Gaussian 09 GINC-KIMIK2033 CBGUSER 000069388 EM64L-G09RevD.01 3-Jun-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 92.0523 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27735.inp" -scrdir="/scratch/" chk=000069388.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 000069388 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 1 1 1 1 1 1 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 5 5 5 6 7 3 4 4 6 8 9 5 10 11 12 7 13 1.4311 1.3635 1.2236 1.4632 1.0962 1.0962 1.4987 1.0929 1.0929 1.0938 1.2005 1.0649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 6 6 8 1 1 2 4 4 4 10 10 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 4 6 8 9 8 9 9 2 5 5 10 11 12 11 12 12 115.4501 110.5092 109.1012 109.0995 109.6805 109.6763 108.7435 126.4084 109.5331 124.0584 109.8419 109.8438 109.3579 110.6549 108.5503 108.5575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A17 A18 A19 A20 3 6 3 6 6 7 6 7 7 13 7 13 10 10 10 10 -1 -1 -2 -2 180.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9893 180.0235 179.9944 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 4 4 4 3 3 1 1 1 2 2 2 1 1 1 1 1 4 4 4 4 4 4 3 3 3 4 4 5 5 5 5 5 5 6 8 9 2 5 10 11 12 10 11 12 179.997 -59.3353 59.3357 0.0042 179.9745 60.9095 -61.0216 179.939 -119.1193 118.9496 -0.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 53 100 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1432 LenP2D= 5427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.82D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 53 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00668 0.00784 0.01281 0.02174 0.03054 0.03554 0.05267 0.07003 0.07422 0.07914 0.10471 0.10658 0.11058 0.16001 0.16176 0.16311 0.16363 0.19278 0.23422 0.24418 0.25159 0.31930 0.33349 0.34111 0.34221 0.34492 0.34506 0.35434 0.36800 0.38099 0.49401 0.84147 1.10099 RFO step: Lambda=-5.12948443D-06. 1 2 3 0.00254917 0.00000736 0.00000000 0.00000503 0.00000136 0.00000136 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 2.84101 2.65746 2.36343 2.76218 2.08867 2.08865 2.85707 2.08543 2.08543 2.07671 2.32719 2.03129 1.99603 1.89232 1.89387 1.89397 1.95029 1.94970 1.88225 2.14013 1.92335 2.21969 1.92245 1.92201 1.91456 1.87136 1.91658 1.91650 3.18675 3.13321 3.15610 3.12973 3.14119 -1.02050 1.02036 -0.00309 -3.13813 1.02506 -1.03537 3.13663 -2.10961 2.11315 0.00196 -0.00099 -0.00064 0.00045 0.00019 0.00013 0.00016 -0.00004 -0.00002 0.00003 0.00020 0.00034 0.00011 -0.00014 -0.00003 0.00003 -0.00003 -0.00005 0.00007 -0.00001 0.00023 -0.00017 -0.00006 -0.00017 0.00003 -0.00018 0.00009 0.00016 0.00008 -0.00011 -0.00008 0.00014 0.00017 0.00004 -0.00002 -0.00002 0.00013 -0.00016 0.00018 0.00015 0.00015 -0.00013 -0.00016 -0.00016 -0.00505 -0.00112 0.00119 0.00068 0.00053 0.00053 -0.00055 0.00000 0.00004 0.00015 0.00005 0.00015 0.00088 0.00069 0.00130 0.00121 -0.00085 -0.00046 -0.00178 -0.00018 0.00053 -0.00035 -0.00077 -0.00045 -0.00061 -0.00022 0.00107 0.00100 -0.00126 -0.00007 0.00134 0.00814 0.00012 0.00028 -0.00045 0.00291 -0.00325 0.00294 0.00396 0.00339 -0.00357 -0.00256 -0.00312 -0.00012 -0.00079 -0.00050 0.00019 0.00002 0.00005 0.00051 -0.00005 -0.00005 0.00029 0.00015 0.00006 0.00002 0.00006 -0.00016 -0.00016 -0.00024 -0.00012 0.00062 0.00074 -0.00051 -0.00022 0.00018 0.00024 -0.00057 0.00091 -0.00036 -0.00037 0.00010 -0.00110 -0.00047 -0.00261 0.00007 -0.00028 0.00028 0.00046 -0.00067 0.00132 -0.00006 0.00062 0.00013 -0.00125 -0.00057 -0.00517 -0.00191 0.00069 0.00088 0.00055 0.00058 -0.00005 -0.00005 -0.00001 0.00044 0.00020 0.00022 0.00090 0.00074 0.00114 0.00105 -0.00108 -0.00058 -0.00115 0.00057 0.00001 -0.00056 -0.00058 -0.00021 -0.00118 0.00069 0.00071 0.00063 -0.00115 -0.00117 0.00087 0.00553 0.00019 0.00000 -0.00017 0.00336 -0.00392 0.00426 0.00390 0.00400 -0.00344 -0.00380 -0.00370 2.83584 2.65556 2.36412 2.76305 2.08922 2.08923 2.85702 2.08539 2.08542 2.07715 2.32739 2.03151 1.99693 1.89306 1.89501 1.89502 1.94921 1.94912 1.88110 2.14069 1.92336 2.21913 1.92186 1.92180 1.91337 1.87205 1.91728 1.91713 3.18559 3.13204 3.15696 3.13526 3.14139 -1.02049 1.02019 0.00028 3.14113 1.02931 -1.03147 3.14063 -2.11306 2.10934 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000987 0.000232 0.008582 0.002552 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.002132e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 1 1 2 3 3 3 4 5 5 5 6 7 3 4 4 6 8 9 5 10 11 12 7 13 1.5034 1.4063 1.2507 1.4617 1.1053 1.1053 1.5119 1.1036 1.1036 1.0989 1.2315 1.0749 -DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 3 1 1 1 6 6 8 1 1 2 4 4 4 10 10 11 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 4 6 8 9 8 9 9 2 5 5 10 11 12 11 12 12 114.3639 108.4219 108.5108 108.5164 111.7436 111.7096 107.8452 122.6202 110.1996 127.179 110.1481 110.1232 109.696 107.2213 109.8117 109.8072 -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 = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001 A17 A18 A19 3 6 3 6 7 6 7 13 7 10 10 10 -1 -1 -2 182.5872 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 179.5199 180.8309 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 4 4 4 3 3 1 1 1 2 2 1 1 1 1 1 4 4 4 4 4 3 3 3 4 4 5 5 5 5 5 6 8 9 2 5 10 11 12 10 11 179.9772 -58.4701 58.4623 -0.1769 180.1982 58.7315 -59.3221 179.7155 -120.8719 121.0744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; 0.000000 2.310099 0.000000 1.431078 2.722088 0.000000 1.363457 1.223580 2.363043 0.000000 2.339100 2.407704 3.669180 1.498657 0.000000 2.378302 4.166413 1.463229 3.628716 4.706531 0.000000 3.438002 5.359230 2.663683 4.753206 5.699944 1.200454 0.000000 2.067908 2.683930 1.096166 2.632830 4.005278 2.103082 3.203272 0.000000 2.067925 2.683970 1.096219 2.632830 4.005552 2.103069 3.203342 1.782000 0.000000 2.613683 3.102552 3.966415 2.133584 1.092868 4.824811 5.716818 4.550382 4.184189 0.000000 2.614585 3.101719 3.966830 2.133623 1.092887 4.825717 5.717917 4.183716 4.550998 1.797601 0.000000 3.276775 2.546540 4.479445 2.128173 1.093813 5.651894 6.700692 4.683669 4.683478 1.775215 1.775310 0.000000 4.438396 6.419737 3.728598 5.776331 6.638622 2.265370 1.064916 4.225213 4.225324 6.590492 6.591699 7.668317 0.000000 8.1261923 1.3127417 1.1467276 -9.91341 -9.90380 -1.04312 -0.96091 -0.74192 -0.69352 -0.65089 -0.54217 -0.49730 -0.46349 -0.45838 -0.43386 -0.40992 -0.39481 -0.36262 -0.34239 -0.32119 -0.27862 -0.26758 -0.25158 -0.23438 -0.04352 -0.01848 0.00822 0.09128 0.09454 0.10000 0.12274 0.13797 0.16581 0.17352 0.17414 0.19502 0.19691 0.20773 0.22692 0.23152 0.25800 0.26598 0.27184 0.29458 0.29999 0.34376 0.38871 0.39288 0.43674 0.45619 0.46122 0.52159 0.56813 0.58703 0.65065 0.68641 0.72545 0.82609 0.82697 0.83687 0.86045 0.88374 0.91203 0.95778 1.02047 1.04848 1.08503 1.09005 1.19920 1.28109 1.33771 1.62181 1.69775 22.35004 22.37257 22.58061 22.61622 22.76190 41.49515 41.51371 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 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 -18.81880 -18.76768 -10.03533 -9.98590 -9.92276 -9.91341 -9.90380 -1.04312 -0.96091 -0.74192 -0.69352 -0.65089 -0.54217 -0.49730 -0.46349 -0.45838 -0.43386 -0.40992 -0.39481 -0.36262 -0.34239 -0.32119 -0.27862 -0.26758 -0.25158 -0.23438 -0.04352 -0.01848 0.00822 0.09128 0.09454 0.10000 0.12274 0.13797 0.16581 0.17352 0.17414 0.19502 0.19691 0.20773 0.22692 0.23152 0.25800 0.26598 0.27184 0.29458 0.29999 0.34376 0.38871 0.39288 0.43674 0.45619 0.46122 0.52159 0.56813 0.58703 0.65065 0.68641 0.72545 0.82609 0.82697 0.83687 0.86045 0.88374 0.91203 0.95778 1.02047 1.04848 1.08503 1.09005 1.19920 1.28109 1.33771 1.62181 1.69775 22.35004 22.37257 22.58061 22.61622 22.76190 41.49515 41.51371 0.58051 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.10108 0.07472 0.01471 0.01504 0.02180 0.03289 -0.02033 0.00000 0.01137 -0.01650 0.00001 0.01527 -0.01504 -0.00001 0.04318 0.00000 -0.00705 0.00000 -0.00531 -0.00002 0.03443 0.00000 -0.01526 -0.02479 -0.00495 0.03901 0.01518 -0.00707 -0.00509 0.00017 0.02331 0.00001 0.01162 -0.00001 -0.02194 0.00001 -0.00353 0.03000 0.01276 -0.00002 -0.00877 0.00704 0.00001 -0.00676 -0.00153 0.00000 0.00401 0.00675 0.02146 0.00289 -0.00002 0.01536 -0.00097 -0.02079 -0.00347 0.00887 0.00146 0.00551 0.00424 -0.00916 0.00003 0.00002 -0.00041 -0.01985 -0.02681 -0.01675 -0.01943 0.14429 -0.00151 0.00079 -0.00070 -0.00128 0.00012 -1.68375 0.40061 0.45926 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00001 -0.13425 0.09953 0.01966 0.02012 0.02946 0.04415 -0.02736 0.00000 0.01502 -0.02231 0.00001 0.02042 -0.02028 -0.00002 0.05802 0.00000 -0.00941 0.00000 -0.00695 -0.00003 0.04636 0.00000 -0.02062 -0.03273 -0.00659 0.05249 0.02052 -0.00848 -0.00699 0.00024 0.03206 0.00002 0.01592 -0.00001 -0.02868 0.00002 -0.00543 0.04198 0.01660 -0.00002 -0.01442 0.01126 0.00001 -0.01032 -0.00065 0.00001 0.00645 0.01045 0.02996 0.00206 -0.00002 0.02302 -0.00136 -0.02925 -0.00373 0.01446 0.00202 0.00958 0.00598 -0.01555 0.00005 0.00003 -0.00109 -0.03253 -0.04294 -0.02707 -0.03166 0.24408 0.00052 0.00011 0.00030 0.00018 -0.00002 1.83701 -0.43733 0.00912 0.00000 0.00063 0.00011 0.00000 -0.00003 -0.00012 0.38365 -0.28868 -0.05718 -0.05858 -0.09190 -0.13238 0.08327 -0.00001 -0.04004 0.06933 -0.00003 -0.05896 0.06104 0.00006 -0.17473 -0.00001 0.02493 0.00000 0.01338 0.00008 -0.13619 0.00001 0.05980 0.07716 0.01594 -0.15274 -0.05971 -0.00408 0.02236 -0.00083 -0.10413 -0.00008 -0.05398 0.00000 0.05824 -0.00007 0.03140 -0.16241 -0.03408 0.00007 0.11321 -0.08159 -0.00005 0.06537 -0.04238 0.00000 -0.04192 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-1.29598 -2.29925 -0.76640 0.25384 -0.00086 -0.19042 -0.02525 -0.57439 1.31194 0.54103 -0.32568 -1.79849 -1.62951 -0.04252 0.00029 0.00079 0.09056 0.11814 0.50813 -3.36229 -0.11921 -0.25617 -0.13719 0.04715 0.14374 0.02417 -0.11852 -0.01376 -0.00407 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13235 0.85929 0.95417 0.86539 1.00020 1.18101 1.26941 0.13113 0.36122 0.45721 1.13249 0.85919 0.97617 0.84217 1.28167 1.10506 1.00912 0.42168 0.22394 0.37575 1.17426 0.81428 0.74835 0.61856 0.80337 0.84535 1.00909 0.04828 0.08573 0.20337 1.17458 0.81406 0.81356 0.18756 0.82714 0.91419 0.72791 0.05969 0.05603 0.15731 1.17413 0.81430 0.72887 0.70194 0.91940 0.90188 0.94349 0.18599 0.17249 0.21259 1.17451 0.81391 0.75870 0.23950 0.93543 0.83436 0.79875 -0.04408 0.13550 0.16141 1.17452 0.81405 0.74200 0.53962 0.96113 0.80001 0.81300 0.15708 0.21291 0.23418 0.51045 0.23402 0.51043 0.23406 0.50749 0.24340 0.50748 0.24339 0.50802 0.24721 0.50280 0.21835 -0.8775 -1.2648 0.0004 1.5394 -36.1926 -42.8921 -39.9881 -5.1226 -0.0011 -0.0010 3.4983 -3.2011 -0.2972 -5.1226 -0.0011 -0.0010 -36.0533 0.9233 0.0021 -7.3104 -24.6468 0.0002 2.7890 2.1791 -0.0018 -0.0017 -862.8057 -198.8155 -50.5430 47.6780 -0.0248 4.2162 0.0029 0.0134 -0.0051 -215.3006 -194.7213 -36.2978 -0.0099 0.0023 0.7888 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; 0.000000 2.331950 0.000000 1.503397 2.719105 0.000000 1.406269 1.250675 2.445838 0.000000 2.394095 2.476969 3.777586 1.511897 0.000000 2.405323 4.157762 1.461682 3.687336 4.793016 0.000000 3.497157 5.384791 2.692460 4.847568 5.827421 1.231497 0.000000 2.130011 2.655398 1.105278 2.694765 4.091109 2.134277 3.258111 0.000000 2.130074 2.653170 1.105266 2.694790 4.089020 2.133851 3.258306 1.786611 0.000000 2.654934 3.183817 4.074463 2.157102 1.103564 4.904497 5.834983 4.637599 4.280127 0.000000 2.659102 3.184504 4.079322 2.156785 1.103563 4.911129 5.842035 4.285945 4.640055 1.776746 0.000000 3.339161 2.638343 4.585306 2.147897 1.098947 5.738118 6.827542 4.765653 4.761933 1.802115 1.802063 0.000000 4.506168 6.456477 3.767272 5.881387 6.779784 2.306374 1.074912 4.288006 4.290629 6.721998 6.727866 7.808999 0.000000 7.7685968 1.2761736 1.1115381 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1431 LenP2D= 5399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.01D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.893455372004 -343.854982401975 0.038472970029 -344.000404891131 -0.145422489156 -343.986653667953 0.013751223178 -344.042502020031 -0.055848352078 -344.063395144270 -0.020893124239 -344.063843841828 -0.000448697559 -344.064034857273 -0.000191015445 -344.064040073682 -0.000005216408 -344.064037607673 0.000002466008 -344.064037571668 0.000000036006 -344.064037635252 -0.000000063584 -344.064037640677 -0.000000005425 -344.064037643429 -0.000000002752 -344.064037643577 -0.000000000148 -344.064037643586 -0.000000000009 -344.064037643591 -0.000000000005 -344.064037644 17 3.429175024687e+02 -1.345272261887e+03 3.880224026656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45237826e-01 -4.97613807e-01 1.76484997e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.005922032 -0.024100552 -0.000017773 0.001730896 0.044417291 -0.000010715 -0.025799880 0.016668504 -0.000037341 0.022483575 -0.033658402 0.000051237 0.008041072 -0.000192609 -0.000047108 0.057418675 0.019604574 0.000006771 -0.052604621 -0.021019735 0.000003031 0.001128200 0.006800702 0.003746894 0.001126499 0.006788085 -0.003715038 -0.002360685 -0.007402570 -0.002530118 -0.002351306 -0.007377681 0.002543454 0.003754086 0.002055327 0.000008165 -0.006644479 -0.002582933 -0.000001459 0.057418675 0.017869715 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.072058002615 -344.072110006086 -0.000052003471 -344.072092516614 0.000017489472 -344.072112243964 -0.000019727350 -344.072113102657 -0.000000858693 -344.072113150516 -0.000000047859 -344.072113159497 -0.000000008981 -344.072113159624 -0.000000000128 -344.072113159634 -0.000000000009 -344.072113159636 -0.000000000003 -344.072113160 10 3.424048506750e+02 -1.335140109003e+03 3.833627142401e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 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 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 -18.814124 -18.769367 -10.037938 -9.987935 -9.929299 -9.920454 -9.913856 -1.014384 -0.937310 -0.732720 -0.689716 -0.646232 -0.526976 -0.495825 -0.454253 -0.446712 -0.431969 -0.403829 -0.394434 -0.367752 -0.336819 -0.321144 -0.270751 -0.263237 -0.248430 -0.233497 -0.052782 -0.032998 -0.001575 0.079097 0.089455 0.092389 0.111634 0.130259 0.160080 0.165011 0.165743 0.186281 0.190414 0.211347 0.225029 0.233099 0.258841 0.258949 0.262341 0.286940 0.304380 0.337189 0.371564 0.388984 0.431264 0.437173 0.461150 0.498441 0.560166 0.580050 0.652395 0.683050 0.715833 0.816281 0.816950 0.827984 0.855647 0.884064 0.895933 0.950890 1.014684 1.033129 1.073594 1.091920 1.201180 1.270213 1.305583 1.619444 1.678272 22.335466 22.362271 22.575787 22.601758 22.739315 41.486781 41.509402 29.116037 29.117246 15.958320 15.959290 15.952106 15.956251 15.954908 2.482974 2.815615 1.682304 1.617020 1.708848 1.875520 1.332122 1.365856 1.179711 1.861535 1.072592 1.924341 1.255656 1.542052 2.283277 2.219908 1.311008 1.297949 2.359979 2.264246 1.698705 1.324535 1.767210 1.442674 1.348409 1.308975 1.338730 1.437117 1.359286 1.147903 1.825517 1.616815 1.797382 1.061473 1.094085 1.561254 1.201881 1.277119 1.385526 1.210989 1.573037 2.571065 1.558621 1.748322 2.475514 1.320681 3.212201 1.654487 2.436809 2.352294 2.692806 2.318685 2.869566 2.999145 2.770703 2.971142 2.888960 3.261428 3.029376 2.835314 2.512648 2.583060 2.708342 2.844804 2.734908 3.452077 5.117333 5.172315 57.381273 57.400574 57.376863 57.386535 57.439562 105.848917 105.846128 3.424048506750D+02 PT292S Sat Jun 3 12:42:26 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.211374 -0.227254 -0.350646 0.267963 -0.755080 0.192013 -0.448517 0.255535 0.255506 0.249104 0.249128 0.244771 0.278851 0.00000 -9.92045 -9.91386 -1.01438 -0.93731 -0.73272 -0.68972 -0.64623 -0.52698 -0.49582 -0.45425 -0.44671 -0.43197 -0.40383 -0.39443 -0.36775 -0.33682 -0.32114 -0.27075 -0.26324 -0.24843 -0.23350 -0.05278 -0.03300 -0.00157 0.07910 0.08945 0.09239 0.11163 0.13026 0.16008 0.16501 0.16574 0.18628 0.19041 0.21135 0.22503 0.23310 0.25884 0.25895 0.26234 0.28694 0.30438 0.33719 0.37156 0.38898 0.43126 0.43717 0.46115 0.49844 0.56017 0.58005 0.65240 0.68305 0.71583 0.81628 0.81695 0.82798 0.85565 0.88406 0.89593 0.95089 1.01468 1.03313 1.07359 1.09192 1.20118 1.27021 1.30558 1.61944 1.67827 22.33547 22.36227 22.57579 22.60176 22.73931 41.48678 41.50940 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 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1.08102 -2.55133 -0.34764 0.18958 -0.00123 -0.08746 -1.04030 -1.39790 -0.65150 0.28696 -0.72750 1.20632 -1.14342 -0.14703 0.00187 -0.00206 0.03138 0.31266 1.08755 -3.33328 -0.06613 -0.27214 -0.12596 0.05352 0.12700 0.02159 -0.12992 -0.01435 -0.00390 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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13249 0.85919 0.95954 0.89512 0.97930 1.15147 1.26286 0.16779 0.37580 0.46949 1.13255 0.85916 0.97764 0.85774 1.29303 1.07169 1.00906 0.43898 0.22331 0.38398 1.17436 0.81425 0.74766 0.64503 0.78633 0.82696 1.00157 0.05199 0.09009 0.20567 1.17471 0.81405 0.81570 0.22120 0.81204 0.89590 0.71115 0.05398 0.04301 0.16704 1.17417 0.81433 0.72736 0.71479 0.91289 0.89360 0.94029 0.18564 0.16751 0.21298 1.17453 0.81399 0.76043 0.26734 0.92490 0.82646 0.79078 -0.05622 0.13720 0.16716 1.17456 0.81411 0.74485 0.55302 0.94789 0.78858 0.80637 0.15388 0.21874 0.24322 0.50524 0.23533 0.50524 0.23528 0.50252 0.24519 0.50256 0.24538 0.50511 0.24812 0.49756 0.22421 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.253059 -0.247131 -0.343922 0.291223 -0.743557 0.193412 -0.445220 0.259426 0.259479 0.252284 0.252059 0.246775 0.278233 0.00000 -2.63822334e-01 -5.20491390e-01 3.10724051e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6706 -1.3230 0.0079 1.4832 -34.7563 -42.6658 -40.4256 -5.6028 -0.0264 -0.0012 4.5262 -3.3832 -1.1430 -5.6028 -0.0264 -0.0012 -34.2166 0.3118 0.0096 -5.9322 -25.9350 0.1113 3.2488 2.3402 -0.0013 0.0099 -868.9212 -203.6418 -51.3758 52.3636 -0.7964 4.7490 -0.0072 -0.2988 -0.0165 -221.1781 -202.3400 -37.3560 -0.0888 -0.1137 1.8051 0 -344.0721132 3.263E-9 3.284E-4 3.3651515,-2.5153496,-0.8498019,-4.1655547,-0.0196253,-0.0008664 C01 [X(C5H6O2)] -0.2638223 -0.5204914 0.0031072 @ -0.000040022 0.000693871 0.000218903 0.000230522 0.000403494 0.000302152 0.000835719 -0.000795269 -0.000099187 -0.000816495 -0.000390945 -0.000850862 -0.000112511 -0.000336830 0.000275298 0.000135717 0.000078937 0.000094400 -0.000214327 -0.000101287 0.000171637 -0.000016992 0.000079545 0.000110776 0.000073074 0.000101703 -0.000114073 -0.000100125 0.000103044 -0.000026901 -0.000017629 0.000003965 0.000035274 0.000141053 0.000203643 0.000022700 -0.000097983 -0.000043872 -0.000140116 92.0523 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000069388 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 92.0523 0 1 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20111.inp" -scrdir="/scratch/" chk=000069388-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 000069388 1 2 3 4 5 6 7 8 9 10 11 12 13 16 16 12 12 12 12 12 1 1 1 1 1 1 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 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 (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| 0.000856 0.000330 0.006022 0.002748 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.966297e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 265.3004252699 82 192 82 26 26 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; 0.000000 2.331950 0.000000 1.503398 2.719106 0.000000 1.406269 1.250675 2.445838 0.000000 2.394095 2.476969 3.777586 1.511896 0.000000 2.405323 4.157762 1.461682 3.687336 4.793015 0.000000 3.497157 5.384792 2.692460 4.847568 5.827421 1.231497 0.000000 2.130012 2.655399 1.105278 2.694765 4.091109 2.134277 3.258111 0.000000 2.130075 2.653170 1.105266 2.694789 4.089019 2.133851 3.258307 1.786612 0.000000 2.654934 3.183817 4.074464 2.157102 1.103564 4.904497 5.834983 4.637600 4.280127 0.000000 2.659102 3.184505 4.079322 2.156785 1.103563 4.911129 5.842035 4.285946 4.640055 1.776746 0.000000 3.339161 2.638343 4.585306 2.147896 1.098947 5.738118 6.827542 4.765654 4.761933 1.802115 1.802064 0.000000 4.506168 6.456477 3.767272 5.881387 6.779784 2.306375 1.074913 4.288006 4.290630 6.721999 6.727866 7.808999 0.000000 C5H6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:7,5,6,3,4,2,1/CRV:1.2,3.2,5.3,6.1/rA:13OO1CC3CC2C2HHHHHH/rB:;s1;s1s2;s4;s3;s6;s3;s3;s5;s5;s5;s7;/rC:;;;;;;;;;;;;; 7.7685963 1.2761737 1.1115381 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= 1485 NPrTT= 7668 LenC2= 1431 LenP2D= 5399. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.01D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 81 81 81 81 81 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.908086854234 -343.841530915291 0.066555938942 -344.001227321038 -0.159696405746 -343.981321999288 0.019905321750 -344.052894405965 -0.071572406678 -344.071098730355 -0.018204324390 -344.071824535557 -0.000725805202 -344.072098968661 -0.000274433104 -344.072105677254 -0.000006708593 -344.072111381211 -0.000005703958 -344.072111265608 0.000000115604 -344.072111416841 -0.000000151233 -344.072111419487 -0.000000002646 -344.072111421254 -0.000000001767 -344.072111421610 -0.000000000357 -344.072111421633 -0.000000000023 -344.072111421639 -0.000000000006 -344.072111422 17 3.424048544527e+02 -1.335140091749e+03 3.833627006043e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734854. IVT= 40032 IEndB= 40032 NGot= 4160749568 MDV= 4154917631 LenX= 4154917631 LenY= 4154910466 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= 3403 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= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 4160749352 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6711920. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.47D-15 2.38D-09 XBig12= 1.29D+02 5.49D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 6.32D+01 2.36D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 6.74D-01 1.66D-01. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 2.07D-04 3.27D-03. 23 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 2.26D-08 2.57D-05. 2 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 9.58D-12 5.93D-07. 1 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 1.95D-15 8.41D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 182 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.934 8.505 51.265 0.005 -0.009 34.254 147.715 35.995 98.978 0.017 -0.064 49.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT118.800S Sat Jun 3 12:42:43 2017 -18.81412 -18.76937 -10.03794 -9.98793 -9.92930 -9.92045 -9.91386 -1.01438 -0.93731 -0.73272 -0.68972 -0.64623 -0.52698 -0.49582 -0.45425 -0.44671 -0.43197 -0.40383 -0.39443 -0.36775 -0.33682 -0.32114 -0.27075 -0.26324 -0.24843 -0.23350 -0.05278 -0.03300 -0.00157 0.07910 0.08945 0.09239 0.11163 0.13026 0.16008 0.16501 0.16574 0.18628 0.19041 0.21135 0.22503 0.23309 0.25884 0.25895 0.26234 0.28694 0.30438 0.33719 0.37156 0.38898 0.43127 0.43718 0.46116 0.49844 0.56017 0.58005 0.65239 0.68305 0.71585 0.81628 0.81695 0.82798 0.85564 0.88406 0.89593 0.95089 1.01468 1.03313 1.07359 1.09192 1.20118 1.27021 1.30560 1.61945 1.67828 22.33547 22.36227 22.57579 22.60176 22.73932 41.48678 41.50940 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C H H H H H H -0.253050 -0.247132 -0.343935 0.291230 -0.743580 0.193432 -0.445230 0.259426 0.259479 0.252288 0.252063 0.246780 0.278229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O C C C C C -0.253050 -0.247132 0.174970 0.291230 0.007551 0.193432 -0.167001 0.00000 -2.46275332e-01 -5.29018772e-01 3.27794282e-03 8.89342339e+01 8.50462315e+00 5.12647058e+01 5.38759139e-03 -9.44479245e-03 3.42544491e+01 -52.7062 -13.4614 -5.8609 -0.0011 -0.0008 -0.0007 2.7699 23.5697 121.0670 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 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 -52.5677 23.2676 121.0666 168.3911 245.3152 308.6034 359.2689 493.1973 564.3285 596.3728 637.5022 679.8080 836.1141 896.8766 967.4705 988.0083 1000.6636 1042.6500 1190.7262 1197.3275 1337.9770 1382.8409 1452.7714 1453.1167 1455.0477 1654.7660 2158.5136 3004.6513 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