Gaussian 09 GINC-KIMIK2023 CBGUSER 000085803 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18510.inp" -scrdir="/scratch/" chk=000085803.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000085803 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 9 10 9 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 11 21 22 23 24 25 1.3634 1.4312 1.2236 1.53 1.5343 1.5024 1.0985 1.5324 1.0968 1.0982 1.5011 1.0974 1.0969 1.4978 1.0964 1.0962 1.3395 1.0862 1.0861 1.5138 1.0956 1.0958 1.0935 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 8 6 6 7 1 1 2 1 1 1 11 11 21 10 10 10 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 19 7 20 20 2 3 3 11 21 22 21 22 22 23 24 25 24 25 25 115.4433 112.1059 109.9595 109.4036 110.9565 107.0917 107.1504 112.8355 110.9115 108.4957 109.1831 108.6955 106.496 114.1519 109.0309 110.3877 107.3881 108.946 106.6277 113.348 109.9643 108.7776 108.5122 109.2619 106.767 123.4583 117.4102 119.1307 123.2088 117.5783 119.2129 126.4177 109.5284 124.0539 109.0086 109.4649 109.4458 109.7579 109.7561 109.3932 110.9619 110.602 110.6045 108.8478 108.8476 106.8628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 5 5 19 19 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 2 3 11 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 8 19 8 19 8 19 7 20 7 20 7 20 6 20 6 20 23 24 25 23 24 25 23 24 25 -0.0096 179.9759 -179.9988 -59.9344 59.9506 -53.4554 -176.3139 67.0488 70.4773 -52.3813 -169.0185 -172.101 65.0405 -51.5968 37.7023 -82.3716 160.8128 -85.6717 154.2544 37.4388 157.705 37.631 -79.1845 87.666 -92.348 -147.7356 32.2504 -31.1484 148.8376 41.1741 -80.4769 162.9278 164.9915 43.3405 -73.2548 -79.2158 159.1333 42.5379 -10.8595 168.8271 110.1308 -70.1825 -134.7486 44.9381 -14.0258 165.9356 108.4344 -71.6041 -135.5083 44.4532 -1.4006 178.6386 178.9179 -1.043 -179.9897 -59.0857 59.105 60.127 -178.9691 -60.7783 -60.1308 60.7731 178.9638 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4261 LenP2D= 14874. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.18D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00276 0.00581 0.00611 0.00953 0.01261 0.01335 0.01806 0.02209 0.03040 0.03332 0.04152 0.04286 0.04698 0.05097 0.05214 0.05358 0.05540 0.05707 0.05779 0.05816 0.06138 0.06318 0.08060 0.08356 0.09226 0.09385 0.09683 0.11177 0.12082 0.13580 0.15284 0.15948 0.15982 0.16023 0.16075 0.16425 0.17651 0.19675 0.21699 0.21981 0.23470 0.25978 0.26961 0.27879 0.28571 0.29687 0.30868 0.31349 0.31920 0.33622 0.33854 0.33917 0.34005 0.34073 0.34111 0.34121 0.34167 0.34239 0.34263 0.34407 0.35018 0.35252 0.36153 0.37915 0.40838 0.51523 0.56746 0.96383 RFO step: Lambda=-8.87359044D-08. 1 2 3 0.00154888 0.00000214 0.00000000 0.00000541 0.00000527 0.00000527 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 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 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 2.64370 2.82666 2.36822 2.93383 2.92997 2.90006 2.09933 2.92188 2.08461 2.09294 2.87044 2.09701 2.09065 2.87007 2.09831 2.09406 2.56859 2.07644 2.07683 2.88237 2.08854 2.08827 2.08888 2.08541 2.08527 2.02372 1.93634 1.98058 1.88886 1.92854 1.89622 1.82810 1.94783 1.92546 1.87507 1.92640 1.90487 1.88222 1.96246 1.90883 1.90554 1.91433 1.91111 1.85866 1.95235 1.91694 1.91348 1.91682 1.91579 1.84545 2.16227 2.03388 2.08695 2.14948 2.04800 2.08570 2.13219 1.94999 2.19976 1.86365 1.89081 1.88976 1.96635 1.96625 1.88437 1.91633 1.93668 1.93659 1.89059 1.89076 1.89163 -0.00665 3.08416 -3.13174 -1.00951 1.02992 -1.04203 3.09284 1.04544 1.14141 -1.00691 -3.05431 -3.12082 1.01405 -1.03335 0.73107 -1.40003 2.85577 -1.48137 2.67072 0.64333 2.80543 0.67433 -1.35306 0.60604 -2.58872 2.79365 -0.40110 -1.45050 1.63793 0.78619 -1.34697 2.91562 2.93397 0.80081 -1.21979 -1.28358 2.86645 0.84585 -0.21293 2.91477 1.91505 -1.24043 -2.33446 0.79325 -0.26150 2.88306 1.87173 -1.26689 -2.38961 0.75496 -0.03070 3.10786 3.12519 -0.01944 -3.14111 -1.05165 1.05247 1.06838 -3.12535 -1.02123 -1.06875 1.02071 3.12483 0.00005 0.00008 -0.00012 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00006 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00021 0.00049 -0.00012 0.00007 -0.00011 -0.00039 -0.00007 -0.00012 -0.00004 0.00002 0.00001 0.00000 -0.00012 -0.00005 -0.00002 -0.00004 -0.00007 -0.00004 -0.00003 -0.00013 -0.00005 -0.00009 -0.00001 -0.00004 -0.00002 -0.00027 -0.00013 -0.00003 -0.00019 0.00007 -0.00011 0.00040 0.00030 -0.00016 -0.00015 -0.00001 -0.00004 0.00006 0.00000 -0.00017 0.00004 -0.00013 -0.00007 0.00037 0.00029 0.00022 -0.00024 -0.00024 -0.00008 0.00003 -0.00009 0.00011 -0.00002 0.00011 -0.00012 0.00002 0.00002 -0.00016 0.00015 -0.00004 -0.00022 -0.00007 -0.00007 0.00019 0.00018 0.00014 0.00000 -0.00002 -0.00003 -0.00008 -0.00002 -0.00004 -0.00043 -0.00234 -0.00256 -0.00250 0.00034 0.00027 0.00037 0.00032 0.00025 0.00035 0.00067 0.00060 0.00070 0.00098 0.00127 0.00091 0.00105 0.00135 0.00098 0.00060 0.00090 0.00053 0.00006 -0.00033 -0.00007 -0.00046 0.00005 -0.00034 -0.00142 -0.00146 -0.00149 -0.00143 -0.00148 -0.00151 -0.00139 -0.00143 -0.00146 -0.00130 -0.00151 -0.00161 -0.00182 -0.00129 -0.00150 0.00133 0.00145 0.00164 0.00176 0.00149 0.00161 0.00006 -0.00006 0.00027 0.00016 -0.00017 -0.00011 -0.00015 0.00017 0.00022 0.00019 -0.00017 -0.00012 -0.00015 0.00007 0.00005 -0.00010 0.00004 -0.00009 0.00016 0.00005 0.00009 0.00002 -0.00007 0.00015 -0.00006 0.00007 0.00006 0.00004 0.00007 0.00006 0.00002 0.00002 0.00003 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00004 0.00014 -0.00007 -0.00006 -0.00002 0.00018 -0.00018 -0.00012 -0.00001 0.00015 -0.00005 0.00008 -0.00005 -0.00009 0.00016 0.00015 0.00006 -0.00015 -0.00014 0.00004 0.00005 0.00000 0.00011 -0.00007 -0.00015 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00007 0.00007 -0.00015 0.00008 -0.00004 -0.00006 0.00008 -0.00011 0.00004 0.00009 -0.00003 0.00007 -0.00001 0.00003 0.00002 -0.00007 0.00004 0.00003 -0.00187 -0.00206 -0.00194 -0.00009 0.00006 0.00004 -0.00006 0.00009 0.00007 -0.00035 -0.00020 -0.00022 0.00007 -0.00006 -0.00008 0.00007 -0.00006 -0.00008 0.00019 0.00006 0.00004 0.00235 0.00234 0.00247 0.00245 0.00257 0.00255 -0.00009 -0.00030 -0.00014 -0.00021 -0.00042 -0.00027 -0.00025 -0.00046 -0.00031 0.00016 0.00001 0.00035 0.00020 0.00013 -0.00002 0.00018 0.00026 0.00036 0.00043 0.00020 0.00027 -0.00026 -0.00034 -0.00011 -0.00019 -0.00035 -0.00030 -0.00034 -0.00019 -0.00013 -0.00018 -0.00025 -0.00019 -0.00024 0.00028 0.00054 -0.00021 0.00011 -0.00020 -0.00023 -0.00002 -0.00002 -0.00002 -0.00005 0.00016 -0.00006 -0.00005 0.00001 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00010 -0.00002 -0.00012 -0.00001 -0.00001 0.00001 -0.00023 0.00000 -0.00009 -0.00024 0.00006 0.00007 0.00022 0.00017 -0.00017 0.00000 -0.00005 0.00004 0.00001 -0.00012 0.00000 0.00020 -0.00007 -0.00022 0.00023 0.00032 0.00028 -0.00023 -0.00012 -0.00014 -0.00013 -0.00011 0.00010 0.00001 0.00009 -0.00018 0.00009 0.00009 -0.00032 0.00022 -0.00008 -0.00028 0.00001 -0.00018 0.00024 0.00027 0.00010 0.00007 -0.00003 0.00000 -0.00006 -0.00009 0.00000 -0.00039 -0.00420 -0.00462 -0.00444 0.00026 0.00033 0.00041 0.00027 0.00034 0.00042 0.00033 0.00040 0.00048 0.00105 0.00121 0.00083 0.00112 0.00129 0.00090 0.00079 0.00096 0.00057 0.00242 0.00201 0.00240 0.00198 0.00262 0.00221 -0.00151 -0.00176 -0.00164 -0.00165 -0.00190 -0.00178 -0.00164 -0.00189 -0.00177 -0.00114 -0.00150 -0.00127 -0.00162 -0.00116 -0.00151 0.00151 0.00170 0.00200 0.00219 0.00169 0.00188 -0.00020 -0.00040 0.00016 -0.00003 -0.00052 -0.00041 -0.00049 -0.00002 0.00009 0.00001 -0.00042 -0.00031 -0.00039 2.64398 2.82721 2.36801 2.93394 2.92977 2.89983 2.09930 2.92186 2.08459 2.09289 2.87060 2.09695 2.09060 2.87008 2.09833 2.09409 2.56858 2.07641 2.07682 2.88227 2.08852 2.08815 2.08887 2.08541 2.08528 2.02349 1.93634 1.98049 1.88862 1.92860 1.89629 1.82832 1.94800 1.92529 1.87507 1.92635 1.90492 1.88223 1.96233 1.90883 1.90574 1.91426 1.91090 1.85888 1.95267 1.91722 1.91325 1.91670 1.91564 1.84533 2.16217 2.03398 2.08695 2.14957 2.04781 2.08580 2.13227 1.94966 2.19997 1.86357 1.89054 1.88977 1.96617 1.96649 1.88464 1.91643 1.93675 1.93657 1.89059 1.89070 1.89154 -0.00665 3.08377 -3.13594 -1.01413 1.02547 -1.04177 3.09317 1.04585 1.14167 -1.00657 -3.05389 -3.12049 1.01445 -1.03287 0.73212 -1.39882 2.85660 -1.48024 2.67200 0.64424 2.80622 0.67528 -1.35248 0.60846 -2.58671 2.79605 -0.39912 -1.44788 1.64014 0.78468 -1.34873 2.91398 2.93232 0.79891 -1.22156 -1.28522 2.86456 0.84408 -0.21407 2.91328 1.91379 -1.24205 -2.33561 0.79173 -0.25999 2.88477 1.87373 -1.26470 -2.38791 0.75684 -0.03090 3.10746 3.12535 -0.01947 3.14156 -1.05205 1.05198 1.06836 -3.12526 -1.02123 -1.06917 1.02040 3.12443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000016 0.006275 0.001549 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.569802e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 11 9 10 9 4 5 9 12 6 13 14 7 15 16 8 17 18 8 19 20 11 21 22 23 24 25 1.399 1.4958 1.2532 1.5525 1.5505 1.5346 1.1109 1.5462 1.1031 1.1075 1.519 1.1097 1.1063 1.5188 1.1104 1.1081 1.3592 1.0988 1.099 1.5253 1.1052 1.1051 1.1054 1.1036 1.1035 -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 = 0.0|-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 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 9 4 4 4 5 5 9 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 8 6 6 7 1 1 2 1 1 1 11 11 21 10 10 10 23 23 24 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 10 5 9 12 9 12 12 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 8 19 19 7 20 20 2 3 3 11 21 22 21 22 22 23 24 25 24 25 25 115.9507 110.9441 113.479 108.2236 110.497 108.6456 104.7426 111.6023 110.3207 107.4334 110.3745 109.1411 107.8431 112.4405 109.3677 109.1795 109.683 109.4988 106.4931 111.8616 109.8327 109.6342 109.8256 109.7666 105.7366 123.8892 116.5329 119.5732 123.1563 117.3415 119.502 122.1654 111.726 126.0367 106.7794 108.3356 108.2755 112.6634 112.658 107.9665 109.7974 110.9635 110.9585 108.3227 108.3325 108.3826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 5 5 5 9 9 9 12 12 12 4 4 4 9 9 9 12 12 12 4 4 5 5 12 12 3 3 3 13 13 13 14 14 14 3 3 15 15 16 16 4 4 17 17 18 18 5 5 19 19 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 2 3 11 21 22 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 1 2 1 2 1 2 8 17 18 8 17 18 8 17 18 8 19 8 19 8 19 7 20 7 20 7 20 6 20 6 20 23 24 25 23 24 25 23 24 -0.3809 176.7094 -179.4355 -57.8408 59.0098 -59.704 177.2068 59.8992 65.3978 -57.6915 -174.9991 -178.8098 58.1009 -59.2066 41.8874 -80.2158 163.6237 -84.876 153.0208 36.8603 160.7392 38.636 -77.5245 34.7233 -148.3228 160.0646 -22.9815 -83.1076 93.8463 45.0454 -77.1756 167.0527 168.104 45.883 -69.8886 -73.5436 164.2354 48.4637 -12.2 167.0041 109.7244 -71.0715 -133.7545 45.4496 -14.9829 165.1874 107.2422 -72.5875 -136.9143 43.256 -1.7588 178.0673 179.0599 -1.1139 180.0279 -60.255 60.3019 61.2137 -179.0693 -58.5124 -61.2347 58.4824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310163 0.000000 2.342135 2.411054 0.000000 3.117946 3.249429 1.530049 0.000000 3.619712 2.848019 1.534270 2.542019 0.000000 4.036119 3.322277 2.551326 1.532427 2.987640 0.000000 4.574197 3.203660 2.547957 2.869621 1.501133 2.497109 0.000000 4.723232 3.393276 2.890986 2.532036 2.502976 1.497841 1.339508 0.000000 1.363421 1.223582 1.502404 2.483476 2.502016 3.100465 3.281491 3.497669 0.000000 1.431168 2.722127 3.672593 4.381237 4.798285 5.046124 5.618124 5.707536 2.363001 0.000000 2.398120 4.211166 4.724713 5.311837 5.983943 6.176904 6.935716 7.005212 3.659002 1.513761 0.000000 2.377428 3.202806 1.098454 2.159715 2.133361 3.487891 3.427412 3.895557 2.106447 3.783011 4.551865 0.000000 2.863382 3.558785 2.177631 1.096832 3.495970 2.157768 3.908553 3.449454 2.684003 4.016696 4.730925 2.540716 0.000000 3.964342 4.237457 2.147852 1.098225 2.825204 2.152518 3.166913 2.928957 3.418317 5.310942 6.114345 2.418732 1.758752 0.000000 4.324951 3.908860 2.157870 2.964105 1.097428 3.598208 2.107692 3.121515 3.401355 5.603922 6.645663 2.315039 3.933297 2.833205 0.000000 3.685113 2.704269 2.174770 3.468512 1.096862 3.871456 2.127367 3.270409 2.599164 4.667156 5.896715 2.601626 4.305775 3.864576 1.759645 0.000000 3.826325 2.960040 2.970262 2.167438 3.584792 1.096411 3.119011 2.118607 2.969922 4.569616 5.741154 3.950097 2.392159 3.041346 4.385646 4.271174 0.000000 4.934673 4.399147 3.465486 2.152095 3.878876 1.096218 3.271982 2.128037 4.130267 5.947404 6.966655 4.268895 2.563972 2.360905 4.295266 4.843731 1.759905 0.000000 5.483392 3.901653 3.528451 3.948542 2.221408 3.475270 1.086246 2.095434 4.163672 6.446674 7.809191 4.321786 4.994306 4.157328 2.601319 2.479275 4.038448 4.146257 0.000000 5.698463 4.167832 3.972039 3.512210 3.480772 2.220238 2.096187 1.086106 4.460413 6.576353 7.911204 4.981451 4.346668 3.838404 4.036269 4.143348 2.625410 2.481097 2.398439 0.000000 2.072102 2.696461 4.017095 4.990475 4.858555 5.578134 5.704589 5.984342 2.642445 1.095608 2.147818 4.137131 4.820953 5.911837 5.689182 4.480385 5.127727 6.567768 6.394179 6.826211 0.000000 2.071980 2.696358 4.017176 4.445930 5.132443 4.817575 5.684478 5.551231 2.642340 1.095761 2.147909 4.365656 4.017853 5.469744 6.038790 5.093026 4.133137 5.662696 6.521122 6.301377 1.788383 0.000000 3.355506 4.840824 5.697225 6.282174 6.891609 7.019455 7.773729 7.817710 4.502093 2.161405 1.093531 5.593523 5.691933 7.135537 7.612304 6.720593 6.469185 7.814032 8.603976 8.665368 2.496843 2.496917 0.000000 2.655301 4.637070 4.819533 5.107901 6.228121 6.013240 7.124226 7.036204 3.946021 2.157997 1.094982 4.627709 4.342095 5.847964 6.835793 6.327475 5.588962 6.666474 8.080870 7.934544 3.062244 2.496439 1.780013 0.000000 2.655529 4.637240 4.819548 5.580800 6.008248 6.628449 7.140095 7.377205 3.946200 2.158099 1.095076 4.416474 5.082912 6.256852 6.534236 5.854010 6.347958 7.438410 7.980548 8.350721 2.496508 3.062467 1.780087 1.758932 0.000000 2.5048365 0.6060540 0.5823262 -9.89420 -9.89033 -9.89031 -9.88637 -9.88110 -9.87969 -1.02676 -0.94559 -0.76499 -0.71505 -0.67959 -0.67231 -0.60268 -0.55648 -0.54817 -0.50979 -0.47137 -0.44883 -0.44024 -0.41511 -0.40321 -0.39900 -0.37991 -0.36412 -0.35618 -0.35349 -0.34098 -0.33754 -0.32922 -0.31567 -0.30961 -0.29225 -0.27786 -0.26546 -0.25458 -0.22026 -0.19678 -0.03279 0.00614 0.07497 0.09123 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13232 0.85930 0.95001 0.87457 1.00588 1.24269 1.20711 0.12995 0.43730 0.39165 1.13248 0.85919 0.97451 0.84011 1.29489 1.02742 1.07831 0.43167 0.32241 0.24519 1.17422 0.81404 0.72343 0.60827 0.88166 0.87888 0.90574 0.06862 0.00745 0.14841 1.17425 0.81421 0.72471 0.62940 0.91088 0.87058 0.89543 0.19350 0.11687 0.13144 1.17422 0.81420 0.72528 0.64796 0.88032 0.90334 0.91257 0.09593 0.15993 0.14755 1.17422 0.81424 0.72598 0.62680 0.89908 0.90477 0.89461 0.12066 0.15401 0.13006 1.17441 0.81418 0.75182 0.49291 0.85189 0.91324 0.83745 0.14244 0.10399 0.10033 1.17441 0.81418 0.75118 0.49579 0.85910 0.88707 0.85949 0.14393 0.04309 0.16445 1.17456 0.81385 0.80677 0.22129 0.84796 0.76159 0.86669 0.05965 0.15634 0.09329 1.17431 0.81426 0.74860 0.57270 0.78386 0.96643 0.87444 0.01847 0.16797 0.11036 1.17418 0.81434 0.72688 0.67153 0.88718 0.92656 0.92387 0.14479 0.21081 0.20348 0.51702 0.23915 0.51780 0.25584 0.51767 0.25782 0.51622 0.26415 0.51436 0.26151 0.51532 0.25514 0.51686 0.27084 0.52153 0.27446 0.52183 0.27207 0.51796 0.25884 0.51826 0.25958 0.51197 0.27278 0.51278 0.25969 0.51271 0.25884 -1.2937 1.1045 -1.2106 2.0878 -58.7009 -65.3739 -67.7411 0.6353 -1.9611 3.9551 5.2377 -1.4353 -3.8025 0.6353 -1.9611 3.9551 -23.5476 -5.9389 -2.8359 6.9009 -7.4869 14.0971 5.5098 2.1467 -2.5414 0.0773 -2030.6108 -392.2006 -297.9429 3.7998 0.7431 2.9777 -3.0262 -2.0349 0.4025 -405.4187 -394.1892 -123.4034 2.0914 -0.0250 4.2787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322584 0.000000 2.429355 2.487683 0.000000 2.794480 3.723647 1.552514 0.000000 3.752742 2.889553 1.550475 2.556398 0.000000 3.309886 4.059644 2.562918 1.546192 3.037124 0.000000 4.328369 3.585367 2.551323 2.872823 1.518970 2.532260 0.000000 4.159629 4.053451 2.897490 2.538949 2.541112 1.518776 1.359241 0.000000 1.398984 1.253209 1.534647 2.581459 2.534851 3.135829 3.285333 3.505686 0.000000 1.495805 2.735517 3.813516 4.261279 4.972055 4.539188 5.466128 5.287314 2.454797 0.000000 2.425125 4.226687 4.839020 4.894577 6.166043 5.152289 6.592328 6.184489 3.725962 1.525286 0.000000 2.821575 2.975452 1.110915 2.173283 2.177036 3.508583 3.470854 3.934169 2.111154 4.153479 5.091860 0.000000 2.498915 4.071578 2.194698 1.103131 3.515474 2.189811 3.933577 3.483949 2.825291 3.906687 4.235957 2.498421 0.000000 3.831640 4.583643 2.160377 1.107536 2.761369 2.177238 3.094635 2.893282 3.505708 5.318721 5.910958 2.463538 1.786688 0.000000 4.586600 3.856029 2.185530 2.966528 1.109687 3.663362 2.161975 3.191619 3.446126 5.885104 7.009256 2.377376 3.915967 2.747620 0.000000 3.980520 2.458253 2.180594 3.492391 1.106323 3.923734 2.157094 3.315167 2.600677 4.964955 6.318529 2.621734 4.339091 3.814845 1.775508 0.000000 2.825994 3.815079 2.954284 2.188293 3.634344 1.110378 3.170769 2.164150 2.963318 3.804693 4.332445 3.921705 2.445141 3.084713 4.447848 4.320511 0.000000 4.181865 5.157540 3.508570 2.184055 3.952527 1.108127 3.327034 2.161706 4.186974 5.382202 5.765592 4.328290 2.591994 2.437614 4.392833 4.918742 1.768704 0.000000 5.292919 4.200697 3.540377 3.963176 2.237366 3.524878 1.098805 2.128177 4.161212 6.318993 7.522299 4.377479 5.031046 4.088200 2.659547 2.505124 4.108639 4.216234 0.000000 5.036233 4.896140 3.989210 3.532317 3.530427 2.246723 2.127588 1.099010 4.465259 6.028513 6.861947 5.033049 4.396515 3.821587 4.125077 4.199587 2.682256 2.511871 2.442823 0.000000 2.121092 2.670079 4.107049 4.857212 5.189089 5.335435 5.903224 5.953874 2.703416 1.105205 2.201608 4.235659 4.552426 5.845159 6.043901 4.989602 4.722461 6.247923 6.692195 6.761685 0.000000 2.120208 2.680413 4.146479 4.602562 5.052747 4.539901 5.296824 5.074115 2.710883 1.105062 2.201431 4.704478 4.437534 5.697667 6.073189 4.967758 3.686738 5.410964 6.036183 5.668542 1.787765 0.000000 3.398162 4.867408 5.825932 5.966534 7.083199 6.138743 7.482461 7.091417 4.587705 2.165751 1.105386 6.075930 5.338067 6.998732 7.967346 7.129093 5.248597 6.755962 8.354363 7.705865 2.551150 2.551127 0.000000 2.679564 4.655140 4.947484 4.683439 6.252985 4.700956 6.462145 5.838149 4.008281 2.179166 1.103554 5.349842 3.995392 5.693471 7.103597 6.554161 3.798651 5.156564 7.411951 6.404961 3.115654 2.550685 1.790719 0.000000 2.679848 4.649043 4.914057 4.933717 6.363479 5.473554 6.968128 6.617621 4.002933 2.179045 1.103478 4.941717 4.122201 5.840741 7.078202 6.570515 4.811016 6.029442 7.955670 7.390735 2.550910 3.115364 1.790768 1.789848 0.000000 1.9293991 0.6923946 0.6043341 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4282 LenP2D= 14953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.33D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.845277079011 -500.838540715386 0.006736363625 -501.031134269989 -0.192593554603 -500.914138296411 0.116995973578 -501.107349155688 -0.193210859278 -501.130365299843 -0.023016144155 -501.130554596212 -0.000189296369 -501.130614903700 -0.000060307487 -501.130627396783 -0.000012493083 -501.130643258890 -0.000015862107 -501.130642916648 0.000000342242 -501.130643660754 -0.000000744105 -501.130643676808 -0.000000016054 -501.130643731496 -0.000000054688 -501.130643732882 -0.000000001386 -501.130643732972 -0.000000000090 -501.130643732986 -0.000000000015 -501.130643733 17 4.993482757298e+02 -2.440908362160e+03 8.045896666261e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.08992712e-01 4.34528424e-01 -4.76269449e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004614619 0.010214384 -0.015845343 -0.005558871 -0.021853123 0.039842168 -0.000240908 -0.007053140 -0.012399400 0.005362992 0.008853706 -0.000896220 0.007062929 -0.000748746 0.000745383 -0.001149624 0.000936266 0.001708874 -0.000911828 -0.007517923 -0.002842963 0.004821942 0.007229138 0.003820026 0.024077441 0.010560372 -0.030012112 -0.027164807 -0.002489207 0.015402857 0.001324093 0.004176231 -0.007836021 -0.003969809 0.004117705 -0.003338997 -0.005651192 0.003136833 -0.001356467 0.003227055 0.000361567 -0.005129026 0.001059398 -0.000975800 -0.009022215 -0.003438096 -0.005649908 -0.000483080 -0.004642107 0.001768802 0.007652769 0.003030633 0.007122841 0.001918654 0.004421634 -0.007370936 0.000164442 0.005925857 0.001491255 0.006109056 0.002030328 -0.006760359 0.004207435 0.002748426 -0.001130146 0.007657500 -0.004737981 -0.001558715 0.004247794 -0.000592339 0.006589090 0.000713689 -0.002420545 -0.003450186 -0.005028805 0.039842168 0.009282313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -501.142134230569 -501.142156092031 -0.000021861461 -501.142154878928 0.000001213103 -501.142156242252 -0.000001363325 -501.142156272290 -0.000000030038 -501.142156278536 -0.000000006246 -501.142156278768 -0.000000000231 -501.142156278770 -0.000000000002 -501.142156278780 -0.000000000010 -501.142156279 9 4.985934941121e+02 -2.429997720316e+03 7.996502209660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.800338 -18.754093 -10.020556 -9.954668 -9.918700 -9.896220 -9.894906 -9.894178 -9.893031 -9.891704 -9.890996 -1.001155 -0.922799 -0.759005 -0.705246 -0.677082 -0.666308 -0.593310 -0.554185 -0.549380 -0.502851 -0.463123 -0.446662 -0.430338 -0.413591 -0.405425 -0.384859 -0.369550 -0.366651 -0.357532 -0.350673 -0.338966 -0.334613 -0.332455 -0.313071 -0.308324 -0.293047 -0.276366 -0.264662 -0.252726 -0.219881 -0.203587 -0.040724 -0.006997 0.053839 0.085472 0.101630 0.107802 0.113475 0.114911 0.130186 0.139775 0.149137 0.159324 0.161374 0.167313 0.170099 0.174235 0.178934 0.183454 0.191098 0.199392 0.201551 0.210734 0.223273 0.228461 0.253997 0.268479 0.272472 0.278680 0.284549 0.286554 0.300366 0.311453 0.317248 0.326780 0.349048 0.365228 0.368137 0.383267 0.386984 0.404716 0.411903 0.424249 0.444963 0.449330 0.455422 0.479518 0.493696 0.502123 0.530922 0.545257 0.573077 0.587551 0.624021 0.655632 0.713970 0.729205 0.779234 0.797896 0.824855 0.840407 0.865035 0.892754 0.910589 0.936982 0.953626 0.966103 0.998929 1.010556 1.043987 1.059086 1.077111 1.083334 1.111758 1.122790 1.133426 1.139165 1.198566 1.207231 1.256378 1.264856 1.323119 1.383706 1.511576 1.676507 1.758366 22.375740 22.456047 22.492513 22.587971 22.615938 22.617991 22.658900 22.664401 22.727860 41.518543 41.562038 29.115570 29.116917 15.956936 15.959751 15.957423 15.956607 15.957315 15.958044 15.957738 15.956436 15.957824 2.482598 2.814263 1.380557 1.537140 1.509069 1.469962 1.590490 1.477132 1.426270 1.639258 1.336041 0.989634 1.061291 1.390355 1.766702 1.437102 1.297563 1.277350 1.305946 1.258820 1.242572 1.324538 1.181932 1.369578 1.373598 1.935008 1.395510 1.372766 2.251379 2.386266 1.165496 2.252107 1.348500 2.110574 1.188334 1.186739 1.144316 1.147116 1.143601 1.231009 1.396644 1.294948 1.158810 1.280090 1.260986 1.269318 1.235718 1.116558 1.335732 1.278867 1.430294 1.372911 1.116228 1.782973 1.559465 1.582892 1.410998 1.195498 1.476621 1.271879 1.367153 1.429971 1.493851 1.317345 1.355596 2.058584 1.642991 1.574456 1.462722 2.026071 1.925622 2.329206 1.663447 2.337091 2.419416 2.208854 2.284812 1.845698 2.514993 2.619014 2.082317 1.992105 1.905324 2.118710 2.792147 1.821204 2.214672 2.595139 2.450537 2.739758 2.758479 3.017209 2.975167 2.928347 3.066697 3.005028 3.054225 2.927836 2.929563 2.814453 2.545799 2.638064 2.662921 2.730200 2.724424 2.649062 2.777954 2.679772 2.761875 2.924054 2.688339 2.754831 2.963631 2.955864 5.055284 5.390164 57.409897 57.398006 57.405004 57.405662 57.406313 57.389162 57.387028 57.389283 57.379098 105.849408 105.840364 4.985934941121D+02 PT1891.600S 2017-06-14T03:13:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O C C C C C C C C C H H H H H H H H H H H H H H -0.230776 -0.206164 -0.210715 -0.461276 -0.461285 -0.444423 -0.182659 -0.192690 0.198007 -0.231401 -0.683623 0.243826 0.226359 0.224517 0.219628 0.224132 0.229536 0.212292 0.204008 0.206105 0.223201 0.222165 0.215249 0.227537 0.228452 0.00000 -9.89622 -9.89491 -9.89418 -9.89303 -9.89170 -9.89100 -1.00116 -0.92280 -0.75900 -0.70525 -0.67708 -0.66631 -0.59331 -0.55418 -0.54938 -0.50285 -0.46312 -0.44666 -0.43034 -0.41359 -0.40542 -0.38486 -0.36955 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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 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 -18.80034 -18.75409 -10.02056 -9.95467 -9.91870 -9.89622 -9.89491 -9.89418 -9.89303 -9.89170 -9.89100 -1.00116 -0.92280 -0.75900 -0.70525 -0.67708 -0.66631 -0.59331 -0.55418 -0.54938 -0.50285 -0.46312 -0.44666 -0.43034 -0.41359 -0.40542 -0.38486 -0.36955 -0.36665 -0.35753 -0.35067 -0.33897 -0.33461 -0.33245 -0.31307 -0.30832 -0.29305 -0.27637 -0.26466 -0.25273 -0.21988 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0.00664 -0.00279 -0.00271 -0.00011 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13242 0.85925 0.95128 0.90253 1.01576 1.18503 1.21088 0.20553 0.38501 0.42558 1.13253 0.85916 0.97605 0.85395 1.26354 1.06037 1.05414 0.43591 0.24403 0.36234 1.17431 0.81406 0.72265 0.62192 0.84728 0.88042 0.90093 0.06402 0.01359 0.16567 1.17429 0.81425 0.72285 0.64397 0.93038 0.85267 0.87479 0.19743 0.10576 0.10299 1.17426 0.81424 0.72272 0.66480 0.86749 0.91712 0.89227 0.10462 0.18347 0.11768 1.17427 0.81425 0.72415 0.64673 0.89967 0.90091 0.87283 0.14075 0.16961 0.10393 1.17446 0.81421 0.75151 0.51015 0.84117 0.89338 0.84439 0.18344 0.09479 0.07818 1.17446 0.81421 0.75099 0.51425 0.82652 0.87686 0.87590 0.14300 0.06560 0.15518 1.17469 0.81388 0.80744 0.26775 0.83992 0.81839 0.76039 0.05928 0.08542 0.14473 1.17444 0.81422 0.75032 0.59923 0.74054 0.92445 0.90953 0.04901 0.10033 0.16308 1.17422 0.81436 0.72612 0.68190 0.90026 0.88683 0.93287 0.17613 0.15558 0.22631 0.51028 0.24867 0.51292 0.26002 0.51361 0.28064 0.51075 0.27505 0.50715 0.24548 0.50957 0.26336 0.51222 0.27903 0.51564 0.28332 0.51590 0.28125 0.51289 0.26080 0.51299 0.25830 0.50730 0.28055 0.50884 0.26305 0.50887 0.26200 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.273272 -0.242020 -0.204836 -0.419374 -0.458657 -0.447100 -0.185685 -0.196976 0.228102 -0.225159 -0.674585 0.241045 0.227054 0.205755 0.214201 0.247373 0.227069 0.208752 0.201046 0.202845 0.226313 0.228708 0.212154 0.228119 0.229129 0.00000 -3.67882276e-01 7.22801976e-01 -2.01751094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9351 1.8372 -0.5128 2.1243 -58.6813 -71.5354 -63.4533 -1.7021 -1.8646 2.3993 5.8753 -6.9787 1.1034 -1.7021 -1.8646 2.3993 -21.9232 24.6243 13.3158 13.0561 -4.3611 14.3947 5.8945 2.7316 4.2060 0.6626 -1768.7739 -575.6471 -308.7656 15.3152 39.2179 15.0834 -28.7124 43.5460 -30.2155 -392.6921 -343.4841 -143.7265 -9.9744 18.4487 12.4699 0 -501.1421563 4.375E-9 3.423E-5 4.3681582,-5.1885054,0.8203472,-1.2654601,-1.3862938,1.7838376 C01 [X(C9H14O2)] -0.3678823 0.722802 -0.2017511 @ 0.000011016 0.000053484 -0.000098545 0.000025757 0.000102446 -0.000051883 0.000030018 0.000006208 -0.000003346 -0.000004403 0.000006684 -0.000016050 -0.000068556 -0.000010065 -0.000069550 0.000004589 -0.000014280 -0.000002637 0.000043593 0.000008961 0.000027054 0.000014109 -0.000004839 0.000008772 0.000029997 -0.000141927 0.000094590 -0.000050089 -0.000033576 0.000095146 0.000005813 -0.000021596 0.000015358 -0.000008174 -0.000004648 -0.000006873 -0.000005359 0.000000558 0.000003470 -0.000018795 -0.000002606 0.000011628 -0.000009916 0.000003083 0.000019492 0.000011279 -0.000009117 0.000006558 0.000005024 0.000017672 0.000002619 0.000012085 0.000006655 0.000001601 -0.000001801 0.000002769 0.000004375 -0.000014421 -0.000000919 0.000006784 -0.000013093 0.000019280 -0.000020434 0.000001003 -0.000000597 -0.000020334 -0.000000033 0.000002104 -0.000003001 -0.000001571 0.000007918 -0.000002134 0.000001927 0.000006349 -0.000002659 140.0951 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000085803 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22596.inp" -scrdir="/scratch/" chk=000085803-Freq.chk nprocshared=4 mem=7GB #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 000085803 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 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| 0.000189 0.000057 0.034273 0.012939 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.755982e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.6118685166 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322584 0.000000 2.429356 2.487683 0.000000 2.794480 3.723647 1.552515 0.000000 3.752742 2.889553 1.550474 2.556399 0.000000 3.309886 4.059643 2.562918 1.546192 3.037124 0.000000 4.328369 3.585367 2.551323 2.872823 1.518970 2.532260 0.000000 4.159629 4.053450 2.897490 2.538948 2.541112 1.518776 1.359241 0.000000 1.398984 1.253209 1.534648 2.581460 2.534850 3.135829 3.285333 3.505686 0.000000 1.495804 2.735516 3.813516 4.261279 4.972054 4.539187 5.466127 5.287313 2.454797 0.000000 2.425124 4.226687 4.839020 4.894577 6.166043 5.152289 6.592328 6.184489 3.725962 1.525286 0.000000 2.821575 2.975452 1.110915 2.173283 2.177036 3.508583 3.470853 3.934169 2.111154 4.153479 5.091860 0.000000 2.498915 4.071578 2.194699 1.103130 3.515475 2.189810 3.933576 3.483948 2.825291 3.906687 4.235956 2.498421 0.000000 3.831641 4.583644 2.160378 1.107537 2.761370 2.177239 3.094636 2.893283 3.505708 5.318721 5.910958 2.463538 1.786688 0.000000 4.586600 3.856029 2.185529 2.966528 1.109687 3.663362 2.161974 3.191618 3.446125 5.885104 7.009256 2.377376 3.915967 2.747621 0.000000 3.980521 2.458254 2.180594 3.492392 1.106323 3.923734 2.157094 3.315166 2.600678 4.964955 6.318529 2.621735 4.339091 3.814845 1.775508 0.000000 2.825994 3.815079 2.954284 2.188293 3.634345 1.110378 3.170770 2.164149 2.963318 3.804693 4.332444 3.921705 2.445140 3.084714 4.447848 4.320511 0.000000 4.181866 5.157540 3.508571 2.184055 3.952528 1.108127 3.327035 2.161706 4.186974 5.382201 5.765591 4.328290 2.591994 2.437614 4.392833 4.918742 1.768704 0.000000 5.292920 4.200697 3.540376 3.963177 2.237366 3.524878 1.098805 2.128177 4.161212 6.318992 7.522299 4.377479 5.031046 4.088200 2.659546 2.505123 4.108639 4.216235 0.000000 5.036233 4.896140 3.989210 3.532316 3.530428 2.246722 2.127589 1.099010 4.465259 6.028513 6.861947 5.033049 4.396514 3.821587 4.125077 4.199587 2.682255 2.511871 2.442823 0.000000 2.121091 2.670079 4.107049 4.857212 5.189088 5.335435 5.903223 5.953873 2.703416 1.105206 2.201608 4.235659 4.552425 5.845159 6.043901 4.989602 4.722461 6.247923 6.692195 6.761684 0.000000 2.120208 2.680413 4.146480 4.602562 5.052746 4.539900 5.296824 5.074115 2.710883 1.105062 2.201431 4.704478 4.437534 5.697668 6.073189 4.967758 3.686737 5.410964 6.036183 5.668542 1.787765 0.000000 3.398162 4.867408 5.825932 5.966533 7.083199 6.138743 7.482461 7.091417 4.587705 2.165751 1.105386 6.075930 5.338066 6.998733 7.967346 7.129093 5.248597 6.755961 8.354363 7.705864 2.551150 2.551127 0.000000 2.679564 4.655139 4.947484 4.683439 6.252985 4.700956 6.462144 5.838148 4.008280 2.179165 1.103553 5.349842 3.995392 5.693471 7.103597 6.554161 3.798651 5.156563 7.411950 6.404960 3.115653 2.550685 1.790719 0.000000 2.679847 4.649042 4.914057 4.933717 6.363478 5.473554 6.968127 6.617621 4.002933 2.179045 1.103478 4.941717 4.122201 5.840742 7.078201 6.570515 4.811016 6.029442 7.955670 7.390734 2.550910 3.115363 1.790767 1.789848 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,10,8,7,6,5,4,3,9,2,1/CRV:3.3,4.3,9.3,10.1/rA:25OO1CCCCC3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6s7;s1s2s3;s1;s10;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9293991 0.6923947 0.6043341 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= 4465 NPrTT= 22428 LenC2= 4282 LenP2D= 14953. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.33D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.871588201032 -500.847085589442 0.024502611591 -501.032054995804 -0.184969406363 -500.882164044052 0.149890951752 -501.118846853733 -0.236682809680 -501.141860304722 -0.023013450990 -501.142096909996 -0.000236605273 -501.142203169763 -0.000106259768 -501.142219480000 -0.000016310237 -501.142086644467 0.000132835533 -501.142086117934 0.000000526533 -501.142086964644 -0.000000846710 -501.142086970223 -0.000000005579 -501.142087019704 -0.000000049481 -501.142087021626 -0.000000001922 -501.142087021672 -0.000000000046 -501.142087021690 -0.000000000018 -501.142087022 17 4.985937268758e+02 -2.429998170171e+03 7.996504877565e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.38D+02 6.69D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 4.21D+01 1.95D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 8.62D-02 2.84D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 2.58D-05 4.57D-04. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 1.33D-09 4.07D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 6.81D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 4.52D-15 Solved reduced A of dimension 340 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.810 8.290 101.091 0.206 -1.578 82.726 151.670 22.201 194.110 -2.162 2.033 140.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT870.100S 2017-06-14T03:17:21.000+02:00 -18.80033 -18.75408 -10.02055 -9.95466 -9.91870 -9.89622 -9.89490 -9.89418 -9.89303 -9.89169 -9.89098 -1.00115 -0.92280 -0.75900 -0.70524 -0.67708 -0.66631 -0.59331 -0.55418 -0.54938 -0.50285 -0.46312 -0.44666 -0.43033 -0.41359 -0.40542 -0.38485 -0.36955 -0.36665 -0.35753 -0.35067 -0.33896 -0.33461 -0.33245 -0.31307 -0.30832 -0.29304 -0.27637 -0.26466 -0.25272 -0.21988 -0.20358 -0.04072 -0.00699 0.05385 0.08549 0.10163 0.10781 0.11348 0.11491 0.13019 0.13978 0.14914 0.15933 0.16138 0.16731 0.17010 0.17424 0.17894 0.18345 0.19110 0.19940 0.20155 0.21074 0.22328 0.22847 0.25401 0.26849 0.27248 0.27867 0.28459 0.28655 0.30037 0.31146 0.31727 0.32679 0.34906 0.36525 0.36814 0.38329 0.38701 0.40473 0.41191 0.42426 0.44497 0.44933 0.45542 0.47955 0.49381 0.50211 0.53093 0.54527 0.57309 0.58757 0.62406 0.65564 0.71394 0.72920 0.77922 0.79792 0.82487 0.84044 0.86506 0.89276 0.91060 0.93700 0.95364 0.96611 0.99893 1.01055 1.04399 1.05908 1.07711 1.08333 1.11177 1.12280 1.13343 1.13917 1.19857 1.20723 1.25636 1.26487 1.32311 1.38369 1.51157 1.67652 1.75840 22.37575 22.45606 22.49251 22.58797 22.61594 22.61799 22.65890 22.66440 22.72787 41.51855 41.56205 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.273366 -0.242125 -0.205024 -0.419383 -0.458567 -0.447187 -0.185659 -0.196887 0.228427 -0.225048 -0.674585 0.241073 0.227060 0.205759 0.214176 0.247351 0.227061 0.208771 0.201046 0.202809 0.226274 0.228639 0.212152 0.228103 0.229128 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.273366 -0.242125 0.036049 0.013437 0.002961 -0.011354 0.015387 0.005922 0.228427 0.229866 -0.005203 0.00000 3.85210322e-01 6.38637678e-01 3.77177936e-01 1.08810194e+02 8.29029696e+00 1.01091168e+02 2.05971672e-01 -1.57799684e+00 8.27259109e+01 -19.0858 -6.8943 -0.0010 -0.0004 0.0006 14.1068 31.3499 59.3806 75.8247 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.5156 59.3703 75.8111 105.6824 138.0588 179.6406 248.3105 284.3061 302.6208 347.3292 381.8681 419.2631 501.2496 530.5683 552.0807 652.6064 703.8367 775.3219 798.1873 802.0779 820.7174 864.2237 898.5538 914.5121 953.6626 973.1356 977.3876 1023.1188 1042.6149 1068.2925 1106.5890 1111.4181 1125.4658 1135.3528 1140.4921 1180.1670 1200.1709 1238.5981 1248.2131 1273.7137 1311.0755 1331.9739 1344.1922 1353.2461 1356.8228 1383.1112 1399.6119 1447.8798 1460.3306 1463.1064 1467.1522 1474.4252 1486.8750 1624.6889 1677.3664 2961.1717 2963.0158 2976.4969 2994.7971 2995.6266 3009.3958 3016.1732 3033.2200 3067.1011 3074.6324 3091.2145 3093.9933 3106.0060 3126.3188 3.8265 3.2532 3.1768 2.7193 2.4767 2.3988 1.3266 2.7595 3.0893 3.1920 2.0303 3.2794 5.4669 4.4026 3.6416 1.4569 2.5720 2.2865 1.2503 2.2582 3.8215 3.1037 2.6004 2.3323 2.5360 1.2290 2.3472 2.2967 2.2256 1.6792 1.8867 1.9229 2.0169 1.4661 1.3295 1.2351 1.1177 1.2911 1.1366 1.5069 1.7464 1.3979 1.4529 1.5893 1.4375 1.5884 1.2655 1.0931 1.0767 1.0406 1.0939 1.0586 1.0703 11.0251 6.3730 1.0667 1.0693 1.0716 1.0361 1.0741 1.0583 1.0886 1.0948 1.1064 1.0989 1.0985 1.0839 1.1025 1.0993 0.0017 0.0068 0.0108 0.0179 0.0278 0.0456 0.0482 0.1314 0.1667 0.2269 0.1744 0.3396 0.8093 0.7302 0.6540 0.3656 0.7507 0.8098 0.4693 0.8559 1.5166 1.3658 1.2370 1.1492 1.3589 0.6857 1.3211 1.4165 1.4254 1.1291 1.3612 1.3995 1.5052 1.1134 1.0189 1.0135 0.9486 1.1670 1.0433 1.4404 1.7687 1.4613 1.5467 1.7148 1.5592 1.7902 1.4606 1.3501 1.3529 1.3125 1.3874 1.3559 1.3942 17.1464 10.5645 5.5110 5.5310 5.5937 5.4750 5.6788 5.6469 5.8349 5.9344 6.1325 6.1206 6.1845 6.1134 6.2669 6.3303 0.6056 0.5538 0.1064 0.8089 3.5897 3.1607 0.8302 5.0241 2.1401 11.4432 2.4173 0.9368 3.8040 2.8104 2.3462 49.2127 13.3102 3.1592 5.9912 4.2012 2.9836 6.6672 14.7614 10.2388 3.3543 0.8143 2.6692 37.1987 78.8456 20.9059 11.3316 20.4412 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