:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.705127 0.000000 4.717884 4.838543 0.000000 6.405462 3.337067 3.615693 0.000000 1.508429 4.992945 6.108235 7.288149 0.000000 2.424510 2.280835 4.158576 4.475548 2.903275 0.000000 1.342780 3.593962 3.657991 5.082172 2.486770 1.412634 0.000000 2.510026 4.026892 6.373665 6.790332 1.497559 2.427906 2.806680 0.000000 2.357184 5.973741 6.836060 8.345358 1.524872 3.952269 3.428768 2.513691 0.000000 2.360462 5.956876 6.803562 8.000605 1.524808 3.925536 3.408925 2.512071 2.551465 0.000000 2.839836 2.686404 5.609855 5.561086 2.498190 1.451908 2.458456 1.340724 3.545442 3.528638 0.000000 3.692082 1.358802 3.631421 3.135060 4.324525 1.422245 2.437579 3.739921 5.319403 5.281886 2.527900 0.000000 4.179977 2.488540 2.357953 2.372332 5.175040 2.472728 2.839208 4.900575 6.094807 6.056197 3.817351 1.409054 0.000000 2.324696 4.177804 2.393588 4.680889 3.743680 2.463659 1.410236 4.216615 4.502753 4.482277 3.769112 2.831954 2.483382 0.000000 3.587246 3.708589 1.370834 3.433043 4.877720 2.788442 2.392159 5.027183 5.693027 5.662752 4.239294 2.403222 1.418006 1.390067 0.000000 5.660119 3.116245 2.706022 1.213743 6.649305 3.870064 4.322048 6.279756 7.562697 7.498384 5.102308 2.575198 1.487025 3.802851 2.490054 0.000000 6.442526 4.223948 2.832237 2.372016 7.530771 4.878562 5.152701 7.266572 8.226711 8.507512 6.140548 3.687215 2.532689 4.424665 3.095251 1.500410 0.000000 6.073526 1.449454 5.262005 2.753164 6.437835 3.664353 4.879447 5.457358 7.405347 7.361776 4.117717 2.458109 3.003023 5.205846 4.407933 2.896754 3.903040 0.000000 3.479675 4.708602 7.452288 7.665504 2.184776 3.433090 3.892008 1.086733 2.855855 2.867155 2.129412 4.651745 5.892848 5.301330 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1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 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 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 1.13228 0.85936 0.94133 0.90921 0.99205 1.17161 1.29054 0.13949 0.38094 0.45832 1.13222 0.85944 0.93939 0.88255 1.12275 1.04766 1.29792 0.29129 0.22660 0.46452 1.13223 0.85950 0.94249 0.89291 1.17414 0.99332 1.31337 0.40663 0.21246 0.52467 1.13245 0.85921 0.97179 0.85994 1.30277 0.99660 1.10740 0.38744 0.31052 0.26670 1.17452 0.81381 0.75669 0.47933 0.75329 0.83081 0.91762 -0.01502 0.02255 0.04021 1.17414 0.81393 0.73870 0.43478 0.90425 0.90140 0.87273 -0.14126 -0.13413 0.25696 1.17437 0.81371 0.77436 0.31163 0.80295 0.96494 0.79540 -0.00661 0.01009 0.17287 1.17431 0.81407 0.74645 0.49234 0.95042 0.88912 0.79756 0.06153 0.05911 0.24863 1.17423 0.81424 0.72970 0.68078 0.91471 0.93258 0.87989 0.19934 0.23531 0.15465 1.17423 0.81424 0.72971 0.68011 0.91469 0.92720 0.88531 0.19989 0.22631 0.16227 1.17434 0.81401 0.75245 0.51722 0.92887 0.94793 0.75708 -0.00205 0.18890 0.23939 1.17438 0.81370 0.77112 0.33995 0.95938 0.78539 0.80816 -0.01752 0.01074 0.19807 1.17412 0.81393 0.73603 0.42013 0.90277 0.89034 0.89329 -0.05156 -0.03558 0.27690 1.17416 0.81410 0.73222 0.55815 0.89951 0.92496 0.87199 0.16747 0.25070 0.29582 1.17440 0.81383 0.77459 0.31962 0.87693 0.86181 0.81104 -0.03451 -0.10220 0.19025 1.17454 0.81373 0.79181 0.33489 0.92447 0.72353 0.84851 0.10076 0.10913 0.04718 1.17417 0.81424 0.72833 0.70146 0.91513 0.94419 0.89544 0.20427 0.23677 0.17943 1.17433 0.81421 0.75234 0.69527 0.74946 0.91309 0.98532 0.07489 0.18291 0.20107 0.51777 0.24071 0.51027 0.24952 0.51155 0.24935 0.51312 0.27700 0.51130 0.24804 0.51035 0.24975 0.51308 0.27665 0.51173 0.20873 0.51395 0.23171 0.49766 0.21228 0.50965 0.25341 0.50889 0.24742 0.47783 0.15431 0.51651 0.25722 0.50647 0.21660 0.51949 0.25818 -2.3361 -1.0829 1.9596 3.2358 -101.9181 -91.0886 -109.9089 -2.4180 8.3290 0.2322 -0.9462 9.8833 -8.9371 -2.4180 8.3290 0.2322 -42.0947 -57.3614 17.4622 39.3828 -4.3578 36.2311 6.9079 -13.2884 3.6270 3.2232 -4680.7171 -1125.2232 -391.5262 -171.2330 139.4236 -132.7658 42.1162 19.9184 67.1415 -983.1238 -902.3046 -310.2769 37.4476 4.3395 -33.3183 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:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.794703 0.000000 4.814786 4.941276 0.000000 6.418296 2.999618 4.023841 0.000000 1.524191 5.042998 6.154799 7.079816 0.000000 2.455511 2.340964 4.233567 4.328394 2.899442 0.000000 1.391140 3.657154 3.708927 5.053648 2.500738 1.421529 0.000000 2.494730 4.112503 6.461548 6.604793 1.521229 2.454416 2.834082 0.000000 2.407421 6.379298 7.212472 8.512818 1.535828 4.245545 3.686764 2.543487 0.000000 2.464727 5.544059 6.490272 7.214868 1.546452 3.572075 3.193081 2.531089 2.556423 0.000000 2.838337 2.756364 5.689544 5.361963 2.515889 1.463419 2.471322 1.363197 3.740762 3.342395 0.000000 3.737891 1.391875 3.721531 2.977090 4.315788 1.426481 2.449916 3.769389 5.667305 4.829086 2.541220 0.000000 4.260731 2.519955 2.432126 2.405613 5.192424 2.506175 2.870735 4.960458 6.492379 5.611864 3.860709 1.439802 0.000000 2.386655 4.217775 2.428332 4.790064 3.761974 2.464785 1.407917 4.240840 4.786268 4.266787 3.773056 2.836079 2.497779 0.000000 3.675442 3.759977 1.407176 3.620130 4.912723 2.826700 2.425468 5.089560 6.061360 5.337434 4.282641 2.438073 1.435184 1.407342 0.000000 5.741156 3.081324 2.864068 1.271836 6.626254 3.879445 4.352321 6.307151 7.968490 6.917906 5.116631 2.578978 1.499883 3.851348 2.552102 0.000000 6.701340 4.459588 2.753209 2.414420 7.775541 5.121230 5.350410 7.572882 9.015663 8.137345 6.423611 3.909155 2.627618 4.532340 3.127882 1.524367 0.000000 6.098549 1.470271 5.390182 2.791760 6.446902 3.685035 4.897419 5.470052 7.720164 7.009813 4.109123 2.514760 3.084643 5.215955 4.460160 3.037297 4.148423 0.000000 3.458550 4.795584 7.542030 7.466086 2.242403 3.463477 3.921735 1.095850 2.756873 3.097711 2.150721 4.685136 5.956589 5.325479 6.163046 7.253790 8.547559 6.075959 0.000000 2.609518 7.099665 7.232765 8.963592 2.179769 4.841143 3.996540 3.494323 1.103542 2.789219 4.595472 6.230563 6.867137 4.858267 6.224952 8.343226 9.296290 8.449733 3.819228 0.000000 2.663377 6.387795 7.246769 8.643543 2.183371 4.341659 3.829633 2.776795 1.102831 3.514422 3.822608 5.710038 6.527872 4.875207 6.106755 8.016982 8.979502 7.617483 2.934192 1.792291 0.000000 3.394380 6.910676 8.203495 9.194234 2.177418 4.942942 4.591225 2.832045 1.104869 2.822677 4.173869 6.362939 7.315834 5.776682 7.006057 8.760584 9.893400 8.267707 2.635541 1.792702 1.794024 0.000000 2.727232 4.884298 5.939149 6.308872 2.192748 3.134561 2.955353 2.770458 3.511666 1.103765 3.139832 4.187981 4.926442 3.937029 4.791672 6.117366 7.392513 6.341484 3.487169 3.782279 4.351675 3.843747 0.000000 2.689730 6.387705 6.557804 7.779015 2.191194 4.292471 3.581813 3.489342 2.772114 1.104672 4.293651 5.512739 6.081343 4.389229 5.565576 7.386871 8.490273 7.835648 4.064991 2.548177 3.783187 3.129502 1.798747 0.000000 3.439745 6.077212 7.539462 7.923722 2.187761 4.327634 4.177685 2.796525 2.852414 1.105197 3.773598 5.567340 6.489611 5.329841 6.349669 7.749266 9.042678 7.541470 2.979252 3.203082 3.858647 2.672477 1.786747 1.796167 0.000000 3.916496 2.409908 6.291069 5.315328 3.522932 2.196842 3.438657 2.149414 4.635250 4.277238 1.092893 2.765089 4.192666 4.630826 4.902133 5.244911 6.587459 3.590077 2.512671 5.569074 4.625400 4.927337 4.009443 5.288623 4.539641 0.000000 2.590620 5.311379 2.688774 5.727735 4.073092 3.448642 2.165287 4.858239 4.843965 4.518108 4.630727 3.931516 3.493718 1.095583 2.192037 4.733548 5.199284 6.292946 5.912232 4.673923 4.945362 5.890506 4.351515 4.376917 5.617675 5.565436 0.000000 6.895608 5.220944 2.476224 2.963377 8.039984 5.584038 5.599501 8.022346 9.276393 8.258275 6.967900 4.501310 3.112242 4.604347 3.239770 2.164452 1.104447 5.092909 9.046138 9.439318 9.322220 10.181756 7.490793 8.485335 9.204844 7.256358 5.103627 0.000000 6.533377 4.702903 2.588996 3.282282 7.708200 5.138584 5.244178 7.538443 8.821228 8.251012 6.436537 4.053924 2.797011 4.354671 3.034881 2.196584 1.101962 4.393181 8.510391 9.085190 8.665605 9.751669 7.626029 8.575888 9.195834 6.638588 4.937667 1.770695 0.000000 7.680376 4.861605 3.848281 2.531816 8.676305 5.917321 6.308363 8.346157 9.948124 9.028262 7.122657 4.596757 3.484543 5.585920 4.186386 2.141649 1.102934 4.240870 9.270282 10.286849 9.896246 10.787767 8.239999 9.442466 9.882995 7.143797 6.291153 1.792539 1.816738 0.000000 4.732749 5.717140 0.989592 4.972490 6.159023 4.665140 3.851570 6.682767 7.078768 6.468816 6.087623 4.414929 3.264515 2.452160 1.978158 3.840611 3.689063 6.279089 7.769637 6.953473 7.129338 8.108353 6.026181 6.376353 7.555730 6.807929 2.281489 3.283961 3.436099 4.768213 0.000000 6.606147 2.048942 6.417524 3.825805 6.763890 4.225281 5.535121 5.597279 7.953363 7.401220 4.288697 3.303560 4.096218 6.036124 5.421352 4.138052 5.198292 1.101818 6.021511 8.783307 7.792759 8.394790 6.809982 8.311888 7.809793 3.525727 7.112805 6.172166 5.375327 5.214616 7.278129 0.000000 6.758190 2.116171 5.535845 2.166467 7.120611 4.335013 5.494409 6.217376 8.482152 7.491125 4.865730 3.044852 3.333336 5.682410 4.766892 2.833179 3.925345 1.100960 6.850158 9.163531 8.476731 9.021316 6.700503 8.285592 8.017051 4.390581 6.748931 4.804646 4.419084 3.827650 6.476958 1.819334 0.000000 6.140863 2.134159 4.932050 2.946715 6.703274 3.890225 4.904652 5.842531 7.887787 7.410200 4.508234 2.688633 2.892965 5.010819 4.148974 2.802940 3.594259 1.106533 6.516227 8.559963 7.672286 8.540810 6.808687 8.154677 8.047609 4.127988 6.029544 4.629997 3.615997 3.702532 5.822710 1.810040 1.803947 0.000000 0.8064675 0.2683161 0.2173811 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 9870 NPrTT= 50512 LenC2= 8884 LenP2D= 29107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.500435326750 -842.629566510032 -0.129131183282 -842.755518841857 -0.125952331825 -841.727110970895 1.028407870962 -842.743811818666 -1.016700847771 -842.859834739686 -0.116022921020 -842.862850375533 -0.003015635848 -842.863354914289 -0.000504538756 -842.863452384012 -0.000097469723 -842.863458231271 -0.000005847259 -842.863389963678 0.000068267593 -842.863390090821 -0.000000127142 -842.863390438302 -0.000000347481 -842.863390593391 -0.000000155089 -842.863390618694 -0.000000025303 -842.863390619675 -0.000000000981 -842.863390619866 -0.000000000191 -842.863390619857 0.000000000009 -842.863390619870 -0.000000000013 -842.863390620 19 8.399413068942e+02 -4.669334228524e+03 1.636534430037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.19110721e-01 -4.26058446e-01 7.70951568e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 -0.019687971 -0.007345862 0.001344115 0.002667697 0.016589711 -0.001239378 0.018622604 -0.029159378 -0.000979440 0.032751793 0.033020305 -0.061917447 -0.000943964 -0.015044874 0.001290534 -0.000044908 -0.010660786 -0.000358445 0.026201793 0.001530840 -0.000656966 -0.015997636 0.000605969 0.000327685 -0.007628714 0.000794365 0.008011522 -0.007248832 -0.000286008 -0.008388806 0.018277842 0.010715395 -0.000420842 -0.016727628 -0.010693223 -0.000684178 -0.006658751 -0.001515819 -0.000256162 -0.004188268 0.010849483 -0.000888987 -0.006700363 0.006228683 0.004219271 -0.019245246 -0.031002675 0.048997121 0.014639076 -0.008446958 0.011001929 -0.007341721 0.013731339 -0.007870186 -0.003870091 0.005320745 -0.000366126 -0.000685065 -0.004249072 -0.002839285 0.003237000 0.002574803 0.001791251 -0.006292969 0.003941612 -0.000516096 0.003124974 0.002278956 -0.001983590 -0.000773032 -0.003963655 0.003403369 -0.006348302 0.004013609 0.000009061 -0.002116208 0.000048492 0.000063408 -0.001880219 -0.007621482 0.000087516 -0.002347284 0.000680588 -0.000458139 -0.004149517 0.001735896 0.004524851 0.002519820 0.003416126 -0.003111144 0.001055744 0.005496612 -0.000484492 0.006674403 0.004367823 0.001307783 0.003722477 0.001878327 0.002429424 0.007381466 0.000170111 0.004610869 0.061917447 0.012372234 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -842.883222271264 -842.883279171032 -0.000056899768 -842.883276667100 0.000002503933 -842.883279930353 -0.000003263253 -842.883361928083 -0.000081997730 -842.883361788867 0.000000139215 -842.883362214515 -0.000000425647 -842.883362283628 -0.000000069113 -842.883362323365 -0.000000039737 -842.883362324042 -0.000000000678 -842.883362324114 -0.000000000072 -842.883362324094 0.000000000020 -842.883362324111 -0.000000000017 -842.883362324 13 8.388478491814e+02 -4.637976032760e+03 1.621552227094e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882017. IVT= 155994 IEndB= 155994 NGot= 402653184 MDV= 147602860 LenX= 147602860 LenY= 147557475 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= 22578 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 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 -18.806623 -18.794102 -18.793231 -18.740524 -9.986944 -9.983655 -9.980995 -9.978112 -9.976007 -9.940665 -9.919858 -9.914019 -9.909863 -9.907935 -9.904519 -9.892842 -9.891267 -9.882947 -0.986107 -0.971519 -0.969091 -0.934542 -0.786328 -0.751580 -0.721299 -0.693462 -0.672709 -0.646760 -0.631042 -0.629769 -0.584603 -0.568567 -0.548902 -0.521342 -0.502938 -0.471329 -0.457059 -0.446566 -0.441399 -0.417554 -0.411389 -0.409141 -0.394908 -0.389667 -0.387129 -0.380059 -0.370005 -0.365398 -0.354200 -0.351813 -0.348785 -0.341690 -0.338699 -0.333063 -0.321841 -0.317733 -0.308474 -0.305489 -0.295667 -0.274865 -0.269916 -0.253039 -0.237886 -0.199987 -0.191168 -0.180198 -0.076254 -0.059721 -0.018829 0.017541 0.022290 0.039479 0.052145 0.087726 0.090407 0.101631 0.110646 0.116256 0.119072 0.129935 0.132941 0.139825 0.148411 0.151999 0.160625 0.166648 0.169898 0.173539 0.179753 0.183549 0.185097 0.188723 0.194223 0.197227 0.200709 0.213791 0.218326 0.227207 0.229315 0.237067 0.245691 0.253203 0.261455 0.270194 0.279497 0.286489 0.296530 0.299232 0.303871 0.314651 0.322549 0.325744 0.337816 0.341420 0.353722 0.357260 0.365681 0.370559 0.371503 0.382902 0.387190 0.391478 0.397821 0.408905 0.411197 0.415878 0.422302 0.437137 0.439969 0.446402 0.458959 0.468257 0.490552 0.506155 0.509128 0.517594 0.537530 0.551140 0.563306 0.573346 0.596998 0.608201 0.618248 0.621855 0.652261 0.672821 0.701020 0.703775 0.713388 0.734373 0.787499 0.801936 0.814586 0.835262 0.842541 0.860499 0.871207 0.888543 0.893830 0.910640 0.925342 0.931901 0.955593 0.963340 0.979605 0.984528 1.020127 1.038499 1.048989 1.057921 1.068343 1.074338 1.092693 1.104039 1.111013 1.119653 1.127491 1.136169 1.139235 1.145282 1.166810 1.183508 1.192026 1.239151 1.254765 1.268283 1.291387 1.342114 1.382454 1.439272 1.675717 1.693718 1.791773 1.818403 22.279069 22.479914 22.510688 22.535911 22.544334 22.576261 22.599316 22.629885 22.634159 22.643639 22.697592 22.714744 22.744919 22.793167 41.500991 41.551387 41.566246 41.580468 29.116600 29.115890 29.116389 29.117022 15.956481 15.956924 15.956049 15.961336 15.954455 15.958186 15.953252 15.952080 15.952510 15.954384 15.954896 15.955610 15.955721 15.954654 2.566273 2.488567 2.529422 2.632089 1.656494 1.587581 1.657835 1.740756 1.594699 1.562285 1.575252 1.460573 1.743949 1.641812 1.557729 1.749203 1.602717 1.375986 1.663150 1.565988 1.694598 1.260438 1.252193 1.316344 1.299616 1.309056 1.166103 1.262016 1.354889 1.319047 1.334746 1.232116 1.570239 1.501446 1.774604 1.612817 1.405616 1.426355 1.893724 1.492896 1.867735 1.823849 2.043081 1.627470 1.996474 1.839260 2.285896 1.666497 1.998299 1.647191 1.753173 1.746791 1.540060 2.207574 2.119887 1.566893 1.260909 1.408964 1.472673 1.307450 1.281508 1.320617 1.383562 1.299236 1.110838 1.571699 1.365593 1.465640 1.322979 1.344397 1.386284 1.446620 1.226060 1.353558 1.399038 1.427565 1.491121 1.480479 1.944851 1.501376 1.380334 1.546848 1.462604 1.632746 1.768075 1.285920 1.667887 1.420983 1.259277 1.465799 1.731151 1.536611 1.516474 1.649935 1.722153 1.967089 1.648721 1.947365 1.783589 1.844232 2.108266 1.954876 1.986164 2.047810 2.046642 2.756289 1.652514 1.977475 2.355735 2.122272 1.901680 2.142670 1.866011 1.807413 2.539568 1.849613 1.915148 2.404910 2.008254 2.074187 2.056016 2.080826 2.933063 2.324817 2.930266 2.229489 2.234440 2.533399 2.437249 2.369415 2.502044 2.409217 2.729646 2.043097 2.614789 2.841778 2.587164 3.036250 2.643078 2.874509 2.760472 2.705296 2.752389 2.961694 3.009241 3.076815 2.987017 2.926529 2.863704 2.779716 2.761898 2.812560 2.651737 2.590428 2.659823 2.739027 2.694350 2.713768 2.717169 2.770568 2.705564 2.713757 3.033290 2.844201 2.866137 2.786261 3.067074 2.903050 2.964216 2.914983 2.974304 2.970181 5.162325 5.143756 5.337618 5.459070 57.410116 57.408207 57.396793 57.410903 57.400318 57.405235 57.408044 57.392657 57.383301 57.385825 57.403528 57.399378 57.397219 57.384061 105.846057 105.844672 105.841951 105.840578 8.388478491814D+02 PT5870.800S 2017-12-10T13:51:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 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 -0.275128 -0.264335 -0.451725 -0.194808 0.226186 0.178512 0.186289 -0.233526 -0.715431 -0.713962 -0.318149 0.156645 -0.020363 -0.689071 0.314234 0.131446 -0.793427 -0.542907 0.241517 0.240205 0.239102 0.209887 0.240668 0.239900 0.210276 0.279540 0.254338 0.290066 0.236936 0.243696 0.367859 0.226270 0.276929 0.222333 0.00000 -9.98366 -9.98100 -9.97811 -9.97601 -9.94066 -9.91986 -9.91402 -9.90986 -9.90793 -9.90452 -9.89284 -9.89127 -9.88295 -0.98611 -0.97152 -0.96909 -0.93454 -0.78633 -0.75158 -0.72130 -0.69346 -0.67271 -0.64676 -0.63104 -0.62977 -0.58460 -0.56857 -0.54890 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-0.15638 0.00956 -0.03405 0.08731 0.26058 0.36526 -0.16730 -0.01419 -0.02596 -0.12259 0.07091 -0.10399 -0.04486 0.03064 0.01328 -0.01579 -0.00931 0.02657 0.01370 0.01450 -0.00438 0.01735 -0.02999 0.03362 -0.01693 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 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 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 1.13237 0.85929 0.94603 0.92284 0.96914 1.20675 1.24040 0.17031 0.40419 0.43093 1.13227 0.85945 0.93928 0.89542 1.14484 1.03237 1.26601 0.30998 0.23656 0.45330 1.13230 0.85943 0.94728 0.90454 1.16361 1.00030 1.29222 0.40459 0.22646 0.51085 1.13254 0.85916 0.97296 0.87981 1.33499 1.01757 1.01454 0.44515 0.31269 0.27538 1.17457 0.81386 0.75229 0.50211 0.77022 0.83506 0.87189 -0.01574 0.02926 0.03430 1.17420 0.81392 0.74062 0.45521 0.90511 0.89530 0.85745 -0.11569 -0.13551 0.22881 1.17443 0.81375 0.77233 0.34033 0.79258 0.94086 0.80215 -0.01345 0.01241 0.16078 1.17438 0.81409 0.74834 0.51333 0.93904 0.88270 0.78168 0.07736 0.03946 0.25620 1.17424 0.81427 0.72721 0.70250 0.87918 0.93042 0.90731 0.15496 0.22982 0.19655 1.17426 0.81426 0.72744 0.69028 0.92940 0.91785 0.86293 0.23434 0.20946 0.13267 1.17438 0.81403 0.75347 0.52395 0.92010 0.94154 0.75326 0.00962 0.17395 0.23928 1.17446 0.81372 0.76926 0.37572 0.94518 0.77781 0.79048 0.01626 0.01927 0.18219 1.17422 0.81393 0.73625 0.47159 0.89549 0.87684 0.87007 -0.02955 -0.04895 0.23079 1.17420 0.81411 0.73364 0.56493 0.89274 0.91843 0.86662 0.14830 0.25115 0.28426 1.17447 0.81384 0.77114 0.37551 0.86497 0.84299 0.80738 -0.00746 -0.08494 0.18113 1.17465 0.81380 0.78874 0.37285 0.91444 0.74879 0.78507 0.07369 0.12408 0.07490 1.17422 0.81424 0.72961 0.70152 0.88413 0.92909 0.91863 0.17532 0.19445 0.21117 1.17437 0.81429 0.75044 0.69634 0.77786 0.88763 0.96287 0.10468 0.16610 0.19228 0.51356 0.25519 0.50902 0.25912 0.50870 0.25205 0.50868 0.28605 0.50917 0.24691 0.50895 0.26346 0.50816 0.27427 0.51136 0.21720 0.50867 0.24479 0.50136 0.24046 0.50755 0.25822 0.50629 0.25931 0.48193 0.15192 0.51429 0.25873 0.50588 0.21076 0.51203 0.27226 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.282248 -0.269486 -0.441582 -0.244775 0.232178 0.180586 0.203836 -0.226599 -0.716464 -0.692893 -0.303568 0.135637 0.009312 -0.648375 0.260969 0.129006 -0.732398 -0.526856 0.231253 0.231862 0.239248 0.205276 0.243925 0.227594 0.217575 0.271446 0.246547 0.258181 0.234224 0.234400 0.366150 0.226978 0.283355 0.215710 0.00000 -8.74658659e-01 -5.20703524e-01 9.74761733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2232 -1.3235 2.4776 3.5823 -97.7764 -91.2989 -113.0777 -2.8726 10.0975 1.9905 2.9413 9.4188 -12.3600 -2.8726 10.0975 1.9905 -15.1698 -51.9147 1.6361 38.2407 -4.0458 17.5740 6.0320 -22.1871 14.2472 4.7040 -4591.1800 -1155.3533 -439.6418 -130.1662 198.5979 -84.6284 72.3010 134.7436 118.2605 -994.0804 -939.1131 -313.9880 72.6139 54.8943 -43.1399 0 -842.8833623 4.342E-9 6.593E-5 2.1867521,7.002625,-9.1893771,-2.1357365,7.5072228,1.4798713 C01 [X(C14H16O4)] -0.8746587 -0.5207035 0.9747617 @ 0.000032565 0.000005353 -0.000119814 0.000032758 0.000000883 0.000019128 0.000058509 -0.000011029 0.000021325 0.000048092 0.000107338 -0.000066542 0.000021897 0.000071854 0.000063817 0.000062712 -0.000008463 -0.000026572 -0.000071828 -0.000034850 0.000057424 0.000011418 -0.000063441 0.000007700 -0.000048430 -0.000017142 0.000045866 0.000018800 -0.000008041 -0.000052721 0.000034076 0.000041764 -0.000027055 -0.000071627 0.000064022 0.000018585 0.000163381 0.000032971 0.000041307 -0.000035867 0.000067719 0.000027589 0.000000885 0.000054515 -0.000053880 -0.000275353 -0.000280967 0.000031533 -0.000048761 0.000092183 0.000315581 -0.000057238 0.000020449 -0.000109854 0.000000272 -0.000008014 -0.000029831 0.000001416 0.000013794 -0.000000219 0.000000326 0.000005509 -0.000012769 0.000000401 -0.000001765 -0.000009284 -0.000011464 -0.000011659 -0.000000975 0.000002813 -0.000002473 0.000005877 -0.000002559 -0.000009761 0.000023082 -0.000008870 -0.000003557 0.000004937 0.000008445 -0.000004036 0.000003776 0.000028594 -0.000017577 -0.000107442 0.000042518 -0.000007582 -0.000077872 0.000022116 -0.000005893 -0.000037750 -0.000009636 -0.000014263 -0.000008296 -0.000002533 -0.000037747 0.000000204 0.000027955 -0.000000863 0.000016952 0.000024213 -0.000029228 0.000036191 232.1473999999999 AuxInfo=1/0/N:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000225062 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1473999999999 0 1 AuxInfo=1/0/N:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32661.inp" -scrdir="/scratch/" chk=000225062-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 000225062 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 16 16 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000306 0.000069 0.015638 0.005559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.268777e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1334.6926161720 212 496 212 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.1473999999999 AuxInfo=1/0/N:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.794702 0.000000 4.814786 4.941277 0.000000 6.418296 2.999618 4.023841 0.000000 1.524190 5.042997 6.154799 7.079815 0.000000 2.455511 2.340963 4.233567 4.328393 2.899442 0.000000 1.391141 3.657154 3.708927 5.053647 2.500738 1.421529 0.000000 2.494730 4.112503 6.461548 6.604793 1.521228 2.454416 2.834082 0.000000 2.407421 6.379298 7.212472 8.512817 1.535829 4.245546 3.686764 2.543487 0.000000 2.464727 5.544059 6.490272 7.214867 1.546452 3.572075 3.193082 2.531088 2.556423 0.000000 2.838337 2.756363 5.689545 5.361963 2.515889 1.463420 2.471322 1.363198 3.740762 3.342395 0.000000 3.737890 1.391875 3.721532 2.977090 4.315787 1.426480 2.449915 3.769389 5.667305 4.829086 2.541220 0.000000 4.260732 2.519956 2.432125 2.405613 5.192423 2.506175 2.870735 4.960459 6.492380 5.611864 3.860709 1.439802 0.000000 2.386655 4.217775 2.428333 4.790063 3.761973 2.464785 1.407916 4.240839 4.786267 4.266787 3.773055 2.836079 2.497779 0.000000 3.675441 3.759977 1.407177 3.620130 4.912722 2.826700 2.425468 5.089560 6.061359 5.337434 4.282641 2.438073 1.435184 1.407342 0.000000 5.741155 3.081324 2.864068 1.271836 6.626253 3.879444 4.352320 6.307151 7.968490 6.917905 5.116631 2.578978 1.499882 3.851348 2.552102 0.000000 6.701339 4.459587 2.753209 2.414419 7.775540 5.121230 5.350410 7.572881 9.015663 8.137345 6.423611 3.909155 2.627617 4.532340 3.127882 1.524367 0.000000 6.098548 1.470271 5.390182 2.791760 6.446901 3.685035 4.897418 5.470052 7.720163 7.009812 4.109123 2.514760 3.084643 5.215955 4.460160 3.037297 4.148423 0.000000 3.458550 4.795583 7.542030 7.466085 2.242403 3.463478 3.921735 1.095850 2.756874 3.097712 2.150721 4.685136 5.956590 5.325478 6.163046 7.253790 8.547559 6.075959 0.000000 2.609518 7.099665 7.232766 8.963592 2.179769 4.841144 3.996541 3.494323 1.103542 2.789220 4.595473 6.230563 6.867137 4.858267 6.224952 8.343225 9.296289 8.449733 3.819229 0.000000 2.663377 6.387795 7.246769 8.643542 2.183371 4.341659 3.829633 2.776795 1.102832 3.514422 3.822608 5.710038 6.527872 4.875207 6.106755 8.016981 8.979501 7.617482 2.934192 1.792292 0.000000 3.394380 6.910675 8.203495 9.194234 2.177418 4.942942 4.591225 2.832045 1.104869 2.822678 4.173869 6.362938 7.315834 5.776681 7.006056 8.760583 9.893400 8.267707 2.635542 1.792702 1.794024 0.000000 2.727231 4.884298 5.939149 6.308871 2.192747 3.134561 2.955353 2.770458 3.511666 1.103764 3.139832 4.187980 4.926442 3.937028 4.791672 6.117365 7.392513 6.341483 3.487170 3.782278 4.351675 3.843747 0.000000 2.689730 6.387705 6.557804 7.779014 2.191194 4.292471 3.581813 3.489342 2.772114 1.104672 4.293651 5.512738 6.081343 4.389228 5.565575 7.386870 8.490272 7.835648 4.064992 2.548177 3.783187 3.129502 1.798746 0.000000 3.439745 6.077211 7.539463 7.923722 2.187761 4.327634 4.177686 2.796525 2.852414 1.105196 3.773598 5.567339 6.489612 5.329840 6.349669 7.749265 9.042677 7.541470 2.979253 3.203082 3.858648 2.672478 1.786747 1.796167 0.000000 3.916496 2.409907 6.291070 5.315327 3.522932 2.196841 3.438657 2.149414 4.635251 4.277238 1.092892 2.765088 4.192666 4.630825 4.902133 5.244911 6.587458 3.590077 2.512671 5.569075 4.625400 4.927337 4.009443 5.288623 4.539642 0.000000 2.590620 5.311379 2.688775 5.727734 4.073091 3.448643 2.165287 4.858239 4.843965 4.518109 4.630728 3.931516 3.493718 1.095583 2.192037 4.733548 5.199284 6.292946 5.912233 4.673923 4.945362 5.890506 4.351514 4.376917 5.617675 5.565436 0.000000 6.895608 5.220945 2.476224 2.963377 8.039983 5.584038 5.599500 8.022346 9.276394 8.258275 6.967900 4.501310 3.112242 4.604348 3.239770 2.164452 1.104448 5.092909 9.046138 9.439318 9.322220 10.181756 7.490793 8.485335 9.204843 7.256358 5.103627 0.000000 6.533377 4.702902 2.588996 3.282282 7.708199 5.138584 5.244178 7.538442 8.821228 8.251012 6.436536 4.053924 2.797010 4.354671 3.034881 2.196584 1.101961 4.393180 8.510391 9.085190 8.665604 9.751668 7.626028 8.575888 9.195833 6.638587 4.937667 1.770695 0.000000 7.680376 4.861605 3.848281 2.531816 8.676305 5.917321 6.308362 8.346157 9.948124 9.028262 7.122657 4.596757 3.484542 5.585920 4.186386 2.141650 1.102934 4.240870 9.270282 10.286849 9.896246 10.787767 8.239999 9.442465 9.882995 7.143796 6.291152 1.792539 1.816738 0.000000 4.732749 5.717140 0.989592 4.972489 6.159023 4.665140 3.851570 6.682767 7.078768 6.468817 6.087624 4.414929 3.264515 2.452161 1.978157 3.840610 3.689063 6.279088 7.769637 6.953473 7.129338 8.108353 6.026180 6.376352 7.555729 6.807929 2.281489 3.283961 3.436099 4.768212 0.000000 6.606147 2.048942 6.417524 3.825805 6.763890 4.225280 5.535120 5.597279 7.953363 7.401219 4.288697 3.303560 4.096218 6.036124 5.421352 4.138051 5.198292 1.101818 6.021511 8.783307 7.792758 8.394790 6.809982 8.311888 7.809793 3.525726 7.112805 6.172166 5.375326 5.214616 7.278129 0.000000 6.758190 2.116172 5.535845 2.166466 7.120610 4.335012 5.494408 6.217376 8.482152 7.491124 4.865730 3.044852 3.333336 5.682410 4.766892 2.833179 3.925344 1.100961 6.850159 9.163531 8.476730 9.021316 6.700503 8.285592 8.017051 4.390580 6.748931 4.804645 4.419083 3.827650 6.476958 1.819334 0.000000 6.140863 2.134159 4.932050 2.946715 6.703274 3.890224 4.904652 5.842531 7.887786 7.410200 4.508233 2.688634 2.892966 5.010819 4.148974 2.802940 3.594259 1.106533 6.516227 8.559963 7.672285 8.540810 6.808687 8.154677 8.047609 4.127987 6.029545 4.629998 3.615997 3.702532 5.822711 1.810039 1.803948 0.000000 C14H16O4 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 0 232.1473999999999 AuxInfo=1/0/N:17,9,10,18,11,8,14,16,6,15,7,13,12,5,4,3,2,1/E:(2,3)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:34OOOO1CC3C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;s1;;s1s6;s5;s5;s5;s6s8;s2s6;s12;s7;s3s13s14;s4s13;s16;s2;s8;s9;s9;s9;s10;s10;s10;s11;s14;s17;s17;s17;s3;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8064675 0.2683161 0.2173811 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= 9870 NPrTT= 50512 LenC2= 8884 LenP2D= 29107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 2.28D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 206 206 206 206 206 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -842.525765976078 -842.637111713157 -0.111345737078 -842.684483170501 -0.047371457345 -841.507782473593 1.176700696908 -842.764073251908 -1.256290778315 -842.836514663452 -0.072441411544 -842.881016762518 -0.044502099066 -842.882849905905 -0.001833143387 -842.883257873700 -0.000407967795 -842.883309434913 -0.000051561213 -842.883311518259 -0.000002083346 -842.883354727050 -0.000043208791 -842.883354724467 0.000000002583 -842.883354952347 -0.000000227880 -842.883355060998 -0.000000108651 -842.883355085590 -0.000000024592 -842.883355086669 -0.000000001080 -842.883355086821 -0.000000000151 -842.883355086794 0.000000000026 -842.883355086829 -0.000000000034 -842.883355087 20 8.388478176434e+02 -4.637975994608e+03 1.621552205706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882369. IVT= 156346 IEndB= 156346 NGot= 402653184 MDV= 147602508 LenX= 147602508 LenY= 147557123 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259736105. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 9.64D-15 1.00D-09 XBig12= 6.97D+02 1.72D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 9.64D-15 1.00D-09 XBig12= 2.17D+02 1.85D+00. 102 vectors produced by pass 2 Test12= 9.64D-15 1.00D-09 XBig12= 1.04D+00 8.90D-02. 102 vectors produced by pass 3 Test12= 9.64D-15 1.00D-09 XBig12= 3.77D-04 1.36D-03. 65 vectors produced by pass 4 Test12= 9.64D-15 1.00D-09 XBig12= 3.82D-08 2.48D-05. 10 vectors produced by pass 5 Test12= 9.64D-15 1.00D-09 XBig12= 4.90D-12 2.42D-07. 2 vectors produced by pass 6 Test12= 9.64D-15 1.00D-09 XBig12= 1.74D-15 2.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 485 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.807 4.207 176.475 -2.256 2.351 99.891 495.443 0.909 365.664 -22.614 24.813 167.199 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2309.800S 2017-12-10T14:00:51.000+01:00 -18.80662 -18.79411 -18.79323 -18.74052 -9.98694 -9.98365 -9.98100 -9.97811 -9.97601 -9.94066 -9.91986 -9.91402 -9.90987 -9.90794 -9.90452 -9.89284 -9.89126 -9.88295 -0.98611 -0.97152 -0.96909 -0.93454 -0.78633 -0.75158 -0.72130 -0.69346 -0.67271 -0.64676 -0.63104 -0.62977 -0.58460 -0.56857 -0.54890 -0.52134 -0.50294 -0.47133 -0.45706 -0.44657 -0.44140 -0.41755 -0.41139 -0.40914 -0.39491 -0.38967 -0.38713 -0.38006 -0.37001 -0.36540 -0.35420 -0.35181 -0.34879 -0.34169 -0.33870 -0.33306 -0.32184 -0.31773 -0.30847 -0.30549 -0.29567 -0.27487 -0.26992 -0.25304 -0.23789 -0.19999 -0.19117 -0.18020 -0.07626 -0.05972 -0.01883 0.01754 0.02229 0.03948 0.05214 0.08773 0.09040 0.10163 0.11064 0.11625 0.11906 0.12992 0.13295 0.13982 0.14842 0.15200 0.16062 0.16663 0.16990 0.17355 0.17975 0.18355 0.18507 0.18871 0.19422 0.19723 0.20071 0.21378 0.21834 0.22720 0.22931 0.23707 0.24570 0.25321 0.26144 0.27020 0.27950 0.28644 0.29653 0.29922 0.30388 0.31464 0.32255 0.32571 0.33782 0.34142 0.35375 0.35724 0.36568 0.37054 0.37150 0.38289 0.38721 0.39149 0.39784 0.40889 0.41120 0.41588 0.42230 0.43714 0.44000 0.44640 0.45895 0.46827 0.49055 0.50615 0.50914 0.51757 0.53750 0.55114 0.56332 0.57338 0.59700 0.60816 0.61825 0.62188 0.65227 0.67280 0.70104 0.70376 0.71339 0.73435 0.78748 0.80192 0.81459 0.83528 0.84256 0.86049 0.87119 0.88855 0.89382 0.91062 0.92532 0.93191 0.95559 0.96334 0.97961 0.98450 1.02012 1.03854 1.04896 1.05792 1.06833 1.07435 1.09270 1.10403 1.11102 1.11965 1.12747 1.13616 1.13923 1.14529 1.16682 1.18343 1.19200 1.23914 1.25480 1.26823 1.29138 1.34210 1.38245 1.43930 1.67573 1.69372 1.79178 1.81839 22.27907 22.47991 22.51069 22.53591 22.54433 22.57626 22.59931 22.62989 22.63416 22.64364 22.69759 22.71474 22.74492 22.79316 41.50099 41.55139 41.56625 41.58046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O O O 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 -0.282116 -0.269462 -0.441576 -0.244812 0.231794 0.180954 0.203444 -0.226445 -0.716336 -0.692761 -0.303602 0.135460 0.009202 -0.648212 0.261041 0.129096 -0.732441 -0.526889 0.231227 0.231842 0.239245 0.205253 0.243918 0.227589 0.217557 0.271450 0.246505 0.258208 0.234237 0.234414 0.366145 0.226983 0.283354 0.215731 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 -0.282116 -0.269462 -0.075431 -0.244812 0.231794 0.180954 0.203444 0.004782 -0.039996 -0.003697 -0.032152 0.135460 0.009202 -0.401707 0.261041 0.129096 -0.005581 0.199180 0.00000 9.58553243e-01 -6.43198157e-01 -8.08615475e-01 2.65807439e+02 4.20689578e+00 1.76475176e+02 -2.25580205e+00 2.35061599e+00 9.98906122e+01 -9.2335 -0.0007 0.0003 0.0006 5.6685 9.1443 41.5992 53.3590 80.1768 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5890 53.3380 80.1746 84.9125 122.4169 158.2008 168.6903 192.0320 197.1974 212.3430 226.4669 232.5818 241.4223 262.6262 269.7495 294.3094 305.8129 327.6714 351.4876 367.6592 383.4546 410.5539 425.9984 436.5729 494.7592 518.0194 546.8387 555.2067 576.8181 595.4483 613.3764 629.3581 672.3922 716.8441 732.0368 776.5481 796.2751 810.0842 846.9418 862.0972 903.6040 919.0596 947.0133 970.7417 982.3987 996.5981 1018.2027 1036.8351 1081.0969 1107.0269 1111.8208 1138.5399 1152.1860 1169.3105 1179.1808 1215.1851 1220.2174 1243.2186 1273.0535 1312.4732 1352.7327 1372.1191 1373.4036 1378.4090 1392.3748 1412.3140 1437.5289 1443.5828 1447.2415 1451.3689 1454.1989 1458.9323 1463.7944 1469.7608 1474.9362 1482.1714 1560.8436 1576.7998 1600.1873 1639.8121 2978.7107 2984.7450 2994.7509 2998.5478 3084.5427 3089.8465 3093.2283 3094.0328 3095.1512 3105.1598 3117.3794 3118.5285 3135.0608 3143.3152 3176.3832 3574.3546 3.8600 3.4218 4.6234 4.8753 3.3104 2.9312 1.2147 1.0292 3.5412 2.6594 2.1572 3.2795 1.4736 2.6270 2.4315 2.9453 2.9460 3.2080 3.3220 1.3221 2.7171 3.3549 5.1337 5.1693 4.9194 5.0526 3.5390 4.5397 4.5025 4.1482 5.1503 3.5578 3.9835 5.9294 2.1542 2.6988 4.4013 2.0673 4.5097 3.1406 4.8226 1.5819 1.8439 1.3018 2.0141 1.3102 1.8982 4.0090 3.5099 1.5807 1.2783 2.7303 1.3716 1.7016 1.7301 1.7524 2.5890 2.3923 4.6165 4.8094 2.5090 1.2469 1.3187 3.9910 1.2849 2.6701 1.1255 1.2205 1.1409 1.0550 1.1191 1.0620 1.9909 1.2619 1.1590 1.0810 6.2178 7.6835 8.6489 7.7270 1.0316 1.0346 1.0355 1.0350 1.0996 1.1002 1.0962 1.1009 1.0995 1.1008 1.1027 1.1055 1.0880 1.0921 1.0970 1.0658 0.0039 0.0057 0.0175 0.0207 0.0292 0.0432 0.0204 0.0224 0.0811 0.0707 0.0652 0.1045 0.0506 0.1068 0.1042 0.1503 0.1623 0.2029 0.2418 0.1053 0.2354 0.3332 0.5489 0.5805 0.7095 0.7988 0.6235 0.8245 0.8826 0.8666 1.1417 0.8303 1.0611 1.7952 0.6801 0.9589 1.6442 0.7993 1.9059 1.3752 2.3200 0.7872 0.9743 0.7227 1.1453 0.7667 1.1595 2.5393 2.4170 1.1414 0.9310 2.0853 1.0728 1.3708 1.4173 1.5246 2.2712 2.1786 4.4082 4.8811 2.7050 1.3832 1.4656 4.4678 1.4677 3.1380 1.3703 1.4986 1.4079 1.3094 1.3944 1.3318 2.5134 1.6060 1.4855 1.3991 8.9249 11.2554 13.0483 12.2420 5.3928 5.4306 5.4718 5.4830 6.1642 6.1887 6.1799 6.2094 6.2059 6.2533 6.3138 6.3343 6.3006 6.3576 6.5212 8.0231 0.7419 2.9093 1.2595 3.2264 9.2002 3.0711 0.3570 0.0139 2.9991 0.8224 0.9770 3.7582 0.4045 4.0220 1.7796 3.2594 5.0380 0.3292 10.2194 103.9335 14.5975 2.3725 9.3069 9.0005 1.7877 7.2812 4.4832 11.7466 3.9907 18.1733 3.0595 30.8871 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