Gaussian 09 GINC-KIMIK2067 CBGUSER 000269265 EM64L-G09RevD.01 28-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 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11398.inp" -scrdir="/scratch/" chk=000269265.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 000269265 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 16 16 16 16 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 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 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 19 19 19 20 20 20 17 19 18 20 17 18 6 7 8 9 10 11 13 12 14 15 17 16 18 12 21 22 15 23 16 24 25 26 27 28 29 30 31 32 1.3746 1.4548 1.3746 1.4548 1.2086 1.2086 1.3955 1.443 1.443 1.4397 1.4398 1.4848 1.3669 1.4848 1.3669 1.3834 1.49 1.3834 1.49 1.3589 1.0759 1.0759 1.4321 1.0874 1.4321 1.0874 1.0948 1.0948 1.0941 1.0944 1.0965 1.0944 1.0941 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 6 6 7 5 5 9 5 5 11 5 5 12 6 6 15 6 6 16 7 7 12 8 8 11 7 7 15 8 8 16 9 9 13 10 10 14 1 1 3 2 2 4 1 1 1 27 27 28 2 2 2 30 30 31 1 2 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 19 20 7 8 8 9 10 10 11 13 13 12 14 14 15 17 17 16 18 18 12 21 21 11 22 22 15 23 23 16 24 24 13 25 25 14 26 26 3 9 9 4 10 10 27 28 29 28 29 29 30 31 32 31 32 32 116.355 116.3573 125.2647 125.2647 109.4705 114.3277 114.3272 131.3451 105.6364 118.628 135.7355 105.6361 118.6281 135.7357 120.8741 121.3372 117.7648 120.8746 121.3356 117.7659 109.6284 122.4495 127.9221 109.6285 122.4494 127.9221 117.7994 122.7796 119.421 117.7993 122.7802 119.4204 123.0737 119.4021 117.5241 123.0737 119.4028 117.5235 122.3988 108.7776 128.7508 122.4008 108.7776 128.7488 110.2798 102.554 108.3555 112.355 111.0257 111.8886 102.5575 110.2889 108.3415 112.354 111.8912 111.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 20 20 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 7 7 21 21 7 7 23 23 8 8 24 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 17 17 19 19 19 18 18 20 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 15 15 15 15 16 16 16 16 3 9 27 28 29 4 10 30 31 32 9 10 9 10 11 13 11 13 12 14 12 14 15 17 15 17 16 18 16 18 12 21 12 21 15 23 15 23 11 22 11 22 16 24 16 24 13 25 13 25 1 3 1 3 14 26 14 26 2 4 2 4 8 22 8 22 9 25 9 25 10 26 10 26 -7.7222 175.1288 51.7312 171.5788 -69.9776 -7.7314 175.1224 171.4067 51.5539 -70.1511 -1.3031 178.6972 178.6944 -1.3052 -179.9796 -0.0716 0.0225 179.9306 -179.9764 -0.0708 0.0215 179.927 2.1166 -176.0648 -177.8838 3.9348 2.1183 -176.0621 -177.8813 3.9383 -0.0629 179.9408 -179.9473 0.0564 0.6697 -179.4249 -179.4571 0.4483 -0.0623 179.9418 -179.9435 0.0605 0.6709 -179.424 -179.4594 0.4457 -1.6799 178.411 176.5647 -3.3444 -122.4013 60.6855 59.3626 -117.5505 -1.6799 178.4108 176.5637 -3.3456 -122.3864 60.7034 59.3786 -117.5316 0.078 -179.9264 -179.926 0.0696 0.1915 -179.8978 -179.7172 0.1935 0.19 -179.8992 -179.7184 0.1924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 174 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9412 LenP2D= 31031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.44D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00502 0.00899 0.00967 0.01387 0.01555 0.01632 0.01680 0.01726 0.01742 0.01762 0.01913 0.01929 0.01988 0.01996 0.02026 0.02061 0.02062 0.02081 0.02194 0.02255 0.03586 0.04648 0.05325 0.06425 0.10162 0.10202 0.10561 0.10650 0.13812 0.15906 0.15974 0.15989 0.15994 0.16000 0.16000 0.16000 0.16007 0.16042 0.16109 0.16426 0.22297 0.22395 0.22697 0.22830 0.24402 0.24502 0.24700 0.24724 0.24955 0.24969 0.25000 0.25151 0.25492 0.26974 0.29701 0.32006 0.32727 0.33527 0.33636 0.34031 0.34068 0.34258 0.34276 0.34279 0.34310 0.34345 0.34360 0.34537 0.35111 0.35135 0.36494 0.36520 0.37162 0.37620 0.38056 0.38658 0.40019 0.40135 0.43592 0.46216 0.46757 0.47221 0.49876 0.50143 0.50407 0.50839 0.53189 0.88661 1.00620 RFO step: Lambda=-7.15990292D-07. 1 2 0.00108813 0.00000051 0.00000043 0.00000008 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.64063 2.79932 2.64063 2.79932 2.37163 2.37163 2.67011 2.70991 2.70991 2.74584 2.74584 2.79799 2.64115 2.79799 2.64115 2.66685 2.82561 2.66685 2.82561 2.62249 2.06298 2.06298 2.70799 2.06974 2.70799 2.06974 2.06748 2.06748 2.08518 2.07686 2.08373 2.07686 2.08518 2.08373 2.00779 2.00779 2.18907 2.18908 1.90504 2.01069 2.01068 2.26182 1.86272 2.06252 2.35789 1.86272 2.06252 2.35789 2.08552 2.13402 2.05402 2.08553 2.13403 2.05402 1.89714 2.18102 2.20502 1.89714 2.18102 2.20502 2.06294 2.13322 2.08660 2.06294 2.13322 2.08660 2.15122 2.05327 2.07813 2.15122 2.05327 2.07813 2.14240 1.94983 2.18889 2.14239 1.94981 2.18888 1.92853 1.82810 1.91596 1.94229 1.90739 1.94057 1.82810 1.92854 1.91595 1.94229 1.94057 1.90739 -0.04926 -3.12523 1.06832 -3.12150 -1.03662 -0.04954 -3.12497 -3.12152 1.06831 -1.03663 -0.06781 3.07379 3.07377 -0.06781 -3.13962 -0.00735 0.00198 3.13425 -3.13961 -0.00735 0.00197 3.13424 0.09705 -2.89249 -3.04455 0.24909 0.09705 -2.89251 -3.04453 0.24909 -0.00548 3.13320 -3.13543 0.00325 0.05230 -3.12059 -3.10194 0.00835 -0.00547 3.13321 -3.13541 0.00326 0.05230 -3.12059 -3.10195 0.00835 -0.05817 3.11984 2.93829 -0.16689 -2.60431 0.60501 0.68673 -2.38714 -0.05816 3.11984 2.93831 -0.16687 -2.60458 0.60529 0.68644 -2.38688 0.00673 -3.13190 -3.13190 0.01266 -0.02036 3.08433 -3.13151 -0.02682 -0.02036 3.08434 -3.13151 -0.02682 -0.00033 0.00021 -0.00033 0.00021 0.00005 0.00006 -0.00001 0.00003 0.00003 -0.00007 -0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00003 0.00003 0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00004 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00011 0.00012 -0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00006 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00006 -0.00008 0.00001 0.00006 -0.00008 -0.00004 -0.00003 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00004 -0.00002 0.00003 0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00041 0.00032 -0.00040 0.00032 0.00004 0.00004 0.00001 0.00010 0.00010 -0.00006 -0.00006 0.00003 0.00000 0.00003 0.00000 0.00009 -0.00005 0.00009 -0.00005 -0.00004 -0.00002 -0.00002 0.00008 -0.00002 0.00008 -0.00002 -0.00001 -0.00001 -0.00010 -0.00003 -0.00007 -0.00003 -0.00010 -0.00007 0.00038 0.00038 -0.00002 -0.00002 0.00004 0.00003 0.00003 -0.00007 -0.00007 -0.00003 0.00010 -0.00007 -0.00003 0.00010 0.00001 0.00003 -0.00007 0.00001 0.00003 -0.00007 0.00005 0.00012 -0.00016 0.00005 0.00012 -0.00016 0.00004 -0.00013 0.00008 0.00005 -0.00013 0.00008 -0.00007 -0.00004 0.00011 -0.00007 -0.00004 0.00011 0.00006 0.00016 -0.00021 0.00007 0.00017 -0.00020 -0.00018 -0.00016 -0.00020 0.00028 0.00014 0.00009 -0.00016 -0.00018 -0.00019 0.00028 0.00008 0.00014 0.00045 0.00028 -0.00187 -0.00172 -0.00181 0.00058 0.00017 -0.00176 -0.00191 -0.00184 -0.00019 -0.00019 -0.00019 -0.00019 0.00004 -0.00012 0.00004 -0.00012 0.00004 -0.00013 0.00004 -0.00013 0.00040 0.00065 0.00040 0.00065 0.00040 0.00066 0.00040 0.00066 -0.00012 0.00006 0.00010 0.00027 0.00021 0.00005 -0.00001 -0.00018 -0.00011 0.00006 0.00009 0.00026 0.00021 0.00005 -0.00001 -0.00017 -0.00033 -0.00017 -0.00056 -0.00041 -0.00018 -0.00037 0.00006 -0.00013 -0.00033 -0.00017 -0.00057 -0.00041 -0.00005 -0.00048 0.00020 -0.00023 0.00014 -0.00003 -0.00003 -0.00021 0.00000 -0.00016 0.00016 0.00001 0.00001 -0.00016 0.00017 0.00001 -0.00046 0.00040 -0.00046 0.00040 0.00012 0.00012 -0.00003 -0.00003 -0.00003 -0.00021 -0.00021 -0.00005 -0.00001 -0.00005 -0.00001 0.00006 0.00011 0.00006 0.00011 0.00003 -0.00001 -0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00004 -0.00006 -0.00004 -0.00004 0.00007 0.00007 -0.00003 -0.00003 0.00005 0.00010 0.00010 -0.00021 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 -0.00001 -0.00002 0.00006 -0.00001 -0.00002 0.00006 0.00001 0.00016 -0.00016 0.00001 0.00016 -0.00016 0.00003 -0.00010 0.00007 0.00003 -0.00010 0.00007 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00019 -0.00023 0.00000 0.00019 -0.00023 -0.00018 -0.00013 -0.00005 0.00005 0.00015 0.00014 -0.00013 -0.00018 -0.00004 0.00005 0.00014 0.00015 -0.00076 -0.00002 0.00253 0.00242 0.00248 -0.00061 -0.00018 0.00247 0.00258 0.00254 0.00047 0.00047 0.00048 0.00047 0.00008 -0.00006 0.00008 -0.00006 0.00009 -0.00006 0.00010 -0.00005 -0.00063 -0.00086 -0.00062 -0.00086 -0.00063 -0.00085 -0.00063 -0.00086 -0.00024 0.00006 -0.00006 0.00024 -0.00022 -0.00015 -0.00041 -0.00034 -0.00025 0.00005 -0.00006 0.00024 -0.00022 -0.00015 -0.00042 -0.00034 0.00041 -0.00001 0.00062 0.00021 0.00088 0.00163 0.00066 0.00141 0.00040 -0.00001 0.00061 0.00019 0.00104 0.00148 0.00083 0.00127 0.00030 -0.00001 -0.00001 -0.00031 0.00004 0.00046 -0.00002 0.00040 0.00004 0.00046 -0.00003 0.00039 -0.00087 0.00073 -0.00087 0.00073 0.00017 0.00017 -0.00002 0.00007 0.00007 -0.00027 -0.00027 -0.00002 -0.00001 -0.00002 -0.00001 0.00015 0.00006 0.00015 0.00006 -0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 -0.00014 -0.00008 -0.00011 -0.00008 -0.00014 -0.00011 0.00045 0.00045 -0.00005 -0.00005 0.00009 0.00014 0.00014 -0.00027 -0.00010 -0.00006 0.00016 -0.00010 -0.00006 0.00016 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00005 0.00027 -0.00033 0.00005 0.00027 -0.00033 0.00008 -0.00023 0.00016 0.00008 -0.00023 0.00016 -0.00008 -0.00003 0.00013 -0.00008 -0.00004 0.00013 0.00006 0.00035 -0.00044 0.00007 0.00036 -0.00043 -0.00036 -0.00029 -0.00024 0.00033 0.00030 0.00022 -0.00029 -0.00036 -0.00024 0.00033 0.00022 0.00030 -0.00030 0.00026 0.00066 0.00070 0.00067 -0.00003 0.00000 0.00071 0.00068 0.00069 0.00029 0.00028 0.00030 0.00029 0.00013 -0.00018 0.00012 -0.00019 0.00013 -0.00018 0.00014 -0.00018 -0.00023 -0.00021 -0.00022 -0.00020 -0.00022 -0.00019 -0.00023 -0.00020 -0.00035 0.00012 0.00003 0.00050 0.00000 -0.00010 -0.00042 -0.00052 -0.00036 0.00011 0.00003 0.00050 -0.00001 -0.00009 -0.00043 -0.00052 0.00008 -0.00018 0.00006 -0.00020 0.00071 0.00126 0.00072 0.00128 0.00007 -0.00019 0.00004 -0.00022 0.00100 0.00101 0.00103 0.00104 0.00044 -0.00004 -0.00004 -0.00052 0.00005 0.00031 0.00014 0.00041 0.00005 0.00031 0.00014 0.00040 2.63976 2.80004 2.63976 2.80004 2.37180 2.37180 2.67009 2.70998 2.70998 2.74557 2.74557 2.79796 2.64114 2.79796 2.64114 2.66700 2.82567 2.66700 2.82567 2.62248 2.06294 2.06294 2.70803 2.06972 2.70803 2.06972 2.06746 2.06746 2.08504 2.07678 2.08362 2.07678 2.08504 2.08362 2.00824 2.00824 2.18903 2.18903 1.90513 2.01082 2.01082 2.26154 1.86262 2.06246 2.35805 1.86262 2.06246 2.35805 2.08552 2.13403 2.05402 2.08552 2.13403 2.05402 1.89719 2.18130 2.20469 1.89719 2.18130 2.20469 2.06302 2.13298 2.08676 2.06302 2.13298 2.08676 2.15114 2.05323 2.07826 2.15114 2.05323 2.07826 2.14246 1.95018 2.18845 2.14246 1.95017 2.18845 1.92818 1.82781 1.91572 1.94262 1.90768 1.94079 1.82781 1.92818 1.91571 1.94262 1.94080 1.90768 -0.04957 -3.12497 1.06898 -3.12081 -1.03594 -0.04957 -3.12497 -3.12080 1.06898 -1.03594 -0.06752 3.07407 3.07406 -0.06753 -3.13950 -0.00753 0.00210 3.13407 -3.13948 -0.00753 0.00211 3.13406 0.09682 -2.89270 -3.04477 0.24889 0.09682 -2.89270 -3.04477 0.24890 -0.00583 3.13332 -3.13539 0.00375 0.05230 -3.12069 -3.10236 0.00784 -0.00583 3.13332 -3.13538 0.00376 0.05230 -3.12069 -3.10238 0.00783 -0.05809 3.11965 2.93835 -0.16710 -2.60361 0.60627 0.68745 -2.38586 -0.05809 3.11965 2.93835 -0.16709 -2.60358 0.60630 0.68747 -2.38584 0.00717 -3.13194 -3.13194 0.01214 -0.02031 3.08464 -3.13136 -0.02641 -0.02031 3.08464 -3.13137 -0.02642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000332 0.000051 0.005364 0.001088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.611584e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 19 19 19 20 20 20 17 19 18 20 17 18 6 7 8 9 10 11 13 12 14 15 17 16 18 12 21 22 15 23 16 24 25 26 27 28 29 30 31 32 1.3974 1.4813 1.3974 1.4813 1.255 1.255 1.413 1.434 1.434 1.453 1.453 1.4806 1.3976 1.4806 1.3976 1.4112 1.4952 1.4112 1.4952 1.3878 1.0917 1.0917 1.433 1.0953 1.433 1.0953 1.0941 1.0941 1.1034 1.099 1.1027 1.099 1.1034 1.1027 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 18 6 6 7 5 5 9 5 5 11 5 5 12 6 6 15 6 6 16 7 7 12 8 8 11 7 7 15 8 8 16 9 9 13 10 10 14 1 1 3 2 2 4 1 1 1 27 27 28 2 2 2 30 30 31 1 2 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 19 20 7 8 8 9 10 10 11 13 13 12 14 14 15 17 17 16 18 18 12 21 21 11 22 22 15 23 23 16 24 24 13 25 25 14 26 26 3 9 9 4 10 10 27 28 29 28 29 29 30 31 32 31 32 32 115.0378 115.0378 125.4247 125.4248 109.1505 115.2038 115.2037 129.5925 106.726 118.1737 135.0973 106.726 118.1737 135.0973 119.4918 122.2705 117.6869 119.4919 122.2707 117.6867 108.698 124.9634 126.3383 108.6981 124.9634 126.3383 118.198 122.2244 119.5536 118.1979 122.2244 119.5536 123.256 117.6436 119.0682 123.256 117.6436 119.0682 122.7505 111.717 125.4142 122.7499 111.716 125.4139 110.4969 104.7424 109.7764 111.2851 109.2852 111.1865 104.7424 110.4972 109.776 111.2851 111.1866 109.2852 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0 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 19 19 17 17 17 20 20 18 18 18 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 7 7 21 21 7 7 23 23 8 8 24 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 17 17 19 19 19 18 18 20 20 20 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 12 12 12 12 15 15 15 15 16 16 16 3 9 27 28 29 4 10 30 31 32 9 10 9 10 11 13 11 13 12 14 12 14 15 17 15 17 16 18 16 18 12 21 12 21 15 23 15 23 11 22 11 22 16 24 16 24 13 25 13 25 1 3 1 3 14 26 14 26 2 4 2 4 8 22 8 22 9 25 9 25 10 26 10 -2.8226 -179.0624 61.2104 -178.8489 -59.3937 -2.8383 -179.0475 -178.8497 61.2095 -59.3946 -3.8853 176.1153 176.1139 -3.8855 -179.8871 -0.4212 0.1135 179.5794 -179.8865 -0.4209 0.1129 179.5785 5.5606 -165.7274 -174.44 14.2719 5.5604 -165.7287 -174.4389 14.2719 -0.3137 179.5192 -179.6467 0.1862 2.9968 -178.7967 -177.7279 0.4786 -0.3133 179.5195 -179.646 0.1869 2.9967 -178.7968 -177.7284 0.4782 -3.3326 178.7536 168.3514 -9.5623 -149.2161 34.6646 39.3465 -136.7729 -3.3322 178.7536 168.353 -9.5612 -149.2316 34.6806 39.3298 -136.758 0.3855 -179.4444 -179.4445 0.7256 -1.1663 176.7192 -179.4222 -1.5366 -1.1666 176.7194 -179.4225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.857834 0.000000 2.265125 3.379575 0.000000 3.380143 2.265136 3.011924 0.000000 4.583920 4.583863 4.479236 4.479234 0.000000 3.479971 3.479855 3.199575 3.199626 1.395451 0.000000 4.930677 5.901836 5.148783 5.642758 1.443032 2.520881 0.000000 5.901950 4.930716 5.642728 5.148724 1.443040 2.520888 2.356458 0.000000 2.329849 4.126022 2.436222 3.462452 2.382325 1.439748 2.825011 3.763245 0.000000 4.126260 2.329843 3.462308 2.436205 2.382326 1.439756 3.763241 2.825008 2.623821 0.000000 6.385214 6.843947 6.542080 6.772769 2.332836 3.690239 1.484840 2.325276 4.267448 4.666430 0.000000 6.844003 6.385231 6.772775 6.542032 2.332839 3.690241 2.325273 1.484841 4.666432 4.267446 1.358884 0.000000 4.232070 6.276594 4.734981 5.770479 2.416752 2.904221 1.366856 3.633980 2.475340 4.329863 2.641947 3.676658 0.000000 6.276784 4.232196 5.770385 4.734885 2.416756 2.904228 3.633975 1.366851 4.329862 2.475337 3.676656 2.641946 4.811251 0.000000 2.865149 5.479146 3.436860 4.789079 2.726199 2.455797 2.396913 4.157194 1.383430 3.841616 3.860435 4.642837 1.432135 5.060285 0.000000 5.479381 2.865290 4.788925 3.436753 2.726203 2.455800 4.157190 2.396916 3.841608 1.383418 4.642839 3.860441 5.060284 1.432145 4.895984 0.000000 1.374629 3.840738 1.208627 2.949137 3.774445 2.554249 4.310993 5.061538 1.489969 3.172557 5.755396 6.097612 3.809391 5.373386 2.460558 4.547015 0.000000 3.841007 1.374618 2.948877 1.208629 3.774436 2.554238 5.061521 4.310993 3.172528 1.489972 6.097602 5.755396 5.373366 3.809403 4.546999 2.460565 2.995021 0.000000 1.454825 5.278870 2.687539 3.716878 5.947852 4.739660 6.374809 7.212800 3.688421 5.113611 7.829423 8.238223 5.661936 7.437186 4.269697 6.468027 2.404519 4.435763 0.000000 5.278798 1.454828 3.716174 2.687625 5.947782 4.739536 7.212656 6.374850 5.113331 3.688431 8.238145 7.829436 7.436944 5.662080 6.467731 4.269852 4.435418 2.404541 5.301604 0.000000 7.089400 7.889024 7.369546 7.769765 3.359530 4.672353 2.253146 3.375677 5.069166 5.720999 1.075905 2.191172 3.041312 4.706409 4.421142 5.716137 6.548000 7.133007 8.543109 9.270710 0.000000 7.889095 7.089459 7.769762 7.369476 3.359533 4.672357 3.375674 2.253147 5.721001 5.069165 2.191171 1.075905 4.706410 3.041313 5.716134 4.421151 7.133018 6.548004 9.270810 8.543174 2.681363 0.000000 4.901680 7.338941 5.567330 6.785926 3.429678 3.990569 2.158762 4.515017 3.441286 5.417185 3.021409 4.265798 1.087430 5.769661 2.182550 6.118375 4.642197 6.439358 6.280463 8.469427 3.035397 5.206435 0.000000 7.339144 4.901849 6.785815 5.567203 3.429685 3.990575 4.515018 2.158764 5.417183 3.441277 4.265806 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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 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 1.13237 0.85929 0.95217 0.87704 1.06122 1.20339 1.17149 0.24174 0.40017 0.34447 1.13237 0.85929 0.95217 0.87704 1.06130 1.20341 1.17140 0.24182 0.40022 0.34434 1.13244 0.85921 0.97113 0.85184 1.21214 1.08132 1.11927 0.31628 0.36571 0.30106 1.13244 0.85921 0.97113 0.85184 1.21208 1.08129 1.11936 0.31624 0.36576 0.30111 1.17423 0.81360 0.74334 0.51202 0.93122 0.91386 0.80241 0.07449 0.15060 0.23748 1.17427 0.81369 0.75101 0.47164 0.93907 0.91095 0.78738 -0.17188 -0.12094 0.20245 1.17435 0.81374 0.76058 0.40395 0.90772 0.93982 0.76664 -0.19711 -0.19182 0.20400 1.17435 0.81374 0.76058 0.40395 0.90771 0.93982 0.76665 -0.19713 -0.19180 0.20400 1.17427 0.81376 0.75608 0.42417 0.89957 0.92904 0.79967 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0.23748 0.51307 0.24849 0.51565 0.25370 0.51136 0.23260 0.51565 0.25370 0.51304 0.24846 0.51137 0.23258 -0.7191 -0.0007 0.0004 0.7191 -94.7560 -94.0929 -122.7396 -0.0027 0.0049 2.6977 9.1068 9.7699 -18.8768 -0.0027 0.0049 2.6977 -9.9662 0.0098 -0.0932 -1.6583 -0.0092 -0.0262 0.3226 0.0023 -0.0122 19.0119 -3647.3523 -2069.6481 -364.7290 -0.1102 -0.2380 -0.0151 -123.3069 -0.3246 -120.0470 -849.4649 -777.7457 -458.0396 36.8793 -0.0297 -0.0046 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.280359 0.000000 2.329191 3.545643 0.000000 3.545594 2.329184 2.834701 0.000000 4.800096 4.800095 4.381584 4.381608 0.000000 3.702523 3.702571 3.078688 3.078748 1.412962 0.000000 5.060446 6.157561 5.133923 5.471532 1.434021 2.530178 0.000000 6.157541 5.060375 5.471479 5.133897 1.434022 2.530179 2.337104 0.000000 2.394711 4.413787 2.446570 3.229552 2.419987 1.453035 2.867887 3.788912 0.000000 4.413666 2.394695 3.229404 2.446564 2.419985 1.453035 3.788910 2.867884 2.629410 0.000000 6.539550 7.076402 6.491133 6.651875 2.338977 3.712074 1.480631 2.331434 4.310893 4.714166 0.000000 7.076424 6.539482 6.651854 6.491116 2.338977 3.712074 2.331434 1.480630 4.714168 4.310891 1.387761 0.000000 4.227980 6.585996 4.811869 5.525127 2.429484 2.914038 1.397637 3.642364 2.502621 4.354198 2.660296 3.714173 0.000000 6.585928 4.227854 5.525027 4.811806 2.429485 2.914041 3.642364 1.397637 4.354200 2.502620 3.714173 2.660295 4.840824 0.000000 2.802882 5.813416 3.571362 4.532290 2.752622 2.474247 2.428920 4.174670 1.411239 3.866398 3.883507 4.682567 1.433009 5.092143 0.000000 5.813302 2.802749 4.532148 3.571293 2.752621 2.474249 4.174669 2.428918 3.866399 1.411238 4.682566 3.883505 5.092141 1.433008 4.933637 0.000000 1.397362 4.163447 1.255015 2.848888 3.808637 2.582075 4.343268 5.082488 1.495249 3.194422 5.784285 6.131123 3.828790 5.392283 2.487627 4.579750 0.000000 4.163253 1.397361 2.848650 1.255015 3.808638 2.582075 5.082492 4.343268 3.194425 1.495248 6.131127 5.784286 5.392288 3.828788 4.579755 2.487623 3.094000 0.000000 1.481335 5.709143 2.719011 4.089667 6.160408 4.957855 6.502676 7.470541 3.755405 5.414670 7.981184 8.469282 5.668323 7.754916 4.238276 6.821000 2.428797 4.828368 0.000000 5.709272 1.481336 4.089906 2.719006 6.160426 4.957940 7.470600 6.502587 5.414884 3.755392 8.469273 7.981099 7.755058 5.668151 6.821215 4.238110 4.828720 2.428797 5.790487 0.000000 7.240488 8.158027 7.380596 7.650400 3.389504 4.720428 2.288355 3.391665 5.145825 5.788783 1.091680 2.216545 3.097544 4.751368 4.478581 5.769083 6.608712 7.186883 8.691334 9.542108 0.000000 8.158043 7.240392 7.650372 7.380560 3.389504 4.720428 3.391665 2.288355 5.788784 5.145822 2.216545 1.091680 4.751369 3.097542 5.769085 4.478579 7.186878 6.608713 9.542107 8.691201 2.681539 0.000000 4.845717 7.670921 5.697584 6.527207 3.444908 4.008469 2.187580 4.524273 3.477896 5.448849 3.032742 4.302393 1.095258 5.803931 2.191208 6.156093 4.671447 6.463839 6.236126 8.815528 3.082616 5.243866 0.000000 7.670848 4.845553 6.527100 5.697500 3.444910 4.008471 4.524273 2.187580 5.448850 3.477896 4.302392 3.032741 5.803931 1.095258 6.156094 2.191208 6.463832 4.671445 8.815372 6.235887 5.243865 3.082614 6.710927 0.000000 2.443357 6.489528 3.772058 5.022534 3.846326 3.453809 3.416734 5.267583 2.149721 4.764228 4.814497 5.720360 2.184933 6.169510 1.094065 5.927908 2.644336 5.258953 3.757120 7.345468 5.270296 6.798042 2.504916 7.239880 0.000000 6.489384 2.443142 5.022362 3.771953 3.846326 3.453811 5.267583 3.416732 4.764228 2.149721 5.720359 4.814496 6.169509 2.184933 5.927908 1.094066 5.258946 2.644330 7.345194 3.756842 6.798041 5.270294 7.239880 2.504917 6.880190 0.000000 2.134622 5.977470 2.699092 4.716743 6.474593 5.302802 6.793417 7.771037 4.106127 5.767432 8.254896 8.751272 5.953428 8.055587 4.550007 7.140161 2.730919 5.251063 1.103431 6.077869 8.948246 9.816091 6.491064 9.103878 4.037512 7.658833 0.000000 2.056889 6.681706 3.786181 4.872240 6.849810 5.733311 7.037666 8.203789 4.451170 6.292491 8.513330 9.112396 6.065390 8.580194 4.681475 7.703115 3.310132 5.731510 1.099027 6.710928 9.140777 10.196403 6.488418 9.653411 4.014547 8.260564 1.818203 0.000000 2.124981 5.116807 2.700178 3.521467 6.387762 5.070178 6.938954 7.594851 4.095557 5.233429 8.394325 8.725123 6.274291 7.688969 4.854708 6.606197 2.706258 4.369093 1.102662 4.972926 9.191213 9.768629 6.957447 8.706647 4.561213 6.983157 1.799198 1.816497 0.000000 6.681910 2.056890 4.872573 3.786176 6.849826 5.733409 8.203853 7.037547 6.292737 4.451154 9.112374 8.513213 8.580359 6.065167 7.703366 4.681269 5.731910 3.310132 6.711043 1.099027 10.196392 9.140597 9.653593 6.488100 8.260888 4.014195 6.886407 7.663549 5.897050 0.000000 5.977445 2.134627 4.716861 2.698985 6.474471 5.302761 7.770936 6.793207 5.767508 4.106039 8.751104 8.254671 8.055562 5.953176 7.140220 4.549793 5.251303 2.730917 6.077709 1.103431 9.815925 8.947981 9.103860 6.490762 7.658953 4.037250 6.533894 6.886099 5.192632 1.818203 0.000000 5.117102 2.124978 3.521841 2.700280 6.387931 5.070395 7.595085 6.939005 5.233796 4.095624 8.725292 8.394399 7.689298 6.274230 6.606590 4.854621 4.369589 2.706258 4.973072 1.102662 9.768819 9.191238 8.707000 6.957311 6.983617 4.560986 5.192901 5.897089 4.107297 1.816499 1.799198 0.000000 0.4915647 0.3108659 0.1983077 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9367 LenP2D= 30701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.62D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.304047411608 -916.397659357985 -0.093611946377 -916.481139003260 -0.083479645275 -916.011415494799 0.469723508460 -916.579510888688 -0.568095393889 -916.618143089888 -0.038632201200 -916.620088207791 -0.001945117903 -916.620195975131 -0.000107767341 -916.620211591641 -0.000015616509 -916.620302751759 -0.000091160118 -916.620302507115 0.000000244644 -916.620303072538 -0.000000565423 -916.620303101602 -0.000000029064 -916.620303135470 -0.000000033868 -916.620303136467 -0.000000000997 -916.620303136562 -0.000000000095 -916.620303136547 0.000000000016 -916.620303136549 -0.000000000003 -916.620303137 18 9.133934339837e+02 -5.149545095478e+03 1.815249908259e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82902675e-01 -2.59299484e-04 1.45122338e-04 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 8 8 8 8 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 -0.010862124 -0.006594697 -0.013079108 -0.010859630 0.006597041 0.013070347 0.038152221 0.027781629 0.051881286 0.038162093 -0.027761504 -0.051880179 -0.018712538 0.000001190 -0.000001257 -0.005534062 0.000003995 0.000000050 -0.009981076 0.033694161 0.000671192 -0.009973204 -0.033702357 -0.000674198 0.013274542 0.012859172 0.001737787 0.013280045 -0.012865512 -0.001736147 0.008452704 -0.022209962 -0.000027437 0.008448504 0.022212323 0.000028928 0.009595919 -0.017201911 -0.000099750 0.009598190 0.017206157 0.000101804 -0.008788667 -0.016946234 -0.000785108 -0.008800068 0.016948620 0.000783086 -0.034899862 -0.021479996 -0.038009414 -0.034910857 0.021457365 0.037998166 0.002430559 -0.003551616 -0.005159151 0.002434348 0.003563278 0.005152084 -0.011118720 -0.004629839 -0.000100067 -0.011119912 0.004627411 0.000097114 -0.002752236 -0.004450283 0.000077169 -0.002754067 0.004449654 -0.000077690 0.002059780 0.001017055 0.000029473 0.002060923 -0.001015967 -0.000029139 0.005264864 -0.001829472 0.003617020 0.006547309 -0.001921113 -0.002031096 0.004749398 0.002363238 -0.000519246 0.006548723 0.001923075 0.002042441 0.005249632 0.001814082 -0.003611595 0.004757270 -0.002358981 0.000532637 0.051881286 0.015685465 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.638687200766 -916.638725519995 -0.000038319230 -916.638725176559 0.000000343437 -916.638725577450 -0.000000400892 -916.638725587268 -0.000000009818 -916.638725591513 -0.000000004245 -916.638725591880 -0.000000000367 -916.638725591890 -0.000000000010 -916.638725591906 -0.000000000015 -916.638725592 9 9.123234005858e+02 -5.107421019328e+03 1.795000225014e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 402653184 MDV= 84948755 LenX= 84948755 LenY= 84898138 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.804040 -18.804037 -18.755717 -18.755713 -10.027731 -10.027710 -9.946129 -9.946128 -9.939078 -9.939067 -9.938244 -9.928054 -9.928046 -9.925432 -9.925418 -9.924824 -9.924818 -9.917875 -9.917487 -9.907846 -1.006213 -1.002763 -0.928128 -0.923822 -0.828426 -0.769886 -0.767276 -0.698223 -0.694084 -0.681692 -0.647585 -0.644186 -0.600861 -0.574121 -0.564163 -0.532440 -0.525551 -0.495120 -0.480185 -0.470649 -0.451729 -0.443581 -0.427476 -0.417508 -0.416527 -0.409317 -0.398175 -0.397018 -0.386836 -0.384885 -0.377644 -0.376958 -0.365266 -0.355835 -0.352881 -0.340990 -0.333813 -0.328574 -0.307581 -0.306625 -0.300753 -0.299310 -0.294210 -0.257262 -0.247310 -0.240566 -0.228099 -0.225935 -0.220785 -0.204123 -0.123669 -0.065956 -0.052591 -0.036469 0.003044 0.015987 0.047270 0.048526 0.059849 0.091716 0.096011 0.098844 0.104689 0.118481 0.121375 0.132677 0.135889 0.153579 0.159662 0.161606 0.161832 0.174562 0.177501 0.180560 0.185448 0.186330 0.195689 0.205313 0.210270 0.222810 0.225153 0.233663 0.242602 0.249654 0.254726 0.258223 0.264554 0.269762 0.273808 0.277898 0.281133 0.293939 0.298119 0.300720 0.314349 0.319754 0.325904 0.329762 0.332802 0.333243 0.340361 0.349449 0.350965 0.367419 0.370049 0.372172 0.376920 0.388182 0.391652 0.399694 0.407481 0.408501 0.417879 0.431507 0.434191 0.439925 0.453158 0.457479 0.458860 0.484751 0.493664 0.498341 0.516083 0.539955 0.548350 0.565280 0.577083 0.586060 0.602934 0.606837 0.610173 0.630484 0.636356 0.644667 0.652290 0.659428 0.697482 0.704641 0.717090 0.732979 0.767015 0.775938 0.780150 0.806170 0.812108 0.820437 0.855634 0.865373 0.883090 0.885843 0.920909 0.923776 0.929151 0.953762 0.954062 0.965519 0.982386 0.990896 0.998437 1.021268 1.025757 1.050399 1.069598 1.074230 1.080885 1.099784 1.120705 1.131692 1.135696 1.162064 1.173721 1.191967 1.226291 1.233448 1.242950 1.289023 1.299110 1.375673 1.413842 1.440235 1.680880 1.712460 1.722833 1.785887 22.241714 22.487887 22.498836 22.507881 22.512741 22.513599 22.544918 22.605980 22.615207 22.624881 22.672705 22.714448 22.720183 22.728169 22.771902 22.826903 41.510550 41.517244 41.554870 41.588670 29.115855 29.115938 29.116597 29.116666 15.954367 15.956841 15.958376 15.958431 15.954335 15.952433 15.952880 15.954115 15.954894 15.951820 15.953497 15.954218 15.954818 15.955103 15.955978 15.948710 2.469441 2.500771 2.795617 2.844789 1.483218 1.548502 1.530233 1.665717 1.634086 1.635242 1.689083 1.699658 1.633196 1.504506 1.635471 1.347218 1.733532 1.771113 1.606002 1.302204 1.446992 1.506694 1.283920 1.520721 1.410292 1.838551 1.838807 1.519608 1.344068 1.406678 1.616712 1.129218 1.517629 1.489521 1.420967 1.395832 1.424714 1.603011 1.311684 1.770376 1.849903 1.993186 1.390212 2.266581 2.369064 1.296701 2.243808 2.037905 1.755986 1.396890 1.491859 2.059215 1.491981 1.952896 1.878480 1.871966 1.929720 2.021844 1.640788 1.299955 1.151296 1.088024 1.272494 1.163704 1.328217 1.218788 1.970199 2.135652 1.626396 1.314646 2.164625 1.145641 1.174649 1.384187 1.366504 1.387745 1.128131 1.756155 1.319796 1.742374 1.514564 1.230267 1.319516 1.532554 1.485442 1.432645 1.487875 1.787400 1.767421 2.039069 1.667666 1.742594 1.716532 1.643421 1.723290 2.248901 1.558306 1.694219 2.029622 1.927023 1.369038 1.745640 1.475699 1.774224 1.818710 1.834925 1.933223 1.629345 2.030748 2.005692 2.246270 1.856518 2.270990 1.971312 1.818883 1.733638 1.816532 1.626310 1.944742 2.178743 2.070529 3.149727 1.696257 2.577519 1.913846 2.552153 2.042403 2.125701 2.280594 2.516968 2.207029 2.751232 2.349646 3.402021 2.256067 2.429579 2.521975 2.356322 2.856018 2.592318 2.272697 2.659241 2.414503 2.489376 2.658185 2.653102 2.679726 2.844966 2.773450 2.541248 2.715228 2.631159 2.803933 2.895908 2.934363 2.876753 2.908888 2.924755 2.844626 2.848436 2.845857 2.551177 2.649986 2.663001 2.660236 2.775111 2.772403 2.653231 2.849770 2.916844 2.848197 2.922187 3.049724 2.770822 3.086265 3.023261 3.182802 2.807893 2.905519 2.988506 5.137783 5.237263 5.345590 5.393437 57.413581 57.403770 57.407586 57.396054 57.397454 57.394770 57.402787 57.409038 57.403846 57.413981 57.400928 57.397377 57.387394 57.396639 57.391440 57.388915 105.848973 105.846785 105.842388 105.838834 9.123234005858D+02 PT4056.600S 2018-02-28T15:34:38.000+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 O O O O 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 -0.243358 -0.243348 -0.210407 -0.210453 -0.353246 0.242347 0.418135 0.418130 0.287328 0.287416 -0.408432 -0.408427 -0.452670 -0.452665 -0.382169 -0.382196 0.058785 0.058808 -0.510510 -0.510562 0.264665 0.264665 0.260486 0.260486 0.248432 0.248432 0.238444 0.230653 0.256039 0.230644 0.238498 0.256053 0.00000 -10.02771 -9.94613 -9.94613 -9.93908 -9.93907 -9.93824 -9.92805 -9.92805 -9.92543 -9.92542 -9.92482 -9.92482 -9.91788 -9.91749 -9.90785 -1.00621 -1.00276 -0.92813 -0.92382 -0.82843 -0.76989 -0.76728 -0.69822 -0.69408 -0.68169 -0.64758 -0.64419 -0.60086 -0.57412 -0.56416 -0.53244 -0.52555 -0.49512 -0.48018 -0.47065 -0.45173 -0.44358 -0.42748 -0.41751 -0.41653 -0.40932 -0.39818 -0.39702 -0.38684 -0.38489 -0.37764 -0.37696 -0.36527 -0.35583 -0.35288 -0.34099 -0.33381 -0.32857 -0.30758 -0.30662 -0.30075 -0.29931 -0.29421 -0.25726 -0.24731 -0.24057 -0.22810 -0.22593 -0.22079 -0.20412 -0.12367 -0.06596 -0.05259 -0.03647 0.00304 0.01599 0.04727 0.04853 0.05985 0.09172 0.09601 0.09884 0.10469 0.11848 0.12137 0.13268 0.13589 0.15358 0.15966 0.16161 0.16183 0.17456 0.17750 0.18056 0.18545 0.18633 0.19569 0.20531 0.21027 0.22281 0.22515 0.23366 0.24260 0.24965 0.25473 0.25822 0.26455 0.26976 0.27381 0.27790 0.28113 0.29394 0.29812 0.30072 0.31435 0.31975 0.32590 0.32976 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85927 0.95194 0.89670 1.04274 1.16353 1.20708 0.24882 0.36129 0.40643 1.13241 0.85927 0.95194 0.89670 1.04283 1.16341 1.20712 0.24893 0.36119 0.40643 1.13253 0.85913 0.97411 0.87147 1.21263 1.11183 1.05125 0.36169 0.37190 0.30022 1.13253 0.85913 0.97412 0.87146 1.21254 1.11192 1.05124 0.36160 0.37195 0.30026 1.17423 0.81362 0.74263 0.51709 0.92640 0.91171 0.81214 0.04890 0.12380 0.23595 1.17431 0.81369 0.75051 0.47972 0.92917 0.90511 0.77832 -0.18769 -0.12540 0.16980 1.17437 0.81376 0.75971 0.42535 0.90712 0.92541 0.77020 -0.19437 -0.16429 0.18365 1.17437 0.81376 0.75971 0.42534 0.90711 0.92541 0.77020 -0.19439 -0.16428 0.18365 1.17434 0.81380 0.75381 0.47858 0.88917 0.91524 0.79596 -0.05751 -0.15519 0.19834 1.17434 0.81380 0.75381 0.47859 0.88918 0.91524 0.79595 -0.05751 -0.15518 0.19837 1.17442 0.81406 0.75354 0.54805 0.91022 0.91408 0.76949 0.13588 0.13773 0.24810 1.17442 0.81406 0.75354 0.54805 0.91023 0.91407 0.76948 0.13591 0.13772 0.24809 1.17439 0.81400 0.75230 0.58334 0.91888 0.93710 0.74994 0.15156 0.11726 0.23455 1.17439 0.81400 0.75230 0.58335 0.91889 0.93710 0.74993 0.15160 0.11724 0.23454 1.17441 0.81397 0.75464 0.56683 0.91725 0.93833 0.74513 0.07252 0.15963 0.22398 1.17441 0.81397 0.75464 0.56683 0.91724 0.93834 0.74512 0.07247 0.15966 0.22399 1.17460 0.81375 0.79852 0.30335 0.89971 0.76074 0.78612 0.08286 0.14256 0.10322 1.17460 0.81375 0.79852 0.30336 0.89973 0.76075 0.78608 0.08288 0.14255 0.10320 1.17437 0.81432 0.75188 0.67191 0.69095 0.96367 0.97508 0.06722 0.20087 0.19349 1.17437 0.81432 0.75188 0.67190 0.69098 0.96362 0.97510 0.06722 0.20085 0.19351 0.51302 0.22924 0.51302 0.22924 0.51450 0.23100 0.51450 0.23100 0.51198 0.22513 0.51198 0.22512 0.50997 0.25164 0.51338 0.25528 0.50888 0.23984 0.51338 0.25528 0.50997 0.25163 0.50889 0.23984 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 O O O O 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 -0.270205 -0.270225 -0.246761 -0.246759 -0.306465 0.312459 0.399117 0.399120 0.193460 0.193421 -0.405574 -0.405573 -0.433341 -0.433341 -0.366683 -0.366682 0.134592 0.134598 -0.503736 -0.503737 0.257743 0.257743 0.254499 0.254500 0.262897 0.262908 0.238395 0.231340 0.251280 0.231339 0.238400 0.251273 0.00000 -3.14536697e-01 -1.11712737e-06 -8.01137816e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7995 0.0000 -0.0002 0.7995 -91.5328 -92.1151 -123.7277 -0.0003 0.0050 4.2345 10.9257 10.3434 -21.2692 -0.0003 0.0050 4.2345 6.6292 0.0308 -0.1074 17.6307 0.0047 -0.0258 -6.6129 0.0107 -0.0224 0.7274 -3611.3106 -2294.1628 -326.2384 -0.1174 -0.2238 0.0181 -154.9554 -0.3767 -214.1682 -830.9147 -806.1924 -484.5954 13.8051 -0.0442 0.0109 0 -916.6387256 7.464E-9 1.089E-4 8.1230147,7.6900851,-15.8130998,-0.0001989,0.0037511,3.1482722 C01 [X(C16H12O4)] -0.3145367 -0.0000011 -0.0000801 @ -0.000282438 0.000293157 0.000245371 -0.000272334 -0.000304757 -0.000232525 -0.000008575 0.000027627 0.000065955 -0.000001056 -0.000045484 -0.000052717 0.000023877 -0.000000195 -0.000000166 0.000007553 0.000001260 0.000001870 -0.000024883 -0.000100290 0.000018207 -0.000024807 0.000100372 -0.000019134 -0.000029920 0.000106473 0.000047746 -0.000027832 -0.000121311 -0.000035374 0.000006557 0.000050009 -0.000045707 0.000006784 -0.000050347 0.000045812 0.000010290 0.000035318 -0.000004597 0.000010059 -0.000036643 0.000002730 0.000000321 -0.000047224 0.000003785 0.000000414 0.000049105 -0.000002863 0.000128385 -0.000257622 -0.000342354 0.000111567 0.000302662 0.000302695 0.000301422 -0.000099160 0.000030240 0.000300071 0.000098438 -0.000029186 -0.000008453 0.000021379 0.000013086 -0.000008426 -0.000021466 -0.000012966 -0.000015529 0.000010207 0.000010558 -0.000015366 -0.000010216 -0.000010516 0.000003094 0.000009841 -0.000004032 0.000002684 -0.000011372 0.000004045 -0.000037880 0.000018071 -0.000027914 -0.000026329 0.000022688 0.000003362 -0.000032931 -0.000012202 -0.000001051 -0.000025954 -0.000022984 -0.000002945 -0.000038775 -0.000018480 0.000027667 -0.000031592 0.000013148 0.000000917 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000269265 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C16H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18544.inp" -scrdir="/scratch/" chk=000269265-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 000269265 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 16 16 16 16 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 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 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 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 (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| 0.000378 0.000107 0.027931 0.008822 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.915641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1483.4587078401 224 528 224 70 70 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 32 32 32 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.280358 0.000000 2.329190 3.545642 0.000000 3.545594 2.329184 2.834700 0.000000 4.800096 4.800095 4.381584 4.381609 0.000000 3.702522 3.702571 3.078687 3.078748 1.412962 0.000000 5.060446 6.157561 5.133922 5.471532 1.434021 2.530178 0.000000 6.157540 5.060375 5.471479 5.133898 1.434022 2.530180 2.337103 0.000000 2.394711 4.413786 2.446569 3.229552 2.419987 1.453034 2.867887 3.788912 0.000000 4.413665 2.394695 3.229404 2.446564 2.419985 1.453035 3.788910 2.867884 2.629409 0.000000 6.539550 7.076402 6.491132 6.651875 2.338976 3.712073 1.480631 2.331433 4.310893 4.714165 0.000000 7.076423 6.539482 6.651853 6.491116 2.338976 3.712074 2.331433 1.480630 4.714168 4.310891 1.387761 0.000000 4.227980 6.585997 4.811869 5.525127 2.429484 2.914038 1.397637 3.642364 2.502622 4.354198 2.660296 3.714173 0.000000 6.585928 4.227854 5.525027 4.811807 2.429486 2.914042 3.642364 1.397637 4.354200 2.502621 3.714172 2.660295 4.840825 0.000000 2.802881 5.813416 3.571362 4.532291 2.752622 2.474247 2.428921 4.174671 1.411240 3.866399 3.883507 4.682567 1.433009 5.092144 0.000000 5.813301 2.802749 4.532148 3.571292 2.752622 2.474249 4.174669 2.428919 3.866398 1.411238 4.682565 3.883505 5.092141 1.433009 4.933637 0.000000 1.397362 4.163446 1.255014 2.848888 3.808637 2.582074 4.343268 5.082488 1.495249 3.194422 5.784285 6.131123 3.828790 5.392283 2.487627 4.579749 0.000000 4.163253 1.397361 2.848650 1.255015 3.808638 2.582076 5.082492 4.343268 3.194424 1.495248 6.131126 5.784286 5.392288 3.828789 4.579756 2.487622 3.094000 0.000000 1.481335 5.709143 2.719011 4.089667 6.160408 4.957854 6.502676 7.470541 3.755405 5.414670 7.981184 8.469282 5.668323 7.754916 4.238276 6.820999 2.428797 4.828368 0.000000 5.709272 1.481336 4.089906 2.719006 6.160426 4.957940 7.470599 6.502587 5.414883 3.755392 8.469272 7.981098 7.755057 5.668151 6.821215 4.238109 4.828719 2.428797 5.790486 0.000000 7.240488 8.158027 7.380596 7.650401 3.389504 4.720428 2.288356 3.391666 5.145825 5.788782 1.091681 2.216545 3.097544 4.751369 4.478581 5.769084 6.608713 7.186884 8.691334 9.542108 0.000000 8.158043 7.240392 7.650371 7.380560 3.389504 4.720428 3.391665 2.288355 5.788784 5.145822 2.216544 1.091680 4.751369 3.097542 5.769085 4.478579 7.186878 6.608713 9.542107 8.691201 2.681540 0.000000 4.845716 7.670922 5.697584 6.527207 3.444909 4.008469 2.187581 4.524274 3.477897 5.448848 3.032743 4.302394 1.095258 5.803932 2.191207 6.156094 4.671447 6.463839 6.236125 8.815528 3.082616 5.243867 0.000000 7.670848 4.845554 6.527100 5.697500 3.444910 4.008472 4.524273 2.187581 5.448850 3.477897 4.302392 3.032741 5.803931 1.095258 6.156095 2.191209 6.463832 4.671445 8.815372 6.235887 5.243866 3.082614 6.710927 0.000000 2.443357 6.489528 3.772058 5.022534 3.846326 3.453809 3.416734 5.267583 2.149721 4.764228 4.814497 5.720360 2.184933 6.169510 1.094065 5.927908 2.644336 5.258953 3.757120 7.345468 5.270296 6.798042 2.504916 7.239880 0.000000 6.489384 2.443142 5.022362 3.771953 3.846326 3.453811 5.267583 3.416733 4.764228 2.149721 5.720358 4.814496 6.169509 2.184933 5.927909 1.094066 5.258946 2.644330 7.345193 3.756842 6.798042 5.270294 7.239880 2.504917 6.880190 0.000000 2.134622 5.977469 2.699092 4.716743 6.474593 5.302801 6.793417 7.771036 4.106127 5.767432 8.254895 8.751271 5.953428 8.055586 4.550007 7.140160 2.730919 5.251062 1.103431 6.077869 8.948246 9.816091 6.491064 9.103878 4.037512 7.658832 0.000000 2.056889 6.681706 3.786181 4.872240 6.849810 5.733311 7.037666 8.203789 4.451170 6.292490 8.513330 9.112396 6.065391 8.580194 4.681476 7.703114 3.310132 5.731510 1.099027 6.710928 9.140778 10.196403 6.488418 9.653411 4.014548 8.260564 1.818203 0.000000 2.124981 5.116807 2.700179 3.521467 6.387762 5.070178 6.938954 7.594851 4.095557 5.233429 8.394324 8.725123 6.274291 7.688969 4.854708 6.606196 2.706258 4.369093 1.102661 4.972927 9.191214 9.768629 6.957447 8.706647 4.561213 6.983157 1.799198 1.816497 0.000000 6.681910 2.056889 4.872573 3.786176 6.849827 5.733409 8.203852 7.037547 6.292736 4.451154 9.112373 8.513212 8.580359 6.065167 7.703366 4.681268 5.731909 3.310132 6.711043 1.099027 10.196393 9.140596 9.653593 6.488100 8.260888 4.014195 6.886406 7.663548 5.897051 0.000000 5.977445 2.134627 4.716861 2.698985 6.474472 5.302761 7.770936 6.793207 5.767508 4.106040 8.751104 8.254671 8.055562 5.953176 7.140220 4.549793 5.251303 2.730917 6.077709 1.103431 9.815925 8.947981 9.103860 6.490762 7.658953 4.037249 6.533894 6.886099 5.192632 1.818203 0.000000 5.117102 2.124977 3.521841 2.700279 6.387931 5.070394 7.595085 6.939005 5.233795 4.095624 8.725292 8.394399 7.689298 6.274230 6.606590 4.854620 4.369589 2.706258 4.973072 1.102662 9.768819 9.191238 8.707000 6.957311 6.983617 4.560986 5.192901 5.897089 4.107298 1.816498 1.799198 0.000000 C16H12O4 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 0 256.16879999999986 AuxInfo=1/0/N:19,20,11,12,13,14,15,16,7,8,9,10,5,6,17,18,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1/rA:32OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s6;s7;s8s11;s7;s8;s9s13;s10s14;s1s3s9;s2s4s10;s1;s2;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4915648 0.3108659 0.1983077 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 9367 LenP2D= 30701. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.62D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 220 220 220 220 220 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -916.327442244382 -916.406538082145 -0.079095837764 -916.476635258726 -0.070097176581 -915.994381620846 0.482253637880 -916.602351801106 -0.607970180260 -916.629785237470 -0.027433436364 -916.638012480334 -0.008227242864 -916.638757226725 -0.000744746391 -916.638787094196 -0.000029867470 -916.638790552111 -0.000003457915 -916.638812986138 -0.000022434027 -916.638813080253 -0.000000094116 -916.638813225950 -0.000000145697 -916.638813321917 -0.000000095967 -916.638813350074 -0.000000028157 -916.638813351612 -0.000000001538 -916.638813351601 0.000000000011 -916.638813351638 -0.000000000037 -916.638813351647 -0.000000000009 -916.638813352 19 9.123229668758e+02 -5.107420134971e+03 1.794999646904e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 402653184 MDV= 84948387 LenX= 84948387 LenY= 84897770 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237422. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.09D-14 1.01D-09 XBig12= 8.62D+02 1.93D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.09D-14 1.01D-09 XBig12= 3.75D+02 3.75D+00. 96 vectors produced by pass 2 Test12= 1.09D-14 1.01D-09 XBig12= 1.89D+00 1.56D-01. 96 vectors produced by pass 3 Test12= 1.09D-14 1.01D-09 XBig12= 7.42D-04 2.97D-03. 82 vectors produced by pass 4 Test12= 1.09D-14 1.01D-09 XBig12= 1.79D-07 2.99D-05. 17 vectors produced by pass 5 Test12= 1.09D-14 1.01D-09 XBig12= 1.30D-11 3.12D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.01D-09 XBig12= 3.56D-15 5.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 486 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.170 0.000 231.343 0.001 9.868 88.978 555.708 0.000 549.538 0.004 51.618 164.920 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2424.900S 2018-02-28T15:44:57.000+01:00 -18.80405 -18.80404 -18.75575 -18.75574 -10.02775 -10.02773 -9.94613 -9.94613 -9.93908 -9.93907 -9.93825 -9.92806 -9.92805 -9.92544 -9.92543 -9.92483 -9.92482 -9.91787 -9.91748 -9.90785 -1.00622 -1.00277 -0.92814 -0.92383 -0.82843 -0.76989 -0.76728 -0.69823 -0.69409 -0.68169 -0.64758 -0.64419 -0.60086 -0.57412 -0.56417 -0.53245 -0.52555 -0.49512 -0.48019 -0.47065 -0.45173 -0.44358 -0.42748 -0.41752 -0.41653 -0.40932 -0.39818 -0.39702 -0.38684 -0.38489 -0.37765 -0.37696 -0.36527 -0.35584 -0.35288 -0.34099 -0.33381 -0.32858 -0.30759 -0.30663 -0.30076 -0.29932 -0.29421 -0.25727 -0.24732 -0.24057 -0.22811 -0.22595 -0.22080 -0.20412 -0.12367 -0.06596 -0.05260 -0.03647 0.00304 0.01598 0.04726 0.04852 0.05984 0.09169 0.09600 0.09882 0.10469 0.11847 0.12137 0.13267 0.13589 0.15358 0.15967 0.16160 0.16183 0.17455 0.17749 0.18054 0.18544 0.18629 0.19569 0.20528 0.21025 0.22279 0.22511 0.23364 0.24263 0.24965 0.25474 0.25820 0.26456 0.26975 0.27380 0.27786 0.28112 0.29394 0.29808 0.30071 0.31435 0.31975 0.32589 0.32975 0.33280 0.33326 0.34035 0.34944 0.35097 0.36743 0.37005 0.37216 0.37690 0.38819 0.39164 0.39969 0.40750 0.40845 0.41788 0.43149 0.43415 0.43985 0.45304 0.45746 0.45883 0.48472 0.49367 0.49832 0.51603 0.53997 0.54827 0.56527 0.57703 0.58603 0.60293 0.60682 0.61016 0.63048 0.63632 0.64466 0.65226 0.65943 0.69748 0.70462 0.71709 0.73298 0.76698 0.77591 0.78010 0.80615 0.81211 0.82040 0.85563 0.86538 0.88308 0.88583 0.92093 0.92372 0.92915 0.95375 0.95405 0.96552 0.98238 0.99087 0.99842 1.02123 1.02576 1.05039 1.06961 1.07423 1.08087 1.09980 1.12072 1.13165 1.13577 1.16197 1.17378 1.19196 1.22624 1.23346 1.24291 1.28898 1.29906 1.37569 1.41381 1.44019 1.68087 1.71244 1.72283 1.78584 22.24171 22.48788 22.49883 22.50787 22.51273 22.51359 22.54490 22.60598 22.61520 22.62488 22.67270 22.71444 22.72018 22.72816 22.77190 22.82690 41.51054 41.51723 41.55484 41.58865 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 O O O O 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 -0.270168 -0.270187 -0.246608 -0.246606 -0.306671 0.312443 0.399042 0.399046 0.193446 0.193408 -0.405514 -0.405515 -0.433263 -0.433264 -0.366662 -0.366661 0.134413 0.134420 -0.503750 -0.503750 0.257747 0.257748 0.254488 0.254489 0.262903 0.262914 0.238403 0.231344 0.251311 0.231343 0.238408 0.251303 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 O O O O C C C C C C C C C C C C C C C C -0.270168 -0.270187 -0.246608 -0.246606 -0.306671 0.312443 0.399042 0.399046 0.193446 0.193408 -0.147767 -0.147767 -0.178776 -0.178775 -0.103759 -0.103746 0.134413 0.134420 0.217309 0.217304 0.00000 -3.14639234e-01 2.40474233e-05 -2.66442151e-05 2.70169908e+02 -4.46852281e-04 2.31343279e+02 9.59161340e-04 9.86804169e+00 8.89783797e+01 -0.0008 -0.0007 -0.0004 2.0082 8.7931 10.6543 33.8611 40.4320 65.5623 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.7875 40.3972 65.5619 83.7304 112.6227 114.3760 123.5776 153.0034 167.0552 184.8065 195.3186 221.0249 237.3489 266.2184 287.3693 303.1868 330.7238 338.9311 428.6322 431.2896 454.4966 505.6399 528.3745 562.4227 576.8765 600.8106 650.4475 666.4803 697.1301 701.7847 718.4582 740.4166 760.5595 761.6954 771.1215 822.4494 824.5801 869.6214 869.9750 881.0311 932.7608 937.7781 963.8963 974.7003 975.8198 1040.2805 1068.8104 1088.0195 1113.1110 1114.8707 1118.6551 1122.2924 1149.7450 1150.4908 1176.6256 1204.6905 1212.6892 1254.4464 1271.0046 1317.4824 1335.0196 1384.5419 1392.4779 1421.2802 1423.4783 1451.9274 1452.6028 1457.1473 1464.0159 1465.0301 1465.8996 1488.2286 1491.2782 1601.5910 1604.4892 1607.7613 1618.7642 1626.1059 3003.3205 3003.4722 3106.0268 3106.1585 3142.4886 3142.5279 3147.9097 3147.9441 3169.7848 3169.9240 3180.1143 3206.4659 7.0343 4.2129 4.7125 4.1640 1.9004 1.0880 1.5843 3.7133 4.0303 8.3975 4.7813 5.9236 7.9453 4.7874 5.4159 4.4073 4.7205 7.2710 5.0064 5.3388 3.3806 5.6244 4.4766 6.5267 5.9412 4.6573 6.5541 4.4431 6.1046 5.3098 3.9174 6.2581 2.8405 6.1483 2.6521 5.2250 3.7476 1.9942 1.4507 2.9723 1.4002 6.9825 5.0649 1.4799 1.4493 2.5712 4.5774 1.3963 1.4234 1.2834 1.6140 2.4045 1.4517 1.4798 2.7003 1.6774 6.6787 2.3351 1.8011 2.5828 2.4023 4.2377 3.4785 1.1926 1.2554 1.0519 1.0496 4.1190 1.0850 1.0526 5.0335 4.8937 4.8237 9.5744 7.4577 8.8822 8.6429 9.5082 1.0295 1.0295 1.1044 1.1044 1.0904 1.0903 1.1048 1.1048 1.0942 1.0941 1.0887 1.1053 0.0047 0.0041 0.0119 0.0172 0.0142 0.0084 0.0143 0.0512 0.0663 0.1690 0.1075 0.1705 0.2637 0.1999 0.2635 0.2387 0.3042 0.4921 0.5419 0.5851 0.4114 0.8472 0.7363 1.2164 1.1649 0.9905 1.6338 1.1628 1.7480 1.5408 1.1914 2.0214 0.9681 2.1017 0.9291 2.0824 1.5013 0.8885 0.6469 1.3593 0.7178 3.6179 2.7726 0.8284 0.8131 1.6394 3.0808 0.9739 1.0391 0.9399 1.1900 1.7844 1.1307 1.1541 2.2026 1.4343 5.7869 2.1650 1.7143 2.6414 2.5226 4.7862 3.9739 1.4194 1.4988 1.3065 1.3049 5.1529 1.3702 1.3311 6.3728 6.3860 6.3204 14.4699 11.3117 13.5274 13.3437 14.8131 5.4710 5.4718 6.2773 6.2778 6.3446 6.3437 6.4500 6.4502 6.4777 6.4774 6.4869 6.6957 6.6641 0.1906 1.2765 1.8858 1.1377 0.0066 0.4534 0.0283 12.1323 0.7837 0.0287 0.0420 5.4242 4.9011 13.2936 18.0132 7.2389 7.4529 0.1957 3.0622 0.6958 2.5088 8.9650 0.3362 0.6162 3.0132 3.2214 0.2886 9.5562 0.5306 40.9743 7.8808 13.6212 0.4251 0.6435 1.1376 4.2131 104.4731 0.6085 37.3539 0.0158 3.4423 16.9492 1.8090 1.5075 95.6896 140.0317 165.8629 12.1125 2.7540 52.2453 2.3393 26.0611 70.1393 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