Gaussian 09 GINC-KIMIK2030 CBGUSER 000136142 EM64L-G09RevD.01 10-Jul-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:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6338.inp" -scrdir="/scratch/" chk=000136142.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 000136142 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 R13 1 1 2 2 3 3 4 4 4 5 5 6 7 3 6 3 7 8 9 5 6 10 7 11 12 13 1.4259 1.364 1.426 1.364 1.0955 1.1004 1.4413 1.3394 1.088 1.3393 1.0879 1.0831 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 8 5 5 6 4 4 7 1 1 4 2 2 5 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 6 7 2 8 9 8 9 9 6 10 10 7 11 11 4 12 12 5 13 13 115.0258 115.0242 116.5776 105.8021 111.1695 105.7856 111.1613 105.4295 127.147 114.8018 117.7679 127.1565 114.7998 117.7631 129.2061 109.3414 121.4281 129.2131 109.3372 121.4249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 3 3 7 7 7 3 3 6 6 10 10 5 5 10 10 4 4 11 11 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 3 3 3 6 6 3 3 3 7 7 5 5 5 5 6 6 6 6 7 7 7 7 2 8 9 4 12 1 8 9 5 13 7 11 7 11 1 12 1 12 2 13 2 13 74.4342 -168.3262 -54.3653 -26.1427 155.6662 -74.4114 168.34 54.3922 26.1268 -155.6932 0.0442 -173.6857 173.7441 0.0142 -6.4145 171.5853 -179.9505 -1.9507 6.3671 -171.6203 179.9341 1.9467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 65 100 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= 1470 LenP2D= 5779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.39D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01844 0.01928 0.02182 0.02299 0.02332 0.02701 0.02705 0.02794 0.08649 0.10421 0.12527 0.13124 0.15656 0.15984 0.16000 0.16185 0.18227 0.20407 0.22014 0.22919 0.31311 0.33998 0.34573 0.35052 0.35181 0.35622 0.35790 0.40450 0.42298 0.49207 0.50548 0.56225 0.56283 RFO step: Lambda=-3.83380408D-06. 1 2 3 0.00223141 0.00000613 0.00000000 0.00000498 0.00000238 0.00000238 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 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 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2.76036 2.65509 2.76042 2.65506 2.07263 2.09054 2.76612 2.58861 2.07164 2.58862 2.07164 2.06612 2.06612 2.04131 2.04131 2.01382 1.83562 1.89908 1.83557 1.89904 1.98237 2.24783 2.02564 2.00871 2.24785 2.02564 2.00870 2.20673 1.93180 2.14466 2.20678 1.93178 2.14463 1.29419 -2.97504 -0.84534 -0.49715 2.64664 -1.29402 2.97519 0.84554 0.49689 -2.64688 0.00005 -3.09078 3.09090 0.00008 -0.07854 3.06060 3.11338 -0.03067 0.07860 -3.06056 -3.11335 0.03068 0.00060 -0.00001 0.00059 -0.00001 -0.00003 -0.00012 -0.00004 -0.00050 -0.00010 -0.00050 -0.00010 0.00001 0.00001 -0.00030 -0.00030 -0.00020 0.00002 0.00021 0.00002 0.00021 -0.00030 0.00009 -0.00005 -0.00004 0.00009 -0.00005 -0.00004 0.00011 -0.00003 -0.00007 0.00010 -0.00003 -0.00007 0.00021 0.00014 -0.00009 -0.00005 -0.00008 -0.00021 -0.00014 0.00009 0.00005 0.00008 0.00000 0.00004 -0.00004 0.00000 -0.00008 -0.00005 -0.00004 -0.00001 0.00008 0.00005 0.00004 0.00001 0.00048 0.00032 0.00048 0.00032 -0.00007 -0.00031 -0.00057 -0.00013 0.00002 -0.00013 0.00002 -0.00009 -0.00008 -0.00045 -0.00045 -0.00021 0.00005 -0.00042 0.00005 -0.00042 0.00105 0.00021 0.00002 -0.00023 0.00021 0.00002 -0.00023 -0.00007 -0.00014 0.00021 -0.00007 -0.00013 0.00021 0.00069 0.00067 0.00172 -0.00081 -0.00059 -0.00069 -0.00068 -0.00172 0.00081 0.00059 -0.00001 -0.00030 0.00028 -0.00001 0.00073 0.00049 0.00044 0.00019 -0.00072 -0.00048 -0.00043 -0.00019 0.00146 0.00006 0.00144 0.00006 -0.00011 -0.00025 0.00019 -0.00070 -0.00025 -0.00071 -0.00026 0.00007 0.00007 -0.00217 -0.00217 -0.00167 -0.00004 0.00198 -0.00002 0.00199 -0.00262 0.00015 -0.00007 -0.00009 0.00014 -0.00007 -0.00009 -0.00020 0.00023 -0.00003 -0.00022 0.00024 -0.00002 0.00463 0.00370 0.00164 -0.00021 -0.00150 -0.00467 -0.00374 -0.00169 0.00029 0.00156 0.00000 0.00041 -0.00043 -0.00002 -0.00177 -0.00034 -0.00135 0.00009 0.00174 0.00031 0.00134 -0.00009 0.00193 0.00037 0.00191 0.00038 -0.00018 -0.00057 -0.00037 -0.00083 -0.00023 -0.00083 -0.00023 -0.00001 -0.00001 -0.00263 -0.00263 -0.00189 0.00001 0.00156 0.00003 0.00158 -0.00157 0.00036 -0.00005 -0.00032 0.00035 -0.00004 -0.00031 -0.00028 0.00010 0.00018 -0.00029 0.00011 0.00019 0.00531 0.00437 0.00336 -0.00101 -0.00208 -0.00537 -0.00441 -0.00342 0.00109 0.00215 -0.00001 0.00011 -0.00014 -0.00003 -0.00104 0.00015 -0.00091 0.00028 0.00101 -0.00017 0.00090 -0.00028 2.76229 2.65546 2.76233 2.65544 2.07245 2.08998 2.76575 2.58778 2.07140 2.58779 2.07140 2.06610 2.06610 2.03868 2.03868 2.01193 1.83563 1.90064 1.83560 1.90062 1.98081 2.24819 2.02560 2.00840 2.24820 2.02560 2.00838 2.20645 1.93190 2.14484 2.20648 1.93189 2.14481 1.29950 -2.97067 -0.84198 -0.49816 2.64456 -1.29938 2.97078 0.84212 0.49799 -2.64473 0.00004 -3.09067 3.09076 0.00005 -0.07958 3.06075 3.11247 -0.03039 0.07962 -3.06073 -3.11244 0.03040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000600 0.000185 0.008137 0.002235 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.903340e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 4 4 4 5 5 6 7 3 6 3 7 8 9 5 6 10 7 11 12 13 1.4607 1.405 1.4607 1.405 1.0968 1.1063 1.4638 1.3698 1.0963 1.3698 1.0963 1.0933 1.0933 -DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 3 3 1 1 1 2 2 8 5 5 6 4 4 7 1 1 4 2 2 5 1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 6 7 2 8 9 8 9 9 6 10 10 7 11 11 4 12 12 5 13 13 116.9582 116.9583 115.3832 105.173 108.8092 105.1706 108.8069 113.5817 128.7913 116.0609 115.0908 128.7923 116.0607 115.0899 126.4361 110.6839 122.8798 126.439 110.6828 122.8781 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 6 6 6 3 3 7 7 7 3 3 6 6 10 10 5 5 10 10 4 4 11 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 3 3 3 6 6 3 3 3 7 7 5 5 5 5 6 6 6 6 7 7 7 2 8 9 4 12 1 8 9 5 13 7 11 7 11 1 12 1 12 2 13 2 74.1517 -170.4574 -48.4345 -28.4846 151.6415 -74.1417 170.466 48.4457 28.4699 -151.6552 0.0027 -177.0885 177.0958 0.0046 -4.5 175.3595 178.3834 -1.757 4.5035 -175.3571 -178.3817 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.426200 0.000000 1.425930 1.426046 0.000000 2.442145 3.075961 2.873455 0.000000 3.075771 2.442144 2.873519 1.441300 0.000000 1.364013 3.046781 2.353587 1.339369 2.490519 0.000000 3.046599 1.364043 2.353690 2.490525 1.339260 3.059000 0.000000 2.020934 2.020819 1.095502 3.937801 3.937794 3.238255 3.238215 0.000000 2.092232 2.092233 1.100396 2.927388 2.927626 2.619983 2.620136 1.747124 0.000000 3.378548 4.138422 3.936391 1.087967 2.139295 2.082154 3.396476 4.990386 3.884818 0.000000 4.138164 3.378432 3.936442 2.139220 1.087903 3.396412 2.081952 4.990351 3.885152 2.354000 0.000000 2.003034 4.077448 3.244989 2.116543 3.460086 1.083072 4.132244 3.968501 3.467858 2.411508 4.248759 0.000000 4.077312 2.003052 3.245197 3.460123 2.116460 4.132289 1.083128 3.968527 3.468157 4.248838 2.411265 5.198600 0.000000 3.9441115 3.6430093 1.9928029 -9.90348 -9.90325 -1.02915 -0.98044 -0.74689 -0.67408 -0.66657 -0.54655 -0.53583 -0.48988 -0.47564 -0.42202 -0.41165 -0.38560 -0.34711 -0.34437 -0.32892 -0.30415 -0.27854 -0.25790 -0.17862 -0.04970 0.04797 0.07268 0.09089 0.11083 0.12073 0.13884 0.13974 0.15372 0.17133 0.17528 0.19706 0.25247 0.26556 0.26905 0.28458 0.29895 0.30974 0.33315 0.33708 0.34978 0.36734 0.39640 0.40566 0.42453 0.45713 0.51177 0.52370 0.55064 0.60569 0.67148 0.70358 0.72253 0.81913 0.86820 0.88014 0.88392 0.90847 0.92800 0.98022 1.04213 1.06543 1.07467 1.14725 1.18914 1.25352 1.36952 1.67686 1.74335 22.31425 22.45513 22.51000 22.63617 22.71295 41.49191 41.52497 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 -18.80682 -18.80680 -10.00647 -9.95115 -9.95113 -9.90348 -9.90325 -1.02915 -0.98044 -0.74689 -0.67408 -0.66657 -0.54655 -0.53583 -0.48988 -0.47564 -0.42202 -0.41165 -0.38560 -0.34711 -0.34437 -0.32892 -0.30415 -0.27854 -0.25790 -0.17862 -0.04970 0.04797 0.07268 0.09089 0.11083 0.12073 0.13884 0.13974 0.15372 0.17133 0.17528 0.19706 0.25247 0.26556 0.26905 0.28458 0.29895 0.30974 0.33315 0.33708 0.34978 0.36734 0.39640 0.40566 0.42453 0.45713 0.51177 0.52370 0.55064 0.60569 0.67148 0.70358 0.72253 0.81913 0.86820 0.88014 0.88392 0.90847 0.92800 0.98022 1.04213 1.06543 1.07467 1.14725 1.18914 1.25352 1.36952 1.67686 1.74335 22.31425 22.45513 22.51000 22.63617 22.71295 41.49191 41.52497 0.58051 -0.00498 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.08482 0.09151 0.01172 0.02364 -0.02619 0.00513 -0.02971 0.01889 0.00044 0.00539 0.00410 -0.02621 0.01996 0.01411 0.01557 0.02633 0.01721 -0.00351 0.00763 -0.00109 0.02597 0.04119 -0.04011 0.00301 0.02428 0.00501 -0.00134 0.00018 -0.01220 -0.01150 -0.01714 -0.00230 -0.00954 -0.00715 0.00039 0.00311 0.01101 0.00307 -0.01259 0.01404 0.00005 0.01733 -0.00942 0.00065 0.01345 0.00375 -0.01646 0.00705 0.01125 -0.00421 0.00686 -0.01502 0.00628 -0.00165 0.00346 0.00532 0.00119 -0.01412 -0.01695 -0.00590 0.00810 0.01129 -0.01111 -0.01976 -0.00032 -0.03061 -0.10164 0.10377 0.00021 -0.00103 0.00031 0.00054 -0.00102 -1.22421 -1.22342 0.45924 -0.00395 0.00000 -0.00003 -0.00003 0.00000 0.00002 -0.11267 0.12169 0.01574 0.03169 -0.03523 0.00682 -0.04009 0.02532 0.00078 0.00718 0.00552 -0.03535 0.02685 0.01883 0.02089 0.03533 0.02324 -0.00478 0.01019 -0.00147 0.03466 0.05526 -0.05347 0.00344 0.03277 0.00656 -0.00266 -0.00011 -0.01657 -0.01544 -0.02289 -0.00392 -0.01216 -0.01017 0.00127 0.00402 0.01562 0.00428 -0.01790 0.02089 0.00007 0.02506 -0.01584 0.00085 0.01763 0.00443 -0.02284 0.00881 0.01426 -0.00591 0.00871 -0.02100 0.00762 -0.00210 0.00551 0.00655 0.00263 -0.02202 -0.02747 -0.00968 0.01273 0.01845 -0.01752 -0.03170 -0.00049 -0.05011 -0.17059 0.17620 0.00020 0.00035 0.00015 0.00006 0.00032 1.33501 1.33554 0.00905 0.00002 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-0.02871 0.17728 -0.34636 -0.83024 -0.80103 -0.38661 0.02052 0.20241 -0.50541 -0.15387 0.31758 1.30615 0.21156 -0.97567 -0.36108 0.01567 -0.06741 -0.84357 1.78002 0.82340 -0.28606 0.88354 0.08415 0.89128 -0.48936 -0.22997 2.67585 1.92032 -0.77074 0.15771 -0.01723 -0.19944 -0.57187 -0.24785 -1.02101 1.49012 -1.07554 -0.03361 -1.09336 0.57727 0.22926 -2.24988 -0.95558 -2.27527 -1.41418 1.50663 -0.98894 -0.11227 -0.10025 -0.13837 -0.05663 -0.00593 -0.09483 -0.08521 0.00002 -0.00024 -0.00021 -0.00001 -0.00044 -0.00031 -0.00021 0.01354 0.01838 0.04226 -0.03143 0.07498 -0.04133 -0.10087 -0.08959 0.03585 0.17871 0.04715 0.06288 0.01612 0.02488 0.16827 -0.00159 -0.08515 0.00987 0.02734 0.00418 -0.00169 -0.00913 -0.01466 -0.02231 -0.08105 0.06966 -0.01280 0.06298 0.00568 0.03210 -0.00841 0.02706 -0.12776 0.02991 -0.05787 -0.00338 0.03333 0.01987 -0.00461 0.09177 0.05491 -0.12083 -0.08778 -0.01580 -0.10750 -0.02823 -0.02962 -0.10899 0.12489 0.06653 0.09779 0.03835 -0.02933 -0.08226 -0.03340 0.17566 0.15511 0.04059 0.20781 0.49647 -0.25300 0.11931 -0.90866 0.34198 0.78592 -0.54245 0.33870 0.19658 0.03018 0.00446 -0.01495 0.00847 0.00406 -0.01289 0.01061 -0.00017 0.00190 0.00276 -0.00173 0.00256 0.00071 0.00135 -0.00831 -0.02501 0.01084 -0.00763 0.01891 0.00149 -0.01168 -0.03544 0.01836 0.10078 0.01775 0.05099 0.03362 -0.01957 0.13667 0.00399 -0.12156 0.01344 0.04616 -0.01426 0.07152 -0.02913 -0.17734 -0.34695 -0.83073 0.79911 -0.39042 -0.02099 0.20252 0.50515 -0.15318 0.31634 -1.30569 0.20853 -0.97715 -0.36046 -0.01431 0.06825 0.84617 1.77879 0.82121 -0.28497 -0.88436 -0.08177 0.89160 -0.48983 0.23214 -2.67421 1.92087 0.77417 0.15514 0.01823 -0.20015 -0.56861 0.24910 -1.01960 -1.49237 1.07727 -0.03295 -1.09248 0.57848 -0.22642 2.25017 -0.95421 -2.27321 1.41691 -1.50698 -0.98864 -0.11229 -0.10028 0.13846 -0.05666 0.00594 0.09477 -0.08530 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 1.13230 0.85937 0.95106 0.86698 1.13186 1.08601 1.24012 0.26441 0.24179 0.42157 1.13230 0.85937 0.95107 0.86702 1.13184 1.08590 1.24017 0.26449 0.24173 0.42165 1.17440 0.81424 0.76355 0.58726 0.69134 0.98499 0.89265 0.06201 0.19704 0.12498 1.17430 0.81426 0.75028 0.43107 0.90412 0.93302 0.82193 0.00857 0.11135 0.26850 1.17430 0.81426 0.75028 0.43095 0.90414 0.93308 0.82195 0.00851 0.11135 0.26848 1.17438 0.81414 0.76947 0.41062 0.97164 0.78296 0.82787 0.14383 0.02094 0.22032 1.17438 0.81414 0.76946 0.41062 0.97168 0.78292 0.82788 0.14386 0.02089 0.22033 0.51937 0.23073 0.51381 0.25228 0.51515 0.26589 0.51517 0.26584 0.52078 0.24484 0.52076 0.24488 -0.0007 0.9787 -1.4927 1.7849 -39.4512 -37.5853 -43.1494 0.0008 0.0009 2.4347 0.6108 2.4767 -3.0874 0.0008 0.0009 2.4347 -0.0033 -0.1634 1.8493 0.0034 9.7120 2.7593 0.0024 -5.4073 -3.5036 0.0020 -334.5707 -312.9770 -62.1792 0.0143 -0.0011 -0.0086 -1.2150 -0.0040 -0.7742 -129.2572 -79.4602 -75.6387 1.3740 0.0064 0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.469175 0.000000 1.460717 1.460750 0.000000 2.477231 3.122704 2.947259 0.000000 3.122627 2.477256 2.947264 1.463769 0.000000 1.405011 3.134752 2.443063 1.369832 2.555664 0.000000 3.134663 1.404999 2.443081 2.555680 1.369838 3.180152 0.000000 2.043354 2.043350 1.096791 4.004955 4.004952 3.315194 3.315192 0.000000 2.097508 2.097507 1.106267 2.918780 2.918810 2.636012 2.636071 1.843255 0.000000 3.410498 4.198155 4.007810 1.096263 2.180450 2.086105 3.474205 5.057071 3.864620 0.000000 4.198082 3.410502 4.007829 2.180449 1.096263 3.474191 2.086100 5.057079 3.864693 2.427000 0.000000 2.062676 4.179268 3.332339 2.167480 3.539754 1.093341 4.267418 4.047688 3.479812 2.429582 4.346089 0.000000 4.179182 2.062651 3.332395 3.539753 2.167468 4.267410 1.093341 4.047726 3.479935 4.346081 2.429544 5.350507 0.000000 3.8080389 3.4545849 1.9013512 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= 82 82 82 82 82 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 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= 1466 LenP2D= 5753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.71D-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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -343.983967566226 -344.006947052661 -0.022979486435 -344.063606115894 -0.056659063233 -344.070943394244 -0.007337278350 -344.078444041206 -0.007500646962 -344.078773185389 -0.000329144183 -344.078780134522 -0.000006949133 -344.078780840337 -0.000000705815 -344.078840480212 -0.000059639875 -344.078840492813 -0.000000012600 -344.078840524034 -0.000000031221 -344.078840559728 -0.000000035694 -344.078840560060 -0.000000000333 -344.078840560093 -0.000000000033 -344.078840560095 -0.000000000003 -344.078840560099 -0.000000000004 -344.078840560 16 3.430706171647e+02 -1.401600620664e+03 4.160469047535e+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. -2.69505138e-04 3.85044743e-01 -5.87258213e-01 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 0.001888685 -0.016601515 0.005668160 -0.001902187 -0.016577182 0.005635370 0.000056472 -0.037959204 -0.018670715 0.008765278 0.017907916 -0.002293514 -0.008858051 0.017970770 -0.002360857 -0.038622229 0.008837805 0.005910207 0.038720416 0.008725734 0.005965616 -0.000013547 -0.003614727 0.006397364 -0.000008723 0.012202336 -0.002144349 -0.006220655 0.001853958 -0.001263728 0.006235258 0.001899614 -0.001273146 -0.008243934 0.002678502 -0.000787605 0.008203217 0.002675992 -0.000782804 0.038720416 0.013284478 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -344.088722137691 -344.088803477278 -0.000081339587 -344.088789818247 0.000013659030 -344.088829635151 -0.000039816904 -344.088830516934 -0.000000881783 -344.088877626181 -0.000047109246 -344.088877700380 -0.000000074199 -344.088877695088 0.000000005292 -344.088877720470 -0.000000025382 -344.088877723609 -0.000000003139 -344.088877723708 -0.000000000099 -344.088877723713 -0.000000000005 -344.088877723716 -0.000000000003 -344.088877724 13 3.424966791825e+02 -1.388499267787e+03 4.099516519182e+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. (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 -18.802702 -18.802700 -10.010002 -9.958448 -9.958430 -9.912583 -9.912403 -1.001033 -0.955174 -0.736919 -0.662060 -0.661552 -0.532611 -0.532596 -0.481125 -0.462417 -0.421157 -0.411274 -0.381821 -0.337821 -0.334419 -0.334317 -0.304540 -0.269489 -0.253048 -0.181199 -0.058613 0.034366 0.059625 0.074252 0.107292 0.109536 0.130429 0.131978 0.142697 0.165184 0.170405 0.187433 0.251380 0.255648 0.261179 0.284485 0.297490 0.302288 0.323529 0.332274 0.339667 0.357864 0.378748 0.381889 0.421059 0.459782 0.483984 0.509804 0.539192 0.609028 0.636901 0.706087 0.721782 0.815650 0.860994 0.875421 0.882270 0.901209 0.920378 0.983326 1.031685 1.081043 1.085809 1.137341 1.176939 1.232972 1.358428 1.646381 1.739451 22.308490 22.443142 22.501193 22.616773 22.683204 41.481540 41.523548 29.116120 29.116539 15.960672 15.956418 15.958478 15.957591 15.955764 2.441694 2.706740 1.649394 1.798698 1.781656 1.836306 1.571108 1.151658 1.430326 1.370551 1.259374 1.644188 1.403404 1.755098 1.870574 1.866416 2.259658 1.717032 1.712884 1.591442 1.775949 2.403660 2.038862 1.869765 1.321598 1.289819 1.456775 1.298663 2.075292 1.293249 1.357840 1.358569 1.219045 1.159926 1.480981 1.593234 1.882927 1.666795 1.445773 1.559217 1.685634 1.676754 2.273312 1.548086 2.007292 2.682656 2.189908 2.046186 1.516695 2.932035 2.703483 2.672115 2.774019 2.926996 2.849244 2.864602 2.955981 2.876082 2.735543 2.806184 3.032561 2.672311 2.597027 2.706832 2.660029 2.957586 5.096513 5.219805 57.401247 57.392835 57.391825 57.404838 57.387527 105.845947 105.848215 3.424966791825D+02 PT161S 2017-07-10T21:27:47.000+02:00 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 -0.195494 -0.195551 -0.292449 -0.217392 -0.217305 -0.136160 -0.136163 0.249903 0.233911 0.218965 0.218990 0.234384 0.234359 0.00000 -9.91258 -9.91240 -1.00103 -0.95517 -0.73692 -0.66206 -0.66155 -0.53261 -0.53260 -0.48113 -0.46242 -0.42116 -0.41127 -0.38182 -0.33782 -0.33442 -0.33432 -0.30454 -0.26949 -0.25305 -0.18120 -0.05861 0.03437 0.05963 0.07425 0.10729 0.10954 0.13043 0.13198 0.14270 0.16518 0.17040 0.18743 0.25138 0.25565 0.26118 0.28449 0.29749 0.30229 0.32353 0.33227 0.33967 0.35786 0.37875 0.38189 0.42106 0.45978 0.48398 0.50980 0.53919 0.60903 0.63690 0.70609 0.72178 0.81565 0.86099 0.87542 0.88227 0.90121 0.92038 0.98333 1.03169 1.08104 1.08581 1.13734 1.17694 1.23297 1.35843 1.64638 1.73945 22.30849 22.44314 22.50119 22.61677 22.68320 41.48154 41.52355 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 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0.90064 0.19303 -0.11746 -0.21797 -0.76822 0.95431 -0.46669 -1.38720 1.17885 0.03461 -1.14451 -0.33082 0.22293 -2.15348 -1.03249 -2.19430 1.38734 1.48483 -0.98705 -0.11512 -0.09393 0.13638 -0.04718 0.01230 0.09107 -0.08774 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 1.13237 0.85934 0.95188 0.88349 1.12100 1.07181 1.23176 0.27972 0.26272 0.43362 1.13237 0.85934 0.95189 0.88349 1.12106 1.07173 1.23177 0.27980 0.26264 0.43363 1.17455 0.81420 0.76988 0.59495 0.67453 0.96903 0.87428 0.06170 0.18883 0.12743 1.17436 0.81429 0.75112 0.45496 0.89208 0.92370 0.81038 -0.00215 0.10112 0.27513 1.17436 0.81429 0.75112 0.45496 0.89206 0.92371 0.81039 -0.00219 0.10116 0.27514 1.17449 0.81415 0.76984 0.45416 0.95702 0.75949 0.81642 0.13292 0.02539 0.23122 1.17449 0.81415 0.76985 0.45415 0.95707 0.75945 0.81641 0.13295 0.02536 0.23121 0.51608 0.23846 0.51162 0.25748 0.51171 0.27860 0.51171 0.27860 0.51411 0.25125 0.51412 0.25125 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 -0.227708 -0.227707 -0.249374 -0.194998 -0.195014 -0.135100 -0.135094 0.245454 0.230899 0.209687 0.209684 0.234635 0.234634 0.00000 -1.03823479e-04 4.36953369e-01 -6.73899309e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 1.1106 -1.7129 2.0414 -38.7198 -37.4978 -43.6096 0.0000 0.0005 2.1915 1.2226 2.4446 -3.6672 0.0000 0.0005 2.1915 -0.0023 -1.3380 0.6892 0.0047 11.4464 1.7016 0.0025 -5.0587 -3.8746 0.0013 -344.3252 -322.0764 -62.9454 0.0116 0.0000 -0.0104 -3.8314 -0.0046 -3.1105 -134.9327 -84.0272 -78.7856 0.2382 0.0008 -0.0001 0 -344.0888777 4.58E-9 2.983E-4 0.9089887,1.8175156,-2.7265043,0.0000101,0.000401,1.6293089 C01 [X(C5H6O2)] -0.0001038 0.4369534 -0.6738993 @ -0.000500678 -0.000019343 0.000679568 0.000491225 -0.000021136 0.000679857 0.000008681 0.000364718 -0.000816360 -0.000341037 -0.000291646 0.000008534 0.000342701 -0.000292531 0.000012191 0.000412276 0.000359743 -0.000133598 -0.000411797 0.000362924 -0.000136297 -0.000000643 0.000013765 -0.000265522 -0.000000887 -0.000347096 0.000003399 0.000051095 -0.000086345 -0.000007084 -0.000051601 -0.000086799 -0.000007409 -0.000005266 0.000021839 -0.000008131 0.000005930 0.000021907 -0.000009147 92.0523 AuxInfo=1/0/N:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000136142 EM64L-G09RevD.01 10-Jul-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:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6655.inp" -scrdir="/scratch/" chk=000136142-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000136142 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| 0.000820 0.000299 0.015834 0.004644 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.801421e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 291.9620554166 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:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.469176 0.000000 1.460717 1.460750 0.000000 2.477230 3.122704 2.947259 0.000000 3.122627 2.477256 2.947264 1.463770 0.000000 1.405011 3.134753 2.443063 1.369832 2.555664 0.000000 3.134664 1.404998 2.443080 2.555681 1.369839 3.180153 0.000000 2.043354 2.043350 1.096791 4.004954 4.004951 3.315193 3.315191 0.000000 2.097509 2.097507 1.106267 2.918780 2.918811 2.636013 2.636071 1.843255 0.000000 3.410498 4.198154 4.007809 1.096262 2.180450 2.086105 3.474205 5.057070 3.864620 0.000000 4.198082 3.410501 4.007829 2.180449 1.096263 3.474191 2.086100 5.057079 3.864693 2.426999 0.000000 2.062676 4.179268 3.332339 2.167479 3.539754 1.093341 4.267418 4.047687 3.479813 2.429582 4.346089 0.000000 4.179182 2.062650 3.332395 3.539753 2.167468 4.267411 1.093341 4.047725 3.479936 4.346080 2.429544 5.350507 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:4,5,6,7,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3,3.3,4.3/rA:13OOCC3C3C3C3HHHHHH/rB:;s1s2;;s4;s1s4;s2s5;s3;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;; 3.8080402 3.4545833 1.9013511 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= 1466 LenP2D= 5753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 2.71D-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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -344.004014755334 -344.021111315777 -0.017096560443 -344.074905708487 -0.053794392710 -344.081511858645 -0.006606150157 -344.088335200632 -0.006823341988 -344.088818466163 -0.000483265531 -344.088828581141 -0.000010114977 -344.088830157625 -0.000001576484 -344.088883505934 -0.000053348309 -344.088883583083 -0.000000077149 -344.088883552330 0.000000030754 -344.088883590778 -0.000000038448 -344.088883591653 -0.000000000875 -344.088883591692 -0.000000000039 -344.088883591709 -0.000000000017 -344.088883591708 0.000000000001 -344.088883592 16 3.424966405433e+02 -1.388499165395e+03 4.099515858430e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6719723. 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= 2.09D+02 1.27D+01. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.47D-15 2.38D-09 XBig12= 8.36D+01 2.28D+00. 39 vectors produced by pass 2 Test12= 3.47D-15 2.38D-09 XBig12= 5.17D-01 1.55D-01. 39 vectors produced by pass 3 Test12= 3.47D-15 2.38D-09 XBig12= 3.77D-04 4.91D-03. 25 vectors produced by pass 4 Test12= 3.47D-15 2.38D-09 XBig12= 5.51D-08 3.51D-05. 3 vectors produced by pass 5 Test12= 3.47D-15 2.38D-09 XBig12= 2.55D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 3.47D-15 2.38D-09 XBig12= 3.10D-16 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 186 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.894 0.000 67.804 0.001 1.243 30.872 160.510 -0.002 131.413 0.002 9.505 45.808 (Enter /mnt/data/applications/G09/g09/l716.exe) PT180.300S 2017-07-10T21:29:01.000+02:00 -18.80270 -18.80270 -10.01000 -9.95845 -9.95843 -9.91258 -9.91241 -1.00103 -0.95518 -0.73692 -0.66206 -0.66155 -0.53261 -0.53260 -0.48113 -0.46242 -0.42116 -0.41127 -0.38182 -0.33782 -0.33442 -0.33432 -0.30454 -0.26949 -0.25305 -0.18120 -0.05861 0.03437 0.05962 0.07425 0.10729 0.10953 0.13043 0.13198 0.14269 0.16519 0.17040 0.18743 0.25137 0.25565 0.26117 0.28449 0.29748 0.30229 0.32352 0.33227 0.33966 0.35784 0.37874 0.38190 0.42105 0.45978 0.48398 0.50982 0.53921 0.60903 0.63691 0.70609 0.72178 0.81565 0.86100 0.87542 0.88227 0.90121 0.92038 0.98332 1.03168 1.08104 1.08581 1.13734 1.17694 1.23297 1.35844 1.64638 1.73945 22.30849 22.44314 22.50119 22.61677 22.68320 41.48154 41.52354 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 -0.227706 -0.227704 -0.249340 -0.194996 -0.195013 -0.135116 -0.135110 0.245453 0.230891 0.209686 0.209683 0.234637 0.234635 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 -0.227706 -0.227704 0.227003 0.014690 0.014670 0.099520 0.099525 0.00000 1.16475744e-04 4.18208741e-01 6.85668905e-01 7.28941424e+01 -3.39635596e-04 6.78043276e+01 7.15309220e-04 1.24315677e+00 3.08719678e+01 -13.3309 -10.0091 -0.0008 -0.0006 -0.0003 10.8782 151.6111 241.7412 363.8681 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 151.5941 241.7392 363.8664 416.7234 466.3443 588.5022 679.1488 745.4894 760.9112 819.1078 841.0718 886.4222 908.3909 923.4089 927.6319 968.9358 1091.3955 1136.7665 1237.2928 1259.1823 1275.6340 1347.7057 1391.4414 1397.2095 1443.4949 1614.4229 1623.4722 3011.9312 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