Gaussian 09 GINC-KIMIK2067 CBGUSER 000298082 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 104.063 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25015.inp" -scrdir="/scratch/" chk=000298082.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000298082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 3 4 6 16 4 5 9 7 10 6 11 12 8 13 8 14 15 1.4666 1.4661 1.4368 0.9783 1.5135 1.5089 1.0924 1.4848 1.0938 1.5406 1.1101 1.1132 1.5114 1.1179 1.3354 1.09 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 4 4 5 1 1 3 3 7 3 3 3 6 6 11 2 2 2 5 5 8 4 4 8 6 6 7 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 16 5 9 5 9 9 7 10 7 10 10 6 11 12 11 12 12 5 8 13 8 13 13 8 14 14 7 15 15 110.9165 114.9046 112.9987 119.2258 120.4168 116.4088 115.6619 113.1033 118.1131 120.925 116.4964 114.3428 110.5319 108.2851 108.4183 109.0883 105.8257 109.7869 108.9213 101.5998 114.7257 109.945 111.0512 121.3539 115.8483 122.797 123.3871 114.5002 122.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 5 5 9 9 1 1 1 4 4 4 9 9 9 1 1 3 3 10 10 3 3 3 11 11 11 12 12 12 2 2 5 5 13 13 4 4 14 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 5 8 13 7 10 7 10 6 11 12 6 11 12 6 11 12 8 14 8 14 8 14 2 8 13 2 8 13 2 8 13 7 15 7 15 7 15 6 15 6 15 67.7975 -58.5894 -175.8477 1.4922 156.9555 -155.354 0.1094 -91.018 146.3158 30.8197 -24.1301 -146.7964 97.7076 133.6234 10.9571 -104.5389 78.5356 -101.1371 11.6252 -168.0476 -144.9184 35.4088 -88.6863 34.343 160.3437 35.1207 158.15 -75.8493 149.9173 -87.0534 38.9473 99.6634 -78.5449 -23.8295 157.9622 -149.2549 32.5368 0.1566 178.2322 179.8063 -2.1181 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 100 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2047 LenP2D= 7892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.16D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00800 0.01105 0.01373 0.01834 0.01986 0.02333 0.02930 0.03487 0.04381 0.05150 0.06219 0.08097 0.08715 0.10267 0.13521 0.13836 0.15166 0.15908 0.16218 0.16560 0.17315 0.18154 0.19856 0.21561 0.23749 0.26836 0.28102 0.28907 0.30906 0.31339 0.32022 0.32453 0.32731 0.33814 0.34396 0.34591 0.34783 0.34956 0.41649 0.53041 0.56411 RFO step: Lambda=-1.58164299D-07. 1 2 3 0.00226393 0.00000293 0.00000000 0.00000273 0.00000073 0.00000073 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.87022 2.89661 2.82228 1.87495 2.83673 2.88562 2.07340 2.81351 2.07400 2.93043 2.08690 2.09033 2.86819 2.08345 2.57500 2.07273 2.07225 1.88637 2.00966 1.96119 2.08200 2.06644 2.04864 2.04386 1.95573 2.06900 2.08020 2.04033 2.00589 1.93213 1.87407 1.87283 1.90057 1.87425 1.95168 1.89794 1.78175 1.99872 1.89696 1.92455 2.12336 2.05530 2.10434 2.14509 2.03417 2.10156 1.34123 -0.88302 -2.91699 0.04067 2.71731 -2.65609 0.02056 -1.62409 2.53403 0.49312 -0.41169 -2.53676 1.70552 2.28953 0.16446 -1.87645 1.36894 -1.79295 0.16600 -2.99589 -2.52116 0.60014 -1.58882 0.58010 2.74073 0.56811 2.73703 -1.38553 2.59166 -1.52260 0.63803 1.78315 -1.28472 -0.41406 2.80126 -2.55987 0.65545 0.03281 3.09792 -3.08793 -0.02282 -0.00002 -0.00007 0.00002 0.00009 -0.00004 0.00004 0.00003 0.00006 0.00002 0.00004 0.00000 -0.00003 0.00008 -0.00002 0.00010 0.00002 0.00002 -0.00002 0.00004 0.00001 0.00006 -0.00001 -0.00005 -0.00002 0.00003 -0.00004 0.00006 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00063 -0.00031 0.00004 0.00018 -0.00014 0.00016 0.00010 0.00016 0.00005 0.00033 0.00001 -0.00008 0.00035 -0.00010 0.00011 0.00007 0.00005 -0.00018 0.00038 0.00016 0.00030 0.00006 -0.00053 -0.00032 0.00034 0.00007 0.00008 -0.00007 0.00037 -0.00045 -0.00003 -0.00046 0.00044 0.00015 0.00006 -0.00023 0.00055 0.00023 -0.00012 -0.00047 0.00018 -0.00017 0.00000 -0.00003 0.00008 -0.00009 0.00369 0.00353 0.00388 -0.00083 -0.00066 -0.00030 -0.00013 0.00210 0.00280 0.00288 0.00240 0.00309 0.00318 0.00201 0.00271 0.00279 -0.00140 -0.00080 -0.00111 -0.00051 -0.00132 -0.00072 -0.00211 -0.00219 -0.00273 -0.00280 -0.00288 -0.00342 -0.00265 -0.00272 -0.00327 0.00044 0.00101 0.00037 0.00094 0.00073 0.00130 0.00134 0.00076 0.00073 0.00015 0.00008 -0.00006 -0.00004 -0.00002 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00006 0.00001 -0.00003 -0.00008 0.00004 0.00003 0.00001 0.00000 0.00012 0.00016 -0.00003 0.00031 -0.00008 -0.00022 -0.00016 0.00027 -0.00014 0.00021 -0.00012 0.00018 -0.00003 0.00013 -0.00005 -0.00023 -0.00001 -0.00022 -0.00012 -0.00007 0.00019 0.00001 0.00019 0.00006 0.00006 -0.00012 0.00022 -0.00013 -0.00008 0.00012 0.00013 0.00000 -0.00017 -0.00030 -0.00014 -0.00027 0.00112 0.00108 0.00103 0.00123 0.00119 0.00114 0.00123 0.00119 0.00115 -0.00059 -0.00045 -0.00054 -0.00040 -0.00050 -0.00036 -0.00148 -0.00167 -0.00129 -0.00143 -0.00162 -0.00124 -0.00159 -0.00178 -0.00140 0.00077 0.00068 0.00101 0.00092 0.00072 0.00063 0.00007 0.00017 -0.00007 0.00003 -0.00055 -0.00037 0.00000 0.00016 -0.00016 0.00020 0.00011 0.00013 0.00004 0.00028 0.00002 -0.00011 0.00028 -0.00006 0.00013 0.00008 0.00005 -0.00006 0.00054 0.00013 0.00061 -0.00003 -0.00074 -0.00048 0.00061 -0.00006 0.00029 -0.00019 0.00055 -0.00048 0.00010 -0.00051 0.00020 0.00014 -0.00015 -0.00035 0.00048 0.00042 -0.00011 -0.00028 0.00024 -0.00011 -0.00012 0.00019 -0.00004 -0.00017 0.00382 0.00365 0.00388 -0.00100 -0.00096 -0.00044 -0.00040 0.00322 0.00388 0.00392 0.00363 0.00428 0.00432 0.00325 0.00390 0.00394 -0.00199 -0.00125 -0.00165 -0.00091 -0.00181 -0.00108 -0.00359 -0.00386 -0.00402 -0.00423 -0.00450 -0.00466 -0.00424 -0.00450 -0.00466 0.00121 0.00169 0.00139 0.00186 0.00145 0.00193 0.00142 0.00093 0.00066 0.00017 2.86967 2.89624 2.82228 1.87511 2.83657 2.88582 2.07351 2.81364 2.07404 2.93071 2.08692 2.09022 2.86846 2.08339 2.57513 2.07281 2.07230 1.88631 2.01020 1.96131 2.08262 2.06641 2.04789 2.04338 1.95634 2.06894 2.08049 2.04014 2.00643 1.93165 1.87417 1.87232 1.90078 1.87439 1.95152 1.89760 1.78223 1.99913 1.89684 1.92427 2.12360 2.05519 2.10422 2.14528 2.03413 2.10139 1.34505 -0.87937 -2.91311 0.03967 2.71635 -2.65652 0.02016 -1.62087 2.53790 0.49703 -0.40806 -2.53248 1.70984 2.29277 0.16836 -1.87251 1.36695 -1.79420 0.16435 -2.99680 -2.52297 0.59906 -1.59241 0.57625 2.73672 0.56388 2.73253 -1.39019 2.58743 -1.52710 0.63337 1.78436 -1.28303 -0.41267 2.80313 -2.55841 0.65738 0.03422 3.09885 -3.08727 -0.02264 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000028 0.008199 0.002264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.013058e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 3 4 6 16 4 5 9 7 10 6 11 12 8 13 8 14 15 1.5189 1.5328 1.4935 0.9922 1.5011 1.527 1.0972 1.4888 1.0975 1.5507 1.1043 1.1062 1.5178 1.1025 1.3626 1.0968 1.0966 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 6 1 1 4 4 5 1 1 3 3 7 3 3 3 6 6 11 2 2 2 5 5 8 4 4 8 6 6 7 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 16 5 9 5 9 9 7 10 7 10 10 6 11 12 11 12 12 5 8 13 8 13 13 8 14 14 7 15 15 108.0812 115.1452 112.3677 119.29 118.3983 117.3782 117.1045 112.0552 118.5452 119.1864 116.9025 114.9288 110.7028 107.3766 107.3053 108.8947 107.3865 111.8229 108.7442 102.0868 114.518 108.6877 110.2687 121.6596 117.7602 120.5698 122.9046 116.5493 120.4105 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 16 16 16 5 5 9 9 1 1 1 4 4 4 9 9 9 1 1 3 3 10 10 3 3 3 11 11 11 12 12 12 2 2 5 5 13 13 4 4 14 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 6 6 6 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 8 13 7 10 7 10 6 11 12 6 11 12 6 11 12 8 14 8 14 8 14 2 8 13 2 8 13 2 8 13 7 15 7 15 7 15 6 15 6 76.8468 -50.5934 -167.1311 2.3302 155.6906 -152.1825 1.1779 -93.0535 145.189 28.2536 -23.5883 -145.3458 97.7189 131.1802 9.4227 -107.5126 78.4345 -102.7284 9.5111 -171.6517 -144.4517 34.3855 -91.0326 33.2375 157.0324 32.55 156.8202 -79.3849 148.4914 -87.2385 36.5564 102.1667 -73.6088 -23.7239 160.5006 -146.6697 37.5548 1.8797 177.4975 -176.9252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 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1.20597 -1.19622 -0.49358 0.64016 0.69864 -0.68430 -1.01864 0.56840 -0.12030 0.02185 -0.36734 -0.94398 0.18389 0.56747 2.54868 1.00780 -1.78945 -2.00895 -2.36263 0.82034 0.46373 -0.09782 0.07774 -0.03656 0.00393 -0.00315 -0.01884 0.05320 -0.00314 -0.00008 0.00024 0.00014 0.00002 0.00005 -0.00013 -0.00027 -0.00019 0.00748 0.13275 -0.05550 -0.04496 -0.07754 -0.09748 -0.02964 -0.12992 0.09211 -0.04217 0.02570 -0.11169 -0.04670 0.03413 0.02585 0.04468 -0.02669 -0.08027 0.11578 0.01243 -0.00014 -0.02056 -0.01989 0.06367 0.10620 0.09962 -0.04088 0.00010 -0.04205 0.00995 0.02773 -0.00274 -0.00676 -0.01139 0.04569 -0.01705 0.01309 0.01578 0.01408 -0.00434 -0.04982 -0.00818 0.09466 -0.08553 -0.04529 0.06445 0.01591 0.03207 0.01902 -0.07124 -0.06845 0.04931 0.05159 0.06329 0.07418 0.09213 -0.07414 -0.14409 -0.40703 -0.13534 -0.02229 -0.13544 -0.03640 -0.33287 -0.62048 0.15643 -0.17944 -0.25544 0.17349 0.08759 0.89764 0.42142 0.03554 -0.06422 -0.06619 -0.22939 0.23951 -0.10382 -0.26089 -0.50546 0.00817 -0.00790 0.00234 -0.00606 0.00703 -0.01022 -0.01036 0.01969 0.00031 0.00073 0.00076 0.00003 -0.00010 0.00037 0.00040 0.00002 -0.00617 0.01031 -0.01302 -0.01393 -0.03446 -0.04449 -0.01871 -0.07553 0.06547 -0.03447 0.01935 -0.08728 -0.02417 0.03950 0.00426 0.03696 -0.03620 -0.08223 0.08745 0.00593 0.01568 -0.00163 -0.04917 0.69312 0.87037 0.75982 -0.48041 0.09486 -0.41398 -0.13658 0.02328 -0.50027 -0.07328 -0.39312 -0.19170 -0.03505 -0.37471 -0.01552 0.19060 0.07583 -0.26410 -0.19710 0.35467 -0.22906 -0.05184 -0.14136 -0.13165 0.35896 -0.04746 0.33727 -0.02736 0.19447 0.35372 0.45013 0.06148 0.08172 -0.09140 0.57278 -0.12426 0.26877 0.02858 0.45596 -0.58576 0.17910 1.59122 -1.11591 0.36099 0.27806 0.14622 -0.42781 0.01979 -0.32018 -0.35390 -0.19252 -0.28919 -0.22986 -0.16660 -0.07556 -0.03375 0.37039 -0.02200 0.01354 -0.01884 -0.01282 0.01058 -0.00328 -0.03604 -0.00122 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13266 0.85898 0.97404 0.95309 1.12465 1.03569 1.18178 0.34859 0.26885 0.39078 1.13231 0.85950 0.94584 0.89129 1.15576 1.33129 0.97173 0.41538 0.53177 0.18071 1.17437 0.81411 0.76155 0.53260 0.81134 0.89163 0.87724 0.08222 0.07700 0.09754 1.17435 0.81411 0.76133 0.56383 0.85678 0.87232 0.86741 0.12201 -0.01429 0.12955 1.17425 0.81421 0.72676 0.63062 0.88418 0.89718 0.90815 0.11082 0.13967 0.19311 1.17442 0.81410 0.74529 0.57914 0.84172 0.88730 0.83149 0.12303 0.03484 0.13032 1.17440 0.81414 0.75839 0.48291 0.89109 0.92593 0.79900 0.06987 0.10411 0.16374 1.17444 0.81410 0.75862 0.49859 0.90542 0.90642 0.78578 0.08786 0.06183 0.20962 0.51970 0.24200 0.51781 0.25243 0.50717 0.26119 0.50424 0.25833 0.51324 0.25643 0.51653 0.24862 0.51692 0.24431 0.49362 0.16889 -0.1675 -0.3879 -1.4242 1.4856 -59.0833 -42.7498 -43.3371 0.8379 -4.3700 0.0300 -10.6932 5.6402 5.0529 0.8379 -4.3700 0.0300 23.5922 -10.2475 -9.4125 8.7610 -12.2218 -5.2856 -1.0110 0.7795 -1.9592 1.6388 -687.1405 -318.3569 -133.6079 17.8985 5.8264 8.7097 -12.6159 27.4548 -6.2809 -151.7335 -100.5253 -81.0168 -3.8695 1.2377 0.3062 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.583277 0.000000 1.518855 3.386568 0.000000 1.532821 3.767925 1.501133 0.000000 2.570926 2.521332 1.527002 2.613043 0.000000 3.472776 1.493488 2.594726 2.968904 1.550718 0.000000 2.577934 3.389292 2.570217 1.488844 2.960219 2.531293 0.000000 3.316104 2.447651 2.932861 2.490598 2.581048 1.517779 1.362630 0.000000 2.186121 3.941549 1.097198 2.241406 2.253110 3.455601 3.514523 3.935567 0.000000 2.194876 4.505744 2.250504 1.097515 3.572798 3.942485 2.213573 3.382883 2.558250 0.000000 3.443506 2.548699 2.177980 3.469632 1.104337 2.154788 3.928579 3.462784 2.428278 4.286981 0.000000 2.590651 3.400519 2.136403 3.149122 1.106156 2.176985 3.434725 3.050953 2.874259 4.167317 1.781345 0.000000 4.204212 2.033621 3.487345 3.939508 2.171605 1.102514 3.365264 2.163003 4.346153 4.965163 2.603969 2.355317 0.000000 3.266067 4.291675 3.549066 2.222824 4.048402 3.529030 1.096839 2.140111 4.425674 2.561966 5.025275 4.444216 4.264917 0.000000 4.315957 2.892889 4.028629 3.490068 3.548558 2.234727 2.138228 1.096589 5.027534 4.292457 4.358909 3.911058 2.476840 2.475648 0.000000 4.471553 0.992183 3.236680 3.405942 2.828149 2.033406 3.143444 2.544496 3.675139 3.944111 2.910939 3.847248 2.857376 3.972121 3.081744 0.000000 3.6355488 1.8412041 1.4529003 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2080 NPrTT= 10632 LenC2= 2043 LenP2D= 7866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.18D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.183418138920 -383.212617945757 -0.029199806837 -383.300272892390 -0.087654946633 -383.309558759568 -0.009285867178 -383.312926221795 -0.003367462227 -383.313263275771 -0.000337053976 -383.313271027379 -0.000007751608 -383.313272503281 -0.000001475902 -383.313397353168 -0.000124849887 -383.313397456091 -0.000000102923 -383.313397457407 -0.000000001316 -383.313397533112 -0.000000075705 -383.313397537501 -0.000000004389 -383.313397537564 -0.000000000063 -383.313397537586 -0.000000000022 -383.313397537587 -0.000000000001 -383.313397538 16 3.819154903864e+02 -1.649628616650e+03 5.076654855229e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11818865. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58935755e-02 -1.52624753e-01 -5.60329304e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.034527337 0.003223852 0.026171766 -0.030765949 0.006281680 -0.012840300 -0.006969262 0.003913869 -0.009767009 -0.009540975 -0.003971560 -0.011581317 -0.002105100 0.008661090 0.014631470 0.003485900 0.005096560 0.015336890 0.019200582 -0.005300966 -0.012692000 -0.019940408 0.002250684 0.017807662 0.001066686 0.000164985 -0.004991470 -0.000351760 0.001195965 -0.004156681 -0.000893593 -0.004205853 -0.000115949 0.000793181 -0.001272982 -0.003900466 0.009026120 -0.002300888 -0.004607734 -0.002136613 -0.005653110 -0.000618329 -0.000840708 -0.005235537 0.000437069 0.005444561 -0.002847790 -0.009113602 0.034527337 0.010857024 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -383.320829084471 -383.320845415585 -0.000016331113 -383.320844654985 0.000000760599 -383.320845705044 -0.000001050058 -383.320845722848 -0.000000017805 -383.320845734634 -0.000000011786 -383.320845735145 -0.000000000511 -383.320845735163 -0.000000000018 -383.320845735175 -0.000000000011 -383.320845735172 0.000000000003 -383.320845735 10 3.815150283592e+02 -1.637010945517e+03 5.016397838980e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=11818099. IVT= 47382 IEndB= 47382 NGot= 402653184 MDV= 391764307 LenX= 391764307 LenY= 391754650 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= 4656 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 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 -18.770024 -18.764853 -9.964374 -9.961807 -9.959610 -9.923299 -9.921815 -9.907650 -0.955824 -0.928874 -0.745669 -0.692871 -0.638734 -0.576082 -0.556131 -0.488081 -0.468986 -0.426846 -0.422722 -0.413450 -0.384833 -0.370735 -0.346403 -0.332377 -0.309456 -0.291057 -0.280361 -0.239580 -0.224146 -0.211834 -0.065854 0.023775 0.047920 0.079503 0.096389 0.098244 0.109407 0.119586 0.134701 0.141183 0.153377 0.179057 0.192647 0.206718 0.209314 0.256676 0.265938 0.293626 0.298088 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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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13278 0.85890 0.98080 0.96688 1.09644 1.03149 1.16315 0.36180 0.29815 0.40496 1.13241 0.85941 0.95162 0.91117 1.13824 1.31047 0.96997 0.42615 0.52786 0.20622 1.17443 0.81410 0.76033 0.54517 0.79624 0.89744 0.86205 0.08500 0.06911 0.10500 1.17440 0.81411 0.75902 0.57546 0.84266 0.88072 0.85263 0.12329 -0.02108 0.13333 1.17426 0.81422 0.72718 0.63186 0.87452 0.89818 0.91076 0.10781 0.14285 0.18839 1.17447 0.81407 0.74472 0.58779 0.82684 0.88051 0.83308 0.10793 0.03653 0.14265 1.17444 0.81417 0.75899 0.49614 0.88119 0.92369 0.78832 0.06794 0.10108 0.17137 1.17448 0.81413 0.75850 0.51828 0.89874 0.90217 0.77450 0.10382 0.06060 0.21371 0.51736 0.24548 0.51545 0.25444 0.50866 0.25505 0.50617 0.25097 0.51803 0.24773 0.51363 0.25431 0.51365 0.24773 0.48864 0.17548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.295358 -0.433522 -0.108864 -0.134558 -0.470045 -0.148588 -0.177331 -0.218941 0.237156 0.230106 0.236285 0.242854 0.234239 0.232062 0.238624 0.335882 0.00000 -1.54166003e-01 -2.53683779e-01 -6.07024888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3919 -0.6448 -1.5429 1.7175 -60.0479 -42.8471 -43.2847 1.5093 -4.4979 0.4824 -11.3213 5.8795 5.4418 1.5093 -4.4979 0.4824 21.7680 -12.6406 -10.7238 8.0662 -14.1696 -7.2974 -1.4767 0.2080 -2.4190 0.6170 -734.6051 -317.5670 -133.1773 19.9910 4.1116 9.1180 -13.1455 23.2200 -7.0347 -159.4514 -105.3656 -81.4725 -3.0393 -0.6990 0.8826 0 -383.3208457 3.757E-9 5.967E-5 -8.4171324,4.371262,4.0458704,1.1221244,-3.3440786,0.3586516 C01 [X(C6H8O2)] -0.154166 -0.2536838 -0.6070249 @ -0.000064501 -0.000037857 -0.000050245 -0.000046681 0.000027146 0.000053280 0.000039053 -0.000158974 0.000077136 0.000151231 0.000177343 -0.000006817 0.000014800 0.000093729 0.000061828 -0.000107797 0.000094794 0.000024221 0.000039153 -0.000022535 -0.000022745 -0.000061685 -0.000024727 0.000057136 0.000009557 0.000029351 -0.000002719 -0.000029698 -0.000070297 -0.000018508 0.000004175 -0.000012978 -0.000057659 -0.000015104 -0.000000972 -0.000033583 0.000049111 -0.000008065 0.000001016 -0.000019965 -0.000031938 0.000003638 -0.000004233 -0.000022307 -0.000006007 0.000042585 -0.000031714 -0.000079972 104.063 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000298082 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25457.inp" -scrdir="/scratch/" chk=000298082-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000298082 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 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 (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| 0.000181 0.000063 0.020930 0.007746 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.342648e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 370.5352736183 96 224 96 30 30 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.583277 0.000000 1.518856 3.386568 0.000000 1.532822 3.767925 1.501133 0.000000 2.570926 2.521331 1.527002 2.613043 0.000000 3.472777 1.493488 2.594726 2.968905 1.550718 0.000000 2.577934 3.389293 2.570217 1.488845 2.960220 2.531294 0.000000 3.316104 2.447650 2.932861 2.490598 2.581047 1.517779 1.362631 0.000000 2.186121 3.941549 1.097198 2.241406 2.253110 3.455601 3.514523 3.935567 0.000000 2.194876 4.505743 2.250504 1.097514 3.572798 3.942484 2.213572 3.382883 2.558250 0.000000 3.443506 2.548699 2.177980 3.469632 1.104338 2.154787 3.928580 3.462784 2.428278 4.286981 0.000000 2.590650 3.400519 2.136403 3.149122 1.106155 2.176985 3.434725 3.050953 2.874259 4.167317 1.781345 0.000000 4.204212 2.033621 3.487346 3.939509 2.171605 1.102514 3.365265 2.163002 4.346153 4.965163 2.603969 2.355318 0.000000 3.266067 4.291674 3.549066 2.222824 4.048401 3.529029 1.096838 2.140110 4.425674 2.561966 5.025275 4.444216 4.264916 0.000000 4.315958 2.892889 4.028630 3.490069 3.548559 2.234728 2.138228 1.096590 5.027534 4.292457 4.358910 3.911059 2.476840 2.475647 0.000000 4.471553 0.992183 3.236680 3.405942 2.828149 2.033406 3.143444 2.544495 3.675139 3.944110 2.910939 3.847248 2.857376 3.972120 3.081744 0.000000 C6H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:8,7,5,6,4,3,2,1/CRV:1.3,2.3/rA:16OOCCCCC3C3HHHHHHHH/rB:;s1;s1s3;s3;s2s5;s4;s6s7;s3;s4;s5;s5;s6;s7;s8;s2;/rC:;;;;;;;;;;;;;;;; 3.6355486 1.8412039 1.4529003 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= 2080 NPrTT= 10632 LenC2= 2043 LenP2D= 7866. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 96 RedAO= T EigKep= 2.18D-03 NBF= 96 NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96 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= 95 95 95 95 96 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.199238938007 -383.220657154628 -0.021418216621 -383.301538903123 -0.080881748495 -383.314719115189 -0.013180212066 -383.319848136269 -0.005129021081 -383.320752695661 -0.000904559392 -383.320763685552 -0.000010989891 -383.320773412586 -0.000009727034 -383.320862577626 -0.000089165040 -383.320862671040 -0.000000093413 -383.320862681731 -0.000000010692 -383.320862716451 -0.000000034720 -383.320862722693 -0.000000006242 -383.320862722749 -0.000000000056 -383.320862722768 -0.000000000019 -383.320862722767 0.000000000001 -383.320862723 16 3.815149011984e+02 -1.637010711397e+03 5.016396738573e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=11818259. IVT= 47542 IEndB= 47542 NGot= 402653184 MDV= 391764147 LenX= 391764147 LenY= 391754490 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= 4656 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652924 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=11813816. 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= 4656 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.88D-15 1.96D-09 XBig12= 1.42D+02 6.78D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.88D-15 1.96D-09 XBig12= 5.30D+01 1.12D+00. 48 vectors produced by pass 2 Test12= 3.88D-15 1.96D-09 XBig12= 1.48D-01 5.16D-02. 48 vectors produced by pass 3 Test12= 3.88D-15 1.96D-09 XBig12= 4.84D-05 8.95D-04. 27 vectors produced by pass 4 Test12= 3.88D-15 1.96D-09 XBig12= 3.94D-09 6.84D-06. 3 vectors produced by pass 5 Test12= 3.88D-15 1.96D-09 XBig12= 9.33D-13 8.19D-08. 1 vectors produced by pass 6 Test12= 3.88D-15 1.96D-09 XBig12= 3.81D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.21D-15 Solved reduced A of dimension 223 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 74.996 3.177 66.389 5.035 0.693 52.389 149.904 10.865 106.497 6.037 3.692 90.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT276.100S 2018-04-21T00:05:07.000+02:00 -18.77003 -18.76486 -9.96438 -9.96181 -9.95961 -9.92330 -9.92182 -9.90765 -0.95583 -0.92888 -0.74567 -0.69287 -0.63874 -0.57608 -0.55613 -0.48808 -0.46899 -0.42685 -0.42272 -0.41345 -0.38483 -0.37073 -0.34640 -0.33238 -0.30946 -0.29106 -0.28036 -0.23958 -0.22415 -0.21184 -0.06585 0.02377 0.04792 0.07950 0.09638 0.09824 0.10940 0.11959 0.13470 0.14118 0.15338 0.17904 0.19265 0.20671 0.20932 0.25666 0.26594 0.29363 0.29809 0.31102 0.32298 0.32602 0.34518 0.35040 0.36200 0.38698 0.39130 0.39823 0.41634 0.42490 0.46386 0.48430 0.51506 0.53508 0.60280 0.61154 0.64239 0.65266 0.69786 0.78303 0.81874 0.84377 0.88017 0.90269 0.92018 0.95941 0.97572 0.98009 1.02482 1.07203 1.10266 1.13283 1.16359 1.25726 1.28306 1.42535 1.58129 1.68252 22.32335 22.50212 22.55273 22.58300 22.63917 22.69403 41.47601 41.49343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C H H H H H H H H -0.295322 -0.433501 -0.108948 -0.134608 -0.469939 -0.148738 -0.177287 -0.218853 0.237167 0.230125 0.236262 0.242842 0.234254 0.232048 0.238601 0.335895 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.295322 -0.097605 0.128219 0.095517 0.009165 0.085517 0.054761 0.019749 0.00000 -1.01464773e-01 3.12266468e-01 5.90684943e-01 7.49960334e+01 3.17726185e+00 6.63886372e+01 5.03540016e+00 6.92957073e-01 5.23894235e+01 -10.9853 -0.0007 -0.0006 -0.0005 2.3442 22.6720 69.8258 175.1470 298.8699 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 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 69.7417 175.1325 298.8682 315.8862 346.2699 405.3825 499.1195 524.7568 585.8385 678.7465 750.8931 771.9365 790.6333 846.7856 907.5227 924.4685 934.9137 982.5739 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