Gaussian 09 GINC-KIMIK2019 CBGUSER 000119412 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.05109999999999 0 1 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11672.inp" -scrdir="/scratch/" chk=000119412.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 000119412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 5 5 5 6 6 6 7 9 8 15 7 8 9 6 7 10 11 8 12 13 9 14 1.3562 0.9809 1.2213 1.224 1.2185 1.5216 1.5091 1.0962 1.0963 1.5063 1.0955 1.0959 1.5034 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 7 7 10 5 5 5 8 8 12 2 2 5 1 1 3 4 4 7 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 15 7 10 11 10 11 11 8 12 13 12 13 13 5 9 9 3 6 6 7 14 14 111.9197 111.9918 110.2208 110.0456 107.9694 108.1891 108.317 110.9151 110.2562 110.0667 108.5307 108.3024 108.7078 125.9747 118.1934 115.8315 123.4431 112.5566 123.9961 120.0171 124.533 115.4499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 5 5 12 12 13 13 2 2 5 5 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 3 6 8 12 13 8 12 13 8 12 13 2 9 2 9 2 9 1 3 1 3 1 3 4 14 4 14 -0.2593 -179.5435 177.6861 -62.0692 57.8507 57.4656 177.7102 -62.3698 -61.9349 58.3098 178.2297 -1.0915 178.6735 120.4328 -59.8021 -122.5451 57.22 -177.0003 3.72 61.7342 -117.5454 -56.1168 124.6035 -0.0062 -179.9244 -179.7905 0.2913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2066 LenP2D= 7602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.51D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00423 0.00619 0.00658 0.00678 0.00722 0.02262 0.03769 0.03967 0.04643 0.04865 0.05348 0.06241 0.09406 0.09635 0.13045 0.13164 0.14885 0.16273 0.21771 0.21843 0.22855 0.23538 0.24705 0.25304 0.27201 0.30439 0.30679 0.31691 0.32669 0.33514 0.33917 0.34108 0.34161 0.34241 0.45714 0.51250 0.86237 0.93565 0.95658 RFO step: Lambda=-3.34060654D-06. 1 2 3 0.00228257 0.00000322 0.00000000 0.00000358 0.00000251 0.00000251 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.64515 1.88261 2.37231 2.36567 2.35816 2.89661 2.87045 2.09863 2.09802 2.86177 2.09037 2.08896 2.93184 2.11729 1.91104 1.97286 1.93440 1.93485 1.90043 1.90262 1.81143 1.95205 1.93875 1.94153 1.89779 1.90247 1.82654 2.16894 2.11444 1.99980 2.13292 1.93790 2.21237 2.15637 2.12568 2.00113 0.00191 -3.13670 3.13508 -1.02412 1.00308 0.99603 3.12002 -1.13596 -1.00587 1.11812 -3.13786 -0.00680 3.13592 2.15107 -0.98939 -2.16688 0.97585 -3.12031 0.02443 1.01548 -2.12296 -0.96610 2.17864 0.00376 -3.13786 -3.13893 0.00264 -0.00048 -0.00041 -0.00029 -0.00051 -0.00050 0.00010 0.00032 -0.00012 -0.00004 0.00010 -0.00010 0.00008 -0.00007 0.00003 -0.00007 -0.00004 -0.00004 -0.00003 0.00001 -0.00003 0.00014 -0.00010 -0.00003 -0.00004 0.00007 0.00001 0.00010 -0.00002 -0.00012 0.00014 0.00049 -0.00041 -0.00008 -0.00008 -0.00010 0.00017 0.00001 -0.00005 0.00001 0.00000 0.00009 0.00005 0.00005 0.00013 -0.00008 -0.00008 0.00000 0.00002 0.00000 -0.00006 -0.00007 0.00010 0.00009 0.00002 -0.00004 0.00008 0.00002 -0.00008 -0.00014 0.00000 -0.00002 0.00001 0.00000 -0.00054 -0.00004 0.00009 0.00021 0.00012 0.00013 0.00036 0.00000 0.00000 0.00029 0.00002 0.00000 0.00044 0.00016 0.00011 -0.00031 -0.00004 0.00007 0.00009 0.00014 0.00008 -0.00044 -0.00001 0.00017 -0.00002 0.00020 0.00013 0.00022 0.00004 -0.00026 0.00044 -0.00036 -0.00012 -0.00006 0.00009 -0.00003 0.00042 -0.00014 -0.00081 -0.00115 -0.00089 -0.00067 -0.00101 -0.00075 -0.00080 -0.00114 -0.00087 -0.00037 -0.00038 -0.00057 -0.00058 -0.00036 -0.00036 0.00108 0.00048 0.00139 0.00079 0.00114 0.00054 -0.00023 0.00025 -0.00023 0.00025 -0.00082 -0.00081 -0.00062 -0.00086 -0.00078 0.00033 0.00065 -0.00046 -0.00025 0.00027 -0.00037 0.00011 -0.00066 -0.00017 0.00016 -0.00039 -0.00033 -0.00054 -0.00039 -0.00092 0.00282 -0.00029 -0.00036 -0.00102 0.00053 -0.00078 0.00208 -0.00031 -0.00059 0.00090 0.00141 -0.00091 -0.00050 -0.00032 -0.00075 0.00106 -0.00045 -0.00124 0.00351 0.00373 0.00545 0.00455 0.00477 0.00649 0.00161 0.00184 0.00355 0.00265 0.00072 0.00166 -0.00027 0.00430 0.00237 -0.00248 -0.00332 -0.00220 -0.00304 -0.00452 -0.00536 -0.00060 -0.00210 0.00127 -0.00023 -0.00135 -0.00085 -0.00053 -0.00065 -0.00066 0.00046 0.00101 -0.00046 -0.00025 0.00056 -0.00035 0.00011 -0.00022 -0.00002 0.00027 -0.00070 -0.00037 -0.00047 -0.00030 -0.00078 0.00291 -0.00072 -0.00037 -0.00086 0.00051 -0.00057 0.00221 -0.00009 -0.00055 0.00064 0.00186 -0.00125 -0.00061 -0.00038 -0.00066 0.00103 -0.00002 -0.00138 0.00269 0.00258 0.00456 0.00387 0.00376 0.00574 0.00082 0.00070 0.00268 0.00228 0.00033 0.00109 -0.00086 0.00395 0.00201 -0.00140 -0.00283 -0.00080 -0.00224 -0.00338 -0.00482 -0.00083 -0.00185 0.00105 0.00002 2.64380 1.88176 2.37178 2.36502 2.35750 2.89707 2.87146 2.09817 2.09777 2.86233 2.09002 2.08907 2.93161 2.11727 1.91131 1.97215 1.93403 1.93438 1.90012 1.90184 1.81434 1.95133 1.93838 1.94067 1.89830 1.90189 1.82875 2.16885 2.11389 2.00045 2.13477 1.93665 2.21176 2.15600 2.12502 2.00216 0.00189 -3.13808 3.13777 -1.02154 1.00764 0.99991 3.12378 -1.13022 -1.00505 1.11882 -3.13518 -0.00453 3.13626 2.15215 -0.99025 -2.16293 0.97786 -3.12170 0.02160 1.01468 -2.12521 -0.96947 2.17383 0.00293 -3.13971 -3.13788 0.00266 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000169 0.007476 0.002283 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.121558e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 3 4 5 5 5 5 6 6 6 7 9 8 15 7 8 9 6 7 10 11 8 12 13 9 14 1.3998 0.9962 1.2554 1.2519 1.2479 1.5328 1.519 1.1105 1.1102 1.5144 1.1062 1.1054 1.5515 1.1204 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 8 6 6 6 7 7 10 5 5 5 8 8 12 2 2 5 1 1 3 4 4 7 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 15 7 10 11 10 11 11 8 12 13 12 13 13 5 9 9 3 6 6 7 14 14 109.4946 113.0363 110.833 110.8589 108.8865 109.012 103.7875 111.8442 111.082 111.2414 108.7354 109.0033 104.6532 124.271 121.1487 114.5802 122.207 111.0334 126.7593 123.5512 121.7926 114.6563 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 15 15 7 7 7 10 10 10 11 11 11 6 6 10 10 11 11 5 5 12 12 13 13 2 2 5 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 3 6 8 12 13 8 12 13 8 12 13 2 9 2 9 2 9 1 3 1 3 1 3 4 14 4 0.1097 -179.7196 179.6266 -58.6778 57.4723 57.0684 178.764 -65.0859 -57.6319 64.0637 -179.7862 -0.3899 179.6752 123.2471 -56.6879 -124.153 55.9121 -178.7805 1.3998 58.1829 -121.6368 -55.3532 124.8271 0.2156 -179.7861 -179.8473 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 0 124.05109999999999 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.112590 0.000000 2.273209 5.008151 0.000000 7.246013 2.689973 6.380181 0.000000 3.707841 2.435988 2.765040 3.674153 0.000000 2.382336 2.828126 2.414325 4.871736 1.521625 0.000000 4.890870 1.221271 4.265868 2.361659 1.509069 2.512448 0.000000 1.356242 4.319486 1.224047 6.142825 2.494114 1.506273 3.841847 0.000000 6.220468 2.342313 5.195620 1.218454 2.552335 3.887586 1.503358 5.045838 0.000000 3.977720 3.112177 2.706667 3.934591 1.096197 2.161028 2.121234 2.725073 2.785754 0.000000 4.028975 3.125257 2.722982 3.921864 1.096280 2.158873 2.124136 2.758012 2.769725 1.777310 0.000000 2.656061 2.824950 3.087004 5.049498 2.160974 1.095530 2.783575 2.125543 4.187228 3.069960 2.487602 0.000000 2.611205 2.753492 3.120448 5.025905 2.158877 1.095929 2.747697 2.122900 4.174057 2.513615 3.067250 1.780850 0.000000 6.337233 3.287583 4.938469 2.053855 2.659121 4.160400 2.212543 5.053397 1.101147 2.634535 2.606998 4.586364 4.593620 0.000000 0.980870 6.041846 2.399583 8.061832 4.437762 3.253537 5.729229 1.948003 6.986101 4.584925 4.639873 3.555988 3.525424 6.990951 0.000000 5.2754453 0.6501975 0.5831947 -10.01138 -10.00861 -9.93369 -9.93273 -1.05277 -1.02373 -0.99402 -0.96659 -0.76298 -0.69057 -0.62463 -0.56310 -0.50286 -0.48906 -0.47339 -0.43612 -0.42840 -0.42694 -0.41054 -0.39251 -0.38529 -0.36088 -0.35396 -0.34412 -0.33807 -0.29651 -0.26121 -0.24800 -0.21844 -0.14931 -0.05627 -0.02661 0.02640 0.06939 0.08133 0.11535 0.12792 0.14570 0.15760 0.16396 0.17798 0.18394 0.21639 0.23840 0.24585 0.25488 0.25583 0.26736 0.29384 0.29734 0.33897 0.35554 0.35750 0.37261 0.39136 0.42689 0.43705 0.48974 0.50331 0.53281 0.54327 0.57501 0.60595 0.61315 0.62464 0.67708 0.70583 0.74832 0.75043 0.75762 0.77849 0.80150 0.80393 0.85262 0.88386 0.90563 0.91683 0.94871 1.03246 1.05169 1.10930 1.12406 1.21249 1.39672 1.55744 1.58394 1.63947 1.67411 22.33412 22.40167 22.51696 22.57377 22.64974 41.44010 41.47324 41.50076 41.51373 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 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 -18.82758 -18.80306 -18.79238 -18.77871 -10.05223 -10.01138 -10.00861 -9.93369 -9.93273 -1.05277 -1.02373 -0.99402 -0.96659 -0.76298 -0.69057 -0.62463 -0.56310 -0.50286 -0.48906 -0.47339 -0.43612 -0.42840 -0.42694 -0.41054 -0.39251 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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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13229 0.85944 0.95217 0.86829 1.00449 1.20771 1.26620 0.18448 0.40994 0.50462 1.13252 0.85913 0.98315 0.84669 1.35982 1.10451 0.91237 0.42204 0.19199 0.31775 1.13248 0.85922 0.97451 0.84055 1.31404 1.07216 1.01382 0.44008 0.20399 0.37170 1.13256 0.85908 0.98845 0.84134 1.14201 1.33611 0.88442 0.22205 0.39195 0.31056 1.17418 0.81420 0.72631 0.63238 0.86725 0.91368 0.93529 0.07324 0.12564 0.24897 1.17417 0.81422 0.72819 0.62040 0.84561 0.91510 0.95598 0.06833 0.11507 0.24031 1.17457 0.81381 0.79707 0.33811 0.95103 0.87626 0.66765 0.04053 0.00811 0.16140 1.17459 0.81398 0.80887 0.20417 0.88500 0.85686 0.71948 0.10541 0.08728 0.17406 1.17458 0.81388 0.80438 0.47438 0.88376 0.97711 0.65661 0.05526 0.16067 0.15243 0.50722 0.22571 0.50741 0.22598 0.50790 0.21951 0.50752 0.21998 0.51810 0.29372 0.47694 0.13947 -3.4452 1.6298 -0.0080 3.8113 -58.8811 -58.6201 -48.2212 8.8592 -0.2249 0.0768 -3.6403 -3.3793 7.0196 8.8592 -0.2249 0.0768 -117.0210 1.5370 -0.0897 16.5841 1.3362 0.9867 4.0767 -0.9850 0.0075 -0.1439 -1700.4777 -276.9029 -54.7352 10.7949 -7.0778 12.3081 -0.3090 0.4912 0.1802 -394.7048 -294.4396 -49.7905 0.0883 0.2220 -4.5485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.136997 0.000000 2.322572 5.112970 0.000000 7.402950 2.890705 6.541638 0.000000 3.760471 2.455767 2.864983 3.757224 0.000000 2.402977 2.850244 2.475804 5.007045 1.532821 0.000000 4.947537 1.255371 4.376032 2.470682 1.518975 2.545394 0.000000 1.399756 4.353160 1.251857 6.267101 2.523951 1.514385 3.885790 0.000000 6.309105 2.449058 5.310765 1.247883 2.583578 3.949817 1.551461 5.107529 0.000000 4.064876 3.171701 2.798753 3.993023 1.110548 2.189445 2.152365 2.770063 2.799267 0.000000 4.080035 3.177444 2.791325 3.989074 1.110225 2.189528 2.153748 2.774689 2.795177 1.747455 0.000000 2.643473 2.807033 3.172369 5.200583 2.189287 1.106178 2.809882 2.143157 4.265286 3.113441 2.572039 0.000000 2.625933 2.788350 3.190369 5.198202 2.190728 1.105431 2.802860 2.146056 4.264722 2.580460 3.114204 1.750504 0.000000 6.400034 3.390957 5.014160 2.070211 2.675463 4.195328 2.261130 5.081137 1.120420 2.609408 2.602548 4.654150 4.658477 0.000000 0.996234 6.075901 2.402437 8.210473 4.487844 3.273187 5.787988 1.970413 7.069530 4.663757 4.676840 3.557588 3.548464 7.042552 0.000000 4.9038598 0.6285423 0.5609554 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2058 LenP2D= 7549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.79D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -494.156909198035 -494.224266137229 -0.067356939193 -494.339107514696 -0.114841377467 -493.950436860759 0.388670653937 -494.368821324639 -0.418384463881 -494.401837225356 -0.033015900716 -494.407014204848 -0.005176979492 -494.407442239828 -0.000428034980 -494.407467421769 -0.000025181941 -494.407471183154 -0.000003761385 -494.407529027612 -0.000057844458 -494.407528908411 0.000000119202 -494.407529073253 -0.000000164842 -494.407529079245 -0.000000005992 -494.407529080410 -0.000000001165 -494.407529080506 -0.000000000096 -494.407529080534 -0.000000000028 -494.407529080533 0.000000000000 -494.407529081 18 4.929327317085e+02 -1.996088995611e+03 5.908483800389e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14775197. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35545507e+00 6.41213424e-01 -3.13706337e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.010569341 -0.027217017 0.000782820 0.000549772 -0.054539366 0.000109599 -0.010706044 0.045399587 0.000694997 0.048664984 -0.007337719 0.000094039 0.001387642 -0.010377910 -0.000925871 -0.002191228 0.001374172 0.002753411 -0.016738664 0.031716962 -0.000793959 0.023058918 -0.015915953 -0.002620312 -0.023629356 0.015115753 0.000390214 -0.001228990 0.008859818 0.003051476 -0.000803323 0.009114338 -0.002424071 0.000431707 -0.007597969 -0.002007106 0.000755557 -0.007961742 0.000730537 0.001117058 0.012919996 -0.000053664 -0.010098690 0.006447051 0.000217889 0.054539366 0.016352941 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -494.416987145326 -494.417478573884 -0.000491428557 -494.417474929203 0.000003644680 -494.417480770777 -0.000005841574 -494.417483235347 -0.000002464570 -494.417592333464 -0.000109098117 -494.417592373203 -0.000000039739 -494.417592362267 0.000000010936 -494.417592384559 -0.000000022292 -494.417592387210 -0.000000002652 -494.417592387280 -0.000000000069 -494.417592387279 0.000000000001 -494.417592387286 -0.000000000007 -494.417592387 13 4.922753486596e+02 -1.978645761769e+03 5.825298687165e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14774519. IVT= 51016 IEndB= 51016 NGot= 939524096 MDV= 925673450 LenX= 925673450 LenY= 925662605 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 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 -18.827275 -18.809062 -18.798972 -18.785961 -10.058002 -10.023401 -10.019715 -9.943628 -9.941815 -1.034416 -1.005306 -0.983098 -0.954520 -0.761560 -0.689151 -0.618351 -0.554805 -0.504531 -0.486171 -0.464851 -0.439299 -0.425135 -0.418146 -0.412235 -0.386921 -0.383870 -0.366470 -0.350113 -0.349551 -0.334240 -0.293619 -0.266963 -0.251920 -0.222388 -0.156983 -0.069730 -0.043119 0.022605 0.067119 0.074197 0.102955 0.115795 0.131935 0.137368 0.154502 0.166898 0.178555 0.202750 0.219721 0.233221 0.244306 0.252665 0.254432 0.293240 0.296658 0.322613 0.352339 0.361361 0.375041 0.376882 0.415947 0.425869 0.454952 0.472495 0.501288 0.534704 0.554610 0.606467 0.618924 0.621879 0.674079 0.706499 0.738564 0.748887 0.755315 0.774918 0.796235 0.796667 0.840769 0.877220 0.894912 0.905390 0.927668 1.019894 1.028158 1.084012 1.105303 1.212437 1.399227 1.547185 1.592996 1.624779 1.668487 22.323027 22.391816 22.487264 22.560980 22.635428 41.434378 41.470182 41.490265 41.505737 29.116086 29.116994 29.116869 29.117287 15.957987 15.955655 15.955238 15.955614 15.955732 2.510935 2.615686 2.779280 2.853491 1.504727 1.617562 1.759629 1.867617 1.610935 1.319447 0.995981 2.160323 2.045577 1.446989 2.238520 2.162878 1.656893 1.626663 1.824675 2.230894 1.505466 2.411143 2.404010 2.447335 2.293557 2.116745 2.266410 2.086103 1.568549 1.263014 1.321151 1.399020 1.783043 1.359981 2.412371 1.539274 1.470119 1.499751 1.730963 2.226118 1.576150 1.148916 1.689392 1.189757 1.610235 1.234927 1.987469 1.581756 1.061644 1.320496 2.538575 2.735173 1.959910 3.160913 3.414472 3.456532 1.811985 2.889570 2.469870 2.117938 2.700620 2.628579 2.407293 2.642320 2.541196 2.703190 2.730039 2.590271 2.555249 2.789321 3.039904 2.792143 3.007942 2.917212 2.707635 2.467422 2.660463 2.716425 2.692937 2.902952 4.794524 5.056686 5.109488 5.163036 57.414047 57.408963 57.391215 57.397421 57.377811 105.854522 105.846092 105.845089 105.842915 4.922753486596D+02 PT333.400S 2017-08-25T16:27:04.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C H H H H H H -0.389614 -0.129987 -0.222552 -0.108547 -0.511134 -0.477377 0.171460 0.170285 -0.153066 0.267070 0.266611 0.272593 0.272497 0.188177 0.383584 0.00000 -10.02340 -10.01972 -9.94363 -9.94182 -1.03442 -1.00531 -0.98310 -0.95452 -0.76156 -0.68915 -0.61835 -0.55480 -0.50453 -0.48617 -0.46485 -0.43930 -0.42514 -0.41815 -0.41224 -0.38692 -0.38387 -0.36647 -0.35011 -0.34955 -0.33424 -0.29362 -0.26696 -0.25192 -0.22239 -0.15698 -0.06973 -0.04312 0.02260 0.06712 0.07420 0.10295 0.11580 0.13193 0.13737 0.15450 0.16690 0.17855 0.20275 0.21972 0.23322 0.24431 0.25266 0.25443 0.29324 0.29666 0.32261 0.35234 0.36136 0.37504 0.37688 0.41595 0.42587 0.45495 0.47250 0.50129 0.53470 0.55461 0.60647 0.61892 0.62188 0.67408 0.70650 0.73856 0.74889 0.75532 0.77492 0.79624 0.79667 0.84077 0.87722 0.89491 0.90539 0.92767 1.01989 1.02816 1.08401 1.10530 1.21244 1.39923 1.54718 1.59300 1.62478 1.66849 22.32303 22.39182 22.48726 22.56098 22.63543 41.43438 41.47018 41.49027 41.50574 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 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 -18.82728 -18.80906 -18.79897 -18.78596 -10.05800 -10.02340 -10.01972 -9.94363 -9.94182 -1.03442 -1.00531 -0.98310 -0.95452 -0.76156 -0.68915 -0.61835 -0.55480 -0.50453 -0.48617 -0.46485 -0.43930 -0.42514 -0.41815 -0.41224 -0.38692 -0.38387 -0.36647 -0.35011 -0.34955 -0.33424 -0.29362 -0.26696 -0.25192 -0.22239 -0.15698 -0.06973 -0.04312 0.02260 0.06712 0.07420 0.10295 0.11580 0.13193 0.13737 0.15450 0.16690 0.17855 0.20275 0.21972 0.23322 0.24431 0.25266 0.25443 0.29324 0.29666 0.32261 0.35234 0.36136 0.37504 0.37688 0.41595 0.42587 0.45495 0.47250 0.50129 0.53470 0.55461 0.60647 0.61892 0.62188 0.67408 0.70650 0.73856 0.74889 0.75532 0.77492 0.79624 0.79667 0.84077 0.87722 0.89491 0.90539 0.92767 1.01989 1.02816 1.08401 1.10530 1.21244 1.39923 1.54718 1.59300 1.62478 1.66849 22.32303 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5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13237 0.85936 0.95526 0.89016 0.99341 1.18445 1.26546 0.20308 0.41166 0.51334 1.13260 0.85907 0.98587 0.86399 1.35859 1.07644 0.91275 0.43344 0.20149 0.32845 1.13255 0.85916 0.97791 0.85457 1.30434 1.05610 1.01248 0.44404 0.21693 0.37783 1.13262 0.85903 0.99072 0.85699 1.10550 1.34753 0.88448 0.21930 0.41162 0.31801 1.17422 0.81422 0.72458 0.64817 0.85944 0.90864 0.92845 0.06997 0.13515 0.24318 1.17420 0.81424 0.72643 0.63600 0.83786 0.90962 0.95357 0.06414 0.11655 0.23546 1.17468 0.81385 0.79540 0.38330 0.93197 0.85996 0.65366 0.04199 -0.00105 0.16498 1.17471 0.81396 0.80992 0.24304 0.87103 0.84010 0.70322 0.10358 0.07336 0.18168 1.17469 0.81392 0.80350 0.50017 0.86552 0.95852 0.64199 0.04713 0.15809 0.16188 0.50100 0.23088 0.50112 0.23019 0.50207 0.22167 0.50225 0.22045 0.50958 0.30717 0.47164 0.14619 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C H H H H H H -0.408561 -0.152682 -0.235893 -0.125809 -0.506028 -0.468067 0.181245 0.185396 -0.125402 0.268117 0.268692 0.276263 0.277301 0.183253 0.382176 0.00000 -1.28441581e+00 6.44459230e-01 1.46431916e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2647 1.6381 0.0372 3.6528 -60.7915 -58.7925 -48.8663 8.5294 0.1290 -0.0811 -4.6414 -2.6424 7.2838 8.5294 0.1290 -0.0811 -117.8530 1.9239 0.8386 16.3373 -0.1153 0.9903 3.9603 -1.0362 0.4408 -0.0879 -1801.5560 -293.6206 -55.5785 -1.6529 1.2174 11.3570 -1.5515 1.8245 -0.9147 -413.4216 -306.9910 -52.4982 -0.8261 1.0083 -5.6190 0 -494.4175924 6.322E-9 2.989E-4 -3.4507687,-1.9645597,5.4153284,6.3414233,0.0959332,-0.0602898 C01 [X(C5H6O4)] -1.2844158 0.6444592 0.0146432 @ 0.000218264 0.000208443 -0.000012862 -0.000000037 0.000288206 -0.000034294 0.000321469 -0.000466935 0.000082418 -0.000471200 0.000154872 0.000001486 -0.000336715 0.000741007 0.000126092 -0.000065559 -0.000648215 -0.000231445 0.000348469 -0.000375551 -0.000009638 -0.000915459 0.000648360 -0.000117088 0.000303828 -0.000266998 0.000011820 0.000032605 -0.000262842 0.000045467 0.000018601 -0.000209209 -0.000118261 0.000046790 0.000143550 0.000025774 0.000003729 0.000147970 0.000221073 0.000114609 0.000064138 -0.000009346 0.000380605 -0.000166795 0.000018803 124.05109999999999 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000119412 EM64L-G09RevD.01 25-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 124.05109999999999 0 1 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22347.inp" -scrdir="/scratch/" chk=000119412-Freq.chk nprocshared=8 mem=31GB #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 000119412 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 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 (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| 0.000910 0.000300 0.039993 0.012858 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.796076e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 409.4229466653 102 240 102 34 34 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; 0.000000 5.136997 0.000000 2.322572 5.112970 0.000000 7.402950 2.890705 6.541638 0.000000 3.760470 2.455767 2.864982 3.757225 0.000000 2.402976 2.850245 2.475804 5.007046 1.532821 0.000000 4.947538 1.255371 4.376032 2.470682 1.518975 2.545395 0.000000 1.399755 4.353160 1.251858 6.267101 2.523951 1.514385 3.885790 0.000000 6.309104 2.449057 5.310765 1.247883 2.583578 3.949817 1.551460 5.107528 0.000000 4.064876 3.171702 2.798752 3.993023 1.110548 2.189445 2.152365 2.770063 2.799266 0.000000 4.080035 3.177444 2.791325 3.989074 1.110225 2.189529 2.153748 2.774689 2.795176 1.747455 0.000000 2.643473 2.807033 3.172369 5.200583 2.189287 1.106178 2.809882 2.143157 4.265286 3.113441 2.572039 0.000000 2.625932 2.788351 3.190369 5.198202 2.190728 1.105431 2.802861 2.146056 4.264721 2.580460 3.114205 1.750504 0.000000 6.400034 3.390957 5.014160 2.070212 2.675463 4.195329 2.261129 5.081137 1.120420 2.609408 2.602547 4.654150 4.658478 0.000000 0.996235 6.075902 2.402437 8.210474 4.487844 3.273187 5.787989 1.970413 7.069530 4.663757 4.676840 3.557589 3.548465 7.042552 0.000000 C5H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.05109999999999 AuxInfo=1/0/N:5,6,9,7,8,4,2,1,3/CRV:3.3,4.3,5.3,6.1,7.1,9.1/rA:15OO1O1O1CCC3C3C3HHHHHH/rB:;;;;s5;s2s5;s1s3s6;s4s7;s5;s5;s6;s6;s9;s1;/rC:;;;;;;;;;;;;;;; 4.9038605 0.6285423 0.5609554 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= 2211 NPrTT= 11532 LenC2= 2058 LenP2D= 7549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 3.79D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 101 101 101 101 101 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -494.157821357125 -494.217629928737 -0.059808571613 -494.339428396447 -0.121798467710 -493.851722370344 0.487706026104 -494.371413879378 -0.519691509034 -494.414594713100 -0.043180833722 -494.417093362957 -0.002498649857 -494.417427762063 -0.000334399106 -494.417485427788 -0.000057665724 -494.417487723314 -0.000002295527 -494.417592367388 -0.000104644074 -494.417591927456 0.000000439932 -494.417592455035 -0.000000527580 -494.417592457509 -0.000000002473 -494.417592458694 -0.000000001186 -494.417592458742 -0.000000000048 -494.417592458789 -0.000000000047 -494.417592458789 0.000000000000 -494.417592459 18 4.922753433621e+02 -1.978645742075e+03 5.825298595889e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14774891. IVT= 51388 IEndB= 51388 NGot= 4160749568 MDV= 4146898550 LenX= 4146898550 LenY= 4146887705 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 4160749312 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14764119. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.82D-15 2.08D-09 XBig12= 1.20D+02 5.52D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.82D-15 2.08D-09 XBig12= 8.53D+01 2.21D+00. 45 vectors produced by pass 2 Test12= 4.82D-15 2.08D-09 XBig12= 1.80D-01 6.43D-02. 45 vectors produced by pass 3 Test12= 4.82D-15 2.08D-09 XBig12= 2.54D-04 2.59D-03. 31 vectors produced by pass 4 Test12= 4.82D-15 2.08D-09 XBig12= 5.16D-08 3.60D-05. 7 vectors produced by pass 5 Test12= 4.82D-15 2.08D-09 XBig12= 5.36D-12 4.29D-07. 2 vectors produced by pass 6 Test12= 4.82D-15 2.08D-09 XBig12= 1.70D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 220 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 62.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.933 0.274 66.923 0.108 0.034 37.065 126.198 5.912 151.256 0.285 -0.025 57.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT198.700S 2017-08-25T16:27:48.000+02:00 -18.82728 -18.80906 -18.79897 -18.78596 -10.05800 -10.02340 -10.01972 -9.94363 -9.94182 -1.03442 -1.00531 -0.98310 -0.95452 -0.76156 -0.68915 -0.61835 -0.55481 -0.50453 -0.48617 -0.46485 -0.43930 -0.42514 -0.41815 -0.41224 -0.38692 -0.38387 -0.36647 -0.35011 -0.34955 -0.33424 -0.29362 -0.26696 -0.25192 -0.22239 -0.15698 -0.06973 -0.04312 0.02260 0.06712 0.07420 0.10295 0.11580 0.13193 0.13737 0.15450 0.16690 0.17855 0.20275 0.21972 0.23322 0.24431 0.25266 0.25443 0.29324 0.29666 0.32261 0.35234 0.36136 0.37504 0.37688 0.41595 0.42587 0.45495 0.47250 0.50129 0.53470 0.55461 0.60646 0.61893 0.62188 0.67408 0.70650 0.73856 0.74889 0.75532 0.77492 0.79623 0.79666 0.84077 0.87722 0.89491 0.90539 0.92766 1.01989 1.02816 1.08401 1.10530 1.21244 1.39923 1.54719 1.59300 1.62479 1.66849 22.32303 22.39182 22.48726 22.56098 22.63543 41.43438 41.47018 41.49027 41.50574 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C H H H H H H -0.408561 -0.152683 -0.235891 -0.125812 -0.506030 -0.468077 0.181248 0.185395 -0.125399 0.268117 0.268692 0.276267 0.277303 0.183253 0.382178 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O O C C C C C -0.026383 -0.152683 -0.235891 -0.125812 0.030778 0.085492 0.181248 0.185395 0.057854 0.00000 -1.27428162e+00 -6.64424648e-01 -4.74464815e-03 8.39331195e+01 2.73769484e-01 6.69229122e+01 1.08401280e-01 3.43708135e-02 3.70647580e+01 -19.8286 -0.0011 -0.0011 -0.0010 6.0353 8.8898 15.8299 47.1970 82.9736 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.8141 47.1304 82.9470 100.1194 123.0896 228.1879 253.1025 345.2965 439.1891 486.4380 499.7755 569.9297 641.0063 709.2220 743.7112 826.7488 891.2137 905.5675 1016.0383 1024.2823 1060.6398 1115.4960 1143.5101 1243.4992 1262.7195 1312.5317 1374.2240 1384.7614 1426.4957 1437.8415 1610.8829 1653.2223 1663.2793 2875.5964 2970.8726 3008.6312 3017.3978 3067.3964 3510.4146 6.6730 5.7640 2.7222 7.1928 1.9263 8.7789 8.4479 11.2919 2.3683 4.0498 1.7886 5.5071 1.2850 5.6787 1.5326 5.8760 1.6023 4.0114 5.0797 2.3733 2.2004 2.3465 1.2254 1.4784 1.1124 2.0467 1.2368 1.9107 1.1378 1.0900 10.9302 8.6609 8.0683 1.0866 1.0625 1.0953 1.0622 1.0982 1.0641 0.0015 0.0075 0.0110 0.0425 0.0172 0.2693 0.3189 0.7932 0.2691 0.5646 0.2632 1.0539 0.3111 1.6829 0.4994 2.3663 0.7498 1.9381 3.0896 1.4670 1.4584 1.7203 0.9441 1.3469 1.0450 2.0774 1.3761 2.1587 1.3641 1.3277 16.7112 13.9468 13.1511 5.2938 5.5251 5.8416 5.6981 6.0880 7.7256 10.5019 5.1317 1.4303 7.0666 4.6292 1.9649 3.0925 7.4899 0.0969 28.4407 30.8913 33.1964 133.6953 32.9469 16.2845 10.6289 10.8787 2.9714 28.6966 0.3120 270.8662 9.0892 0.1264 11.3745 0.3187 143.4879 6.2899 11.2486 25.8297 51.3543 118.2077 75.1661 139.9507 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