Gaussian 09 GINC-KIMIK2020 CBGUSER 000069877 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4699.inp" -scrdir="/scratch/" chk=000069877.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 000069877 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 3 11 11 4 5 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 28 29 30 1.4356 1.3616 1.2235 1.533 1.5329 1.0964 1.5294 1.0958 1.0948 1.5291 1.0992 1.0986 1.5249 1.0973 1.0978 1.5282 1.0954 1.0985 1.525 1.0986 1.0946 1.5281 1.0988 1.0939 1.0983 1.0971 1.4987 1.093 1.093 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 1 1 2 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 2 12 12 28 29 30 29 30 30 115.2751 107.6997 105.631 107.1786 114.4038 111.9821 109.4853 115.3094 108.8691 114.4409 108.3584 107.5249 101.2948 117.377 107.7367 109.4507 107.5263 109.5434 104.3919 117.9024 108.5286 107.6155 109.1182 107.2646 105.7488 114.6712 110.7323 106.3882 111.7329 107.239 105.4401 115.928 107.0936 110.6138 107.0692 110.6488 104.7515 115.1157 107.8316 111.3914 106.4126 110.9098 104.4391 117.4674 107.2197 109.4349 107.7558 108.6181 105.7108 126.5819 109.3644 124.0538 109.8369 109.8468 109.3502 110.6606 108.5529 108.5588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 3 3 3 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 5 13 2 12 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 28 29 30 28 29 30 59.6629 -177.678 -60.9957 0.0027 179.9781 -141.7333 96.2738 -16.2262 101.178 -20.8148 -133.3149 -24.1424 -146.1352 101.3647 173.0294 51.5844 -61.3518 -68.7012 169.8538 56.9176 57.9215 -63.5234 -176.4596 -42.7009 -167.335 78.6637 79.5658 -45.0682 -159.0696 -171.699 63.667 -50.3344 68.9905 -58.5668 -172.6484 -169.4555 62.9873 -51.0944 -56.5825 175.8603 61.7786 -65.2533 175.3424 61.746 59.0882 -60.3161 -173.9125 173.2019 53.7976 -59.7988 -102.1684 139.2379 25.2013 24.8786 -93.7151 152.2483 139.9516 21.3579 -92.6787 64.5 -174.1042 -59.901 -176.0823 -54.6865 59.5166 -62.4818 58.914 173.1171 43.6446 -77.4729 168.4539 163.0274 41.9098 -72.1634 -83.968 154.9145 40.8413 60.9378 -60.9992 179.9627 -119.0861 118.977 -0.0611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5609 LenP2D= 19346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.17D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00278 0.00413 0.00453 0.00629 0.00803 0.01044 0.02009 0.02024 0.02474 0.03203 0.03259 0.03398 0.03659 0.04003 0.04286 0.04472 0.04599 0.04644 0.04768 0.04813 0.04946 0.05377 0.05433 0.06313 0.06770 0.06835 0.07439 0.07603 0.07758 0.08718 0.08890 0.08942 0.08979 0.09061 0.09114 0.09189 0.09211 0.12570 0.12640 0.12784 0.12974 0.14835 0.15690 0.16154 0.16564 0.17084 0.17626 0.19576 0.21445 0.22419 0.25164 0.25917 0.26984 0.27338 0.28406 0.28615 0.29442 0.29778 0.29929 0.30419 0.31387 0.33458 0.33698 0.33802 0.33823 0.33849 0.33861 0.33875 0.33931 0.33971 0.33985 0.34046 0.34097 0.34206 0.34301 0.34347 0.34413 0.34489 0.34773 0.35602 0.39002 0.54088 0.91588 RFO step: Lambda=-6.05500533D-09. 1 2 3 0.00540685 0.00005428 0.00000000 0.00005268 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.86341 2.63675 2.37075 2.92811 2.90957 2.09131 2.93398 2.08816 2.08955 2.93539 2.09258 2.09489 2.92557 2.09561 2.09401 2.94216 2.09527 2.09287 2.92446 2.09602 2.09455 2.94170 2.09402 2.09103 2.09720 2.09723 2.86288 2.08947 2.08058 2.07990 2.03484 1.90612 1.80392 1.85327 2.02481 1.91943 1.94498 1.99065 1.90773 1.89013 1.93941 1.87624 1.85378 2.03886 1.87402 1.88716 1.89356 1.90168 1.86081 2.03877 1.89308 1.87909 1.90564 1.87835 1.86110 2.02528 1.91758 1.85240 1.91766 1.89760 1.84350 2.04968 1.87625 1.90563 1.87801 1.90695 1.83508 2.01709 1.90072 1.90319 1.86924 1.92636 1.83843 2.04923 1.87000 1.90601 1.88230 1.89646 1.84970 2.15580 1.93196 2.19529 1.90841 1.93770 1.91398 1.88328 1.88866 1.93081 1.38596 -2.73192 -0.68302 0.01651 -3.10843 -2.44118 1.65926 -0.35319 1.81306 -0.36969 -2.38213 -0.41397 -2.59672 1.67402 3.01608 0.88601 -1.11570 -1.18167 2.97145 0.96974 1.03266 -1.09742 -3.09912 -0.79804 -2.95956 1.31601 1.36779 -0.79374 -2.80135 -2.89385 1.22781 -0.77980 1.15720 -1.03094 -3.01617 -3.00613 1.08891 -0.89632 -0.98671 3.10833 1.12310 -1.09705 3.06734 1.08533 1.05804 -1.06075 -3.04276 3.07169 0.95290 -1.02911 -1.74891 2.43015 0.43259 0.43920 -1.66493 2.62070 2.44887 0.34474 -1.65281 1.13332 -3.03072 -1.03467 -3.03199 -0.91283 1.08321 -1.04841 1.07074 3.06678 0.74321 -1.36955 2.91600 2.86434 0.75158 -1.24606 -1.42628 2.74415 0.74650 1.52047 -0.55550 -2.69447 -1.60402 2.60321 0.46424 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00012 0.00006 -0.00003 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00005 0.00001 0.00001 0.00000 0.00001 0.00007 0.00001 -0.00017 0.00016 -0.00006 0.00004 0.00002 -0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00008 -0.00005 0.00000 0.00004 -0.00001 -0.00006 0.00002 0.00002 -0.00009 0.00004 0.00005 0.00001 0.00001 -0.00001 0.00010 -0.00002 -0.00006 -0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00005 -0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00007 -0.00001 -0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00031 -0.00028 -0.00026 0.00039 -0.00015 0.00082 -0.00102 0.00020 -0.00002 -0.00002 0.00000 0.00017 0.00042 0.00025 0.00029 0.00033 0.00021 0.00026 0.00030 0.00022 0.00026 0.00030 -0.00009 -0.00004 -0.00008 -0.00005 0.00000 -0.00004 -0.00007 -0.00002 -0.00006 -0.00008 -0.00006 -0.00009 -0.00011 -0.00009 -0.00012 -0.00013 -0.00010 -0.00014 -0.00011 -0.00016 -0.00013 -0.00011 -0.00016 -0.00013 -0.00011 -0.00016 -0.00013 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00029 0.00033 0.00034 0.00033 0.00037 0.00039 0.00032 0.00036 0.00037 0.00012 0.00012 0.00010 0.00013 0.00012 0.00011 0.00012 0.00011 0.00010 -0.00019 -0.00019 -0.00018 -0.00023 -0.00024 -0.00023 -0.00023 -0.00023 -0.00022 0.02023 0.01915 0.01874 0.02049 0.01941 0.01899 0.00004 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 -0.00004 0.00002 0.00001 -0.00008 -0.00001 0.00001 0.00004 0.00000 0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00005 0.00005 0.00002 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00005 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00007 0.00002 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00000 0.00000 0.00002 0.00008 -0.00010 -0.00012 0.00013 0.00001 0.00019 -0.00016 -0.00006 0.00033 0.00033 0.00035 -0.00003 -0.00004 -0.00020 -0.00021 -0.00026 -0.00016 -0.00017 -0.00022 -0.00022 -0.00024 -0.00028 0.00019 0.00014 0.00017 0.00011 0.00006 0.00009 0.00017 0.00012 0.00015 0.00000 0.00003 0.00003 0.00003 0.00005 0.00005 0.00005 0.00007 0.00007 0.00002 0.00004 0.00001 0.00003 0.00005 0.00002 0.00003 0.00004 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00017 -0.00018 -0.00020 -0.00019 -0.00020 -0.00022 -0.00017 -0.00018 -0.00020 -0.00003 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 0.00009 0.00009 0.00008 0.00012 0.00012 0.00011 0.00012 0.00012 0.00012 0.00154 0.00130 0.00128 0.00153 0.00128 0.00127 0.00004 -0.00010 0.00007 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 -0.00021 0.00018 -0.00006 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00038 -0.00038 -0.00038 0.00052 -0.00014 0.00101 -0.00119 0.00014 0.00031 0.00031 0.00035 0.00014 0.00038 0.00005 0.00008 0.00007 0.00006 0.00009 0.00008 0.00000 0.00003 0.00002 0.00009 0.00010 0.00009 0.00006 0.00006 0.00005 0.00010 0.00010 0.00009 -0.00008 -0.00003 -0.00006 -0.00009 -0.00004 -0.00007 -0.00008 -0.00003 -0.00006 -0.00009 -0.00012 -0.00011 -0.00008 -0.00011 -0.00010 -0.00008 -0.00012 -0.00011 0.00004 0.00005 0.00005 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00012 0.00014 0.00014 0.00015 0.00017 0.00017 0.00015 0.00018 0.00018 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 -0.00010 -0.00011 -0.00010 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 0.02177 0.02045 0.02002 0.02201 0.02069 0.02026 2.86345 2.63665 2.37082 2.92809 2.90957 2.09130 2.93397 2.08815 2.08955 2.93540 2.09257 2.09489 2.92557 2.09562 2.09400 2.94214 2.09527 2.09288 2.92447 2.09602 2.09455 2.94171 2.09401 2.09103 2.09720 2.09723 2.86289 2.08951 2.08037 2.08008 2.03479 1.90608 1.80393 1.85325 2.02483 1.91943 1.94502 1.99063 1.90775 1.89012 1.93938 1.87626 1.85378 2.03888 1.87403 1.88714 1.89354 1.90167 1.86082 2.03872 1.89309 1.87912 1.90562 1.87836 1.86111 2.02531 1.91758 1.85237 1.91766 1.89759 1.84351 2.04966 1.87625 1.90564 1.87800 1.90696 1.83508 2.01712 1.90071 1.90317 1.86922 1.92637 1.83844 2.04927 1.87000 1.90600 1.88228 1.89645 1.84971 2.15579 1.93234 2.19492 1.90803 1.93822 1.91384 1.88429 1.88748 1.93095 1.38627 -2.73161 -0.68267 0.01665 -3.10805 -2.44114 1.65933 -0.35312 1.81311 -0.36960 -2.38205 -0.41398 -2.59670 1.67404 3.01618 0.88610 -1.11562 -1.18160 2.97151 0.96979 1.03276 -1.09731 -3.09903 -0.79811 -2.95959 1.31595 1.36770 -0.79377 -2.80142 -2.89393 1.22778 -0.77986 1.15711 -1.03107 -3.01629 -3.00621 1.08880 -0.89642 -0.98680 3.10821 1.12299 -1.09701 3.06739 1.08538 1.05805 -1.06073 -3.04274 3.07170 0.95292 -1.02909 -1.74879 2.43029 0.43274 0.43935 -1.66476 2.62087 2.44903 0.34492 -1.65264 1.13341 -3.03063 -1.03458 -3.03190 -0.91275 1.08329 -1.04833 1.07082 3.06686 0.74311 -1.36965 2.91590 2.86422 0.75146 -1.24618 -1.42638 2.74403 0.74640 1.54224 -0.53505 -2.67445 -1.58200 2.62390 0.48450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.039107 0.005407 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.350179e-07 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 3 11 11 4 5 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 28 29 30 1.5153 1.3953 1.2545 1.5495 1.5397 1.1067 1.5526 1.105 1.1057 1.5533 1.1073 1.1086 1.5481 1.1089 1.1081 1.5569 1.1088 1.1075 1.5476 1.1092 1.1084 1.5567 1.1081 1.1065 1.1098 1.1098 1.515 1.1057 1.101 1.1006 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 1 1 1 4 4 5 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 1 1 2 11 11 11 28 28 29 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 11 4 5 13 5 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 2 12 12 28 29 30 29 30 30 116.5878 109.2124 103.3573 106.1844 116.013 109.9755 111.4392 114.0556 109.3048 108.2965 111.1199 107.5004 106.2136 116.818 107.3733 108.1261 108.4932 108.9583 106.6165 116.8127 108.4654 107.6639 109.1852 107.6213 106.6334 116.0401 109.8691 106.1347 109.8737 108.7247 105.6247 117.4381 107.501 109.1848 107.6019 109.26 105.1425 115.571 108.9035 109.0449 107.0998 110.3722 105.3341 117.4123 107.1434 109.2066 107.8476 108.6593 105.9803 123.5183 110.6931 125.7809 109.3437 111.0218 109.663 107.9039 108.2125 110.6272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 11 11 11 3 3 1 1 1 5 5 5 13 13 13 1 1 1 4 4 4 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 3 3 3 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 4 5 13 2 12 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 28 29 30 28 29 79.4098 -156.5275 -39.1344 0.9461 -178.1 -139.8696 95.0683 -20.2362 103.8804 -21.1817 -136.4862 -23.719 -148.7811 95.9143 172.8088 50.7645 -63.9249 -67.7045 170.2513 55.5618 59.167 -62.8773 -177.5667 -45.7241 -169.5704 75.402 78.3684 -45.4779 -160.5054 -165.8054 70.3483 -44.6792 66.3029 -59.0686 -172.8139 -172.2385 62.39 -51.3553 -56.5344 178.0941 64.3488 -62.8563 175.7456 62.1851 60.6215 -60.7766 -174.3371 175.9951 54.5971 -58.9635 -100.205 139.2372 24.7858 25.1642 -95.3935 150.155 140.3101 19.7523 -94.6992 64.9343 -173.6473 -59.2822 -173.72 -52.3015 62.0635 -60.0697 61.3487 175.7138 42.5831 -78.4693 167.0743 164.1147 43.0622 -71.3941 -81.7196 157.228 42.7716 87.1164 -31.8276 -154.3815 -91.9034 149.1527 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310157 0.000000 1.435606 2.722132 0.000000 2.397732 2.773837 1.532965 0.000000 2.365753 4.214789 1.532939 2.577152 0.000000 3.692233 3.389730 2.587184 1.529373 3.544257 0.000000 3.789619 5.287738 2.616049 3.263307 1.529078 3.658210 0.000000 4.433778 4.478540 3.064601 2.616641 3.547891 1.524850 3.054717 0.000000 4.549105 5.717024 3.267086 3.179903 2.573792 3.241646 1.528240 2.609718 0.000000 5.080787 5.642075 3.673037 3.257085 3.546887 2.585434 2.579356 1.525035 1.528109 0.000000 1.361621 1.223538 2.363091 2.828042 3.637664 3.889826 4.947988 4.883984 5.564872 5.816706 0.000000 2.335207 2.407611 3.669258 4.182777 4.678453 5.345825 6.121880 6.370684 6.831613 7.233773 1.498652 0.000000 2.047613 2.682880 1.096365 2.193221 2.161745 2.669283 2.861921 2.848932 3.648206 3.748193 2.615678 3.980227 0.000000 2.942071 3.742374 2.153446 1.095811 2.582997 2.143704 3.140530 3.014666 2.752966 3.137498 3.601224 4.783642 3.023104 0.000000 2.472702 2.292634 2.222013 1.094791 3.422253 2.132114 4.308673 3.508337 4.217696 4.253179 2.443872 3.653791 2.858096 1.693902 0.000000 2.508373 4.538639 2.141190 3.489696 1.099169 4.465606 2.135070 4.394870 3.482699 4.463466 3.800937 4.621641 2.487571 3.615209 4.217925 0.000000 2.614377 4.627494 2.162927 2.802642 1.098550 3.994672 2.160724 4.214045 2.800055 3.999287 3.913572 4.762253 3.066957 2.426708 3.480164 1.736444 0.000000 4.498526 4.094821 3.497858 2.147039 4.331911 1.097347 4.360497 2.150675 3.591798 2.828949 4.632096 6.008060 3.735263 2.361871 2.466363 5.336273 4.580370 0.000000 3.844085 2.885129 2.963171 2.135521 4.196809 1.097835 4.451238 2.126985 4.243914 3.489042 3.687475 5.133540 2.757218 3.013164 2.364718 4.970333 4.752147 1.750251 0.000000 4.115343 5.333798 2.884718 3.664349 2.173429 3.753060 1.095383 2.849904 2.185196 2.657882 5.136961 6.376579 2.696875 3.818935 4.719872 2.495107 3.074907 4.582867 4.363912 0.000000 4.474128 6.215395 3.504430 4.242867 2.119609 4.734638 1.098543 4.092280 2.130114 3.391137 5.735872 6.766656 3.794780 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0.00322 -0.00218 -0.00566 -0.04030 -0.01490 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13231 0.85931 0.94634 0.89427 1.01500 1.19138 1.25195 0.15119 0.34626 0.44874 1.13247 0.85920 0.97277 0.84664 1.31985 1.06868 1.01490 0.41931 0.22466 0.36795 1.17440 0.81402 0.75111 0.52379 0.70735 0.91255 0.94870 -0.04902 0.02251 0.12450 1.17422 0.81416 0.72461 0.63402 0.92908 0.88208 0.88151 0.18554 0.08676 0.17423 1.17426 0.81413 0.72610 0.62162 0.87884 0.87358 0.92721 0.10007 0.16542 0.21685 1.17425 0.81423 0.72540 0.60480 0.88919 0.88647 0.90359 0.10444 0.17045 0.14675 1.17425 0.81423 0.72444 0.61460 0.86127 0.91597 0.90233 0.08191 0.14225 0.15438 1.17425 0.81422 0.72467 0.60905 0.87760 0.90903 0.89335 0.07750 0.13246 0.17069 1.17425 0.81421 0.72551 0.60935 0.91142 0.87372 0.89425 0.14105 0.10041 0.17199 1.17427 0.81423 0.72706 0.59712 0.89108 0.87438 0.90802 0.16478 0.10189 0.16363 1.17455 0.81400 0.81081 0.19744 0.89168 0.84442 0.74005 0.04960 0.08069 0.14364 1.17413 0.81428 0.72764 0.70283 0.88103 0.94580 0.93777 0.16149 0.21621 0.21305 0.52202 0.25486 0.52243 0.26767 0.51759 0.22149 0.51715 0.26389 0.51691 0.26308 0.51910 0.28883 0.51715 0.24847 0.51900 0.27668 0.51968 0.27606 0.51875 0.28335 0.52250 0.27389 0.52125 0.27041 0.52180 0.26787 0.52033 0.27727 0.51940 0.28116 0.50842 0.24789 0.50839 0.24730 0.50887 0.25002 -0.8510 1.6177 0.4112 1.8735 -70.1981 -77.9808 -72.5987 3.9443 1.6558 -1.9960 3.3945 -4.3883 0.9939 3.9443 1.6558 -1.9960 43.9632 3.5129 -2.0061 -8.2139 13.3281 3.1231 7.5990 0.1204 0.5061 -3.8840 -2295.5180 -735.2028 -212.5579 17.5378 4.9360 -2.5637 -2.7800 -5.6200 0.2293 -547.1574 -433.4724 -157.3404 -11.3233 -1.4325 2.4375 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335386 0.000000 1.515251 2.783540 0.000000 2.498427 3.238408 1.549492 0.000000 2.396777 4.194445 1.539677 2.619955 0.000000 3.787763 3.767100 2.602449 1.552596 3.609975 0.000000 3.855046 5.285341 2.634672 3.304967 1.553343 3.733088 0.000000 4.533276 4.654753 3.080661 2.641165 3.601546 1.548144 3.109509 0.000000 4.655864 5.928095 3.300517 3.224696 2.638233 3.324884 1.556923 2.652625 0.000000 5.195859 5.870117 3.703538 3.292557 3.617536 2.645686 2.634292 1.547560 1.556683 0.000000 1.395310 1.254548 2.476978 3.169756 3.668411 4.164007 5.010848 5.067341 5.769900 6.035564 0.000000 2.394981 2.468105 3.806467 4.459318 4.744683 5.583396 6.215199 6.556306 7.036994 7.450496 1.514969 0.000000 2.110806 2.456342 1.106671 2.190261 2.200212 2.635815 2.918044 2.842361 3.696553 3.775141 2.573505 4.028020 0.000000 3.036975 4.240815 2.180378 1.105007 2.649448 2.206343 3.201660 3.068377 2.820424 3.200156 3.961201 5.080100 3.046608 0.000000 2.463296 2.847289 2.167796 1.105741 3.426128 2.160028 4.341286 3.538434 4.303272 4.328867 2.768423 3.890802 2.753754 1.768058 0.000000 2.499896 4.310863 2.148256 3.529697 1.107345 4.514296 2.174922 4.438460 3.559354 4.536584 3.677160 4.571779 2.521947 3.685058 4.193052 0.000000 2.628977 4.737205 2.159062 2.822149 1.108566 4.052952 2.181896 4.261520 2.860575 4.065504 4.014298 4.872782 3.095069 2.464430 3.490798 1.776854 0.000000 4.610189 4.607727 3.530477 2.175084 4.428768 1.108950 4.464616 2.180571 3.706390 2.909661 4.979853 6.303855 3.716602 2.438767 2.544338 5.418574 4.673636 0.000000 3.899954 3.197051 2.952352 2.163912 4.225330 1.108101 4.501676 2.159464 4.319729 3.555080 3.895770 5.317472 2.676706 3.075645 2.361740 4.967834 4.780324 1.777964 0.000000 4.178182 5.194008 2.896917 3.694376 2.193847 3.795496 1.108768 2.873883 2.197056 2.683012 5.127533 6.422781 2.742880 3.872133 4.721626 2.525881 3.101213 4.649367 4.379918 0.000000 4.526635 6.169783 3.528812 4.296361 2.143730 4.824357 1.107501 4.159892 2.181202 3.466648 5.762101 6.825625 3.857174 4.054944 5.290134 2.394531 2.489853 5.505365 5.606935 1.765614 0.000000 5.483355 5.238637 4.088585 3.553799 4.692100 2.158651 4.116922 1.109167 3.562307 2.159477 5.842810 7.345701 3.700012 4.021283 4.300646 5.480141 5.370528 2.485802 2.419851 3.733942 5.120127 0.000000 4.197863 4.258395 2.776082 2.913505 3.248969 2.180149 2.796753 1.108389 2.911649 2.180612 4.687603 6.186921 2.222378 3.514860 3.806439 3.864110 4.133708 3.091728 2.474656 2.241981 3.822532 1.760983 0.000000 5.647050 7.013862 4.348162 4.307407 3.465841 4.358374 2.183982 3.541456 1.108106 2.159992 6.816529 8.039729 4.731052 3.791498 5.368224 4.252570 3.562980 4.623520 5.363305 2.765674 2.299761 4.296269 3.796846 0.000000 4.404277 5.852816 3.225442 2.847740 2.674093 3.263043 2.184655 3.098147 1.106524 2.201573 5.567948 6.728794 3.900302 2.111732 3.810814 3.713462 2.499763 3.457274 4.330741 3.056136 2.746425 4.047569 3.536284 1.760907 0.000000 6.008557 6.589101 4.497979 4.301833 4.268715 3.550606 3.015646 2.153850 2.171143 1.109791 6.821730 8.262402 4.387232 4.278992 5.346586 5.037093 4.828807 3.853759 4.306454 2.766085 3.660186 2.399104 2.484815 2.354346 3.069256 0.000000 5.843532 6.484558 4.418033 3.650057 4.420727 2.900194 3.554214 2.180970 2.181832 1.109805 6.659619 8.040474 4.613365 3.370071 4.567955 5.425271 4.666499 2.724491 3.861837 3.760701 4.312190 2.496348 3.093673 2.554106 2.419980 1.772418 0.000000 2.879643 3.005269 4.247251 4.558476 5.229544 5.733336 6.711924 6.891759 7.344865 7.749081 2.151140 1.105700 4.638186 5.063656 3.789310 5.227409 5.173328 6.286293 5.502087 7.038949 7.350031 7.669017 6.688786 8.351052 6.884804 8.652183 8.205586 0.000000 2.500946 3.297855 3.996809 4.866492 4.591789 6.128407 6.111987 6.967941 7.070691 7.692727 2.168873 1.100998 4.326938 5.337561 4.459335 4.234141 4.621959 6.885655 6.011526 6.392185 6.558130 7.849342 6.538570 7.994168 6.764937 8.473137 8.336259 1.784169 0.000000 3.297639 2.661193 4.590774 5.269679 5.597849 6.215195 7.005869 7.151319 7.881199 8.177787 2.151433 1.100634 4.587636 6.003482 4.681102 5.341459 5.849620 6.966925 5.779119 7.077223 7.636280 7.844379 6.703122 8.901982 7.656239 8.931451 8.803456 1.787366 1.810355 0.000000 1.7458002 0.5166898 0.4371746 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= 156 156 156 156 156 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5584 LenP2D= 19135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.228770470261 -541.351760025988 -0.122989555727 -541.464057221241 -0.112297195253 -540.618307118758 0.845750102483 -541.490351485789 -0.872044367032 -541.582385930116 -0.092034444327 -541.585250405059 -0.002864474943 -541.585461754977 -0.000211349918 -541.585484985183 -0.000023230205 -541.585467819423 0.000017165760 -541.585468477890 -0.000000658466 -541.585468248803 0.000000229086 -541.585468713039 -0.000000464236 -541.585468732547 -0.000000019508 -541.585468733255 -0.000000000708 -541.585468733345 -0.000000000090 -541.585468733328 0.000000000016 -541.585468733 17 5.396968211906e+02 -2.801692794807e+03 9.509141790279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34794787e-01 6.36444622e-01 1.61771025e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013710217 0.021870798 0.002235470 -0.012548083 -0.041209416 -0.016427113 -0.025237326 -0.004877673 0.005036239 -0.019648175 -0.001779141 0.015409914 0.007294707 0.006157233 -0.005191098 0.007247853 -0.007808278 -0.003649606 0.001813210 0.006465005 0.005428354 -0.002810619 -0.004517979 0.002038577 -0.011304335 0.001540643 0.000698214 -0.004963727 -0.002367501 -0.002112474 0.035812159 0.025921485 0.006970112 0.008252088 -0.005141660 0.000251705 -0.002338858 -0.006288617 -0.006428151 -0.006277730 0.008031226 0.003613476 0.007665574 -0.000909370 -0.005826298 0.004944276 0.002786268 -0.005270094 0.000161924 -0.001475592 0.007248210 -0.003302176 -0.003657846 0.005872805 0.005162893 -0.004111241 -0.003418120 -0.001354982 -0.004203203 -0.006797639 -0.000382368 0.006513855 -0.001700446 -0.002484000 -0.006071020 -0.003084507 0.003175104 0.005447897 -0.006231572 -0.006209070 0.002704049 0.002156112 0.006281089 0.000457802 0.005210329 -0.005963589 0.000477591 -0.004963688 -0.002603183 -0.005317668 0.005613199 0.001242626 0.006921154 0.004474544 0.001703790 0.007901075 -0.000640163 0.002960711 -0.003459875 -0.000516294 0.041209416 0.009364755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.602548881500 -541.603020374100 -0.000471492601 -541.603017553750 0.000002820350 -541.602738608720 0.000278945030 -541.602738767529 -0.000000158809 -541.602738426936 0.000000340593 -541.602739493447 -0.000001066511 -541.602739529519 -0.000000036072 -541.602739530968 -0.000000001449 -541.602739531147 -0.000000000180 -541.602739531156 -0.000000000009 -541.602739531 11 5.388090066189e+02 -2.766702307439e+03 9.340233475097e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 939524096 MDV= 864442226 LenX= 864442226 LenY= 864417449 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794420 -18.752149 -10.022991 -9.951778 -9.903598 -9.894364 -9.894035 -9.890768 -9.888740 -9.888239 -9.887642 -9.886581 -0.996129 -0.919447 -0.744613 -0.703823 -0.695398 -0.672123 -0.613522 -0.607652 -0.535034 -0.524236 -0.496360 -0.484024 -0.431558 -0.421826 -0.412314 -0.408655 -0.394223 -0.386497 -0.380229 -0.367786 -0.360908 -0.357541 -0.341969 -0.327090 -0.317638 -0.306426 -0.297065 -0.296610 -0.292064 -0.284826 -0.267845 -0.263166 -0.254217 -0.243909 -0.218881 -0.038699 0.049197 0.077577 0.091150 0.097861 0.101289 0.113059 0.116088 0.127058 0.133029 0.138510 0.140583 0.145610 0.151646 0.159402 0.163771 0.174711 0.175689 0.177270 0.185351 0.188834 0.194343 0.199921 0.215360 0.220042 0.235620 0.243483 0.254508 0.257410 0.264758 0.273838 0.275482 0.290999 0.298265 0.308247 0.311563 0.316843 0.332973 0.337948 0.349657 0.368431 0.369498 0.380817 0.389389 0.396159 0.409516 0.422888 0.434820 0.450306 0.454848 0.464228 0.493518 0.497520 0.508859 0.525840 0.549980 0.554865 0.573642 0.585378 0.626447 0.655558 0.694468 0.714702 0.742916 0.797425 0.846266 0.851027 0.887816 0.893427 0.907365 0.914918 0.954317 0.973663 1.005871 1.018356 1.024304 1.033824 1.066501 1.078608 1.090691 1.110721 1.124277 1.129201 1.146881 1.155276 1.163336 1.190478 1.221488 1.245917 1.252323 1.298070 1.346993 1.413020 1.493950 1.512521 1.666052 1.743879 22.379509 22.465736 22.535939 22.561296 22.611274 22.641747 22.658616 22.675955 22.689788 22.700605 41.531701 41.534536 29.115642 29.117278 15.958150 15.959906 15.954954 15.957326 15.958483 15.956976 15.958641 15.958728 15.958584 15.958256 2.479203 2.804913 1.360726 1.462378 1.374575 1.487990 1.405454 1.494966 1.580640 1.300558 1.557696 1.227115 1.575796 1.119698 1.128469 1.212933 1.411423 1.108206 1.269959 1.072268 1.190504 1.232568 1.401709 1.472872 1.385675 1.339793 1.171076 1.297568 1.257292 1.824746 1.411673 1.347048 1.295206 2.109599 2.419281 2.261068 1.996273 0.992371 1.289041 1.046900 1.128948 1.100665 1.159782 1.265760 1.282090 1.162457 1.090334 1.336949 1.197070 1.212210 1.269709 1.306689 1.253175 1.179085 1.196652 1.359189 1.400468 1.647592 1.661215 1.675758 1.277811 1.244539 1.245091 1.333924 1.186122 1.227577 1.249942 1.425574 1.419436 1.509578 1.365429 1.446944 1.777956 1.499357 1.767185 2.101689 1.444834 2.053457 1.904783 2.145446 2.182078 2.065337 2.441425 2.157225 2.233181 2.119897 2.283442 2.075267 2.587232 2.519258 2.168804 1.989809 1.842960 1.589633 2.353440 1.815745 2.133856 2.139667 2.334942 2.450603 2.816625 2.841320 2.864023 2.914269 2.976100 2.859557 2.963159 2.989563 3.077112 2.948260 3.000119 2.999845 2.704207 2.655553 2.637611 2.668120 2.672827 2.688367 2.680616 2.663815 2.742282 2.736902 2.701716 2.793032 2.687750 2.839601 2.916678 2.903732 2.955001 3.011865 5.064985 5.143317 57.405426 57.423422 57.414547 57.413846 57.387231 57.387856 57.399483 57.382884 57.371800 57.380085 105.848755 105.843382 5.388090066189D+02 PT2952.400S 2017-06-10T16:43:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.236766 -0.226432 0.070100 -0.486213 -0.498083 -0.419557 -0.385624 -0.382818 -0.416160 -0.416441 0.253119 -0.774221 0.223121 0.209897 0.260922 0.218955 0.220007 0.192069 0.234380 0.204322 0.204266 0.197904 0.203613 0.208347 0.210325 0.202402 0.199436 0.243699 0.244318 0.241114 0.00000 -9.89436 -9.89403 -9.89077 -9.88874 -9.88824 -9.88764 -9.88658 -0.99613 -0.91945 -0.74461 -0.70382 -0.69540 -0.67212 -0.61352 -0.60765 -0.53503 -0.52424 -0.49636 -0.48402 -0.43156 -0.42183 -0.41231 -0.40866 -0.39422 -0.38650 -0.38023 -0.36779 -0.36091 -0.35754 -0.34197 -0.32709 -0.31764 -0.30643 -0.29707 -0.29661 -0.29206 -0.28483 -0.26784 -0.26317 -0.25422 -0.24391 -0.21888 -0.03870 0.04920 0.07758 0.09115 0.09786 0.10129 0.11306 0.11609 0.12706 0.13303 0.13851 0.14058 0.14561 0.15165 0.15940 0.16377 0.17471 0.17569 0.17727 0.18535 0.18883 0.19434 0.19992 0.21536 0.22004 0.23562 0.24348 0.25451 0.25741 0.26476 0.27384 0.27548 0.29100 0.29827 0.30825 0.31156 0.31684 0.33297 0.33795 0.34966 0.36843 0.36950 0.38082 0.38939 0.39616 0.40952 0.42289 0.43482 0.45031 0.45485 0.46423 0.49352 0.49752 0.50886 0.52584 0.54998 0.55486 0.57364 0.58538 0.62645 0.65556 0.69447 0.71470 0.74292 0.79742 0.84627 0.85103 0.88782 0.89343 0.90736 0.91492 0.95432 0.97366 1.00587 1.01836 1.02430 1.03382 1.06650 1.07861 1.09069 1.11072 1.12428 1.12920 1.14688 1.15528 1.16334 1.19048 1.22149 1.24592 1.25232 1.29807 1.34699 1.41302 1.49395 1.51252 1.66605 1.74388 22.37951 22.46574 22.53594 22.56130 22.61127 22.64175 22.65862 22.67596 22.68979 22.70060 41.53170 41.53454 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13244 0.85924 0.95171 0.91166 0.98347 1.19342 1.22930 0.18360 0.39031 0.44855 1.13253 0.85917 0.97487 0.85950 1.30804 1.04546 1.02299 0.43836 0.26916 0.34580 1.17452 0.81398 0.75007 0.56181 0.67150 0.90603 0.94052 -0.02730 0.01826 0.11676 1.17429 0.81417 0.72605 0.63346 0.91660 0.87276 0.87492 0.18387 0.09532 0.15554 1.17430 0.81417 0.72546 0.63124 0.87077 0.86632 0.92282 0.09597 0.15227 0.21569 1.17431 0.81426 0.72428 0.62512 0.88278 0.87478 0.89405 0.11126 0.16536 0.14425 1.17430 0.81425 0.72251 0.63629 0.84788 0.91067 0.89158 0.08166 0.14694 0.15338 1.17430 0.81425 0.72318 0.62657 0.86833 0.90036 0.88409 0.08176 0.12932 0.17154 1.17431 0.81424 0.72378 0.63225 0.90030 0.86178 0.88666 0.13143 0.10299 0.16949 1.17433 0.81425 0.72528 0.61910 0.88057 0.85968 0.90459 0.16563 0.09648 0.16558 1.17469 0.81404 0.81309 0.22348 0.87189 0.80855 0.74427 0.05054 0.08196 0.14306 1.17417 0.81433 0.72720 0.71394 0.87226 0.93833 0.93346 0.15897 0.21185 0.21602 0.51444 0.26339 0.51697 0.27516 0.51329 0.25242 0.51266 0.27160 0.51271 0.27549 0.51391 0.29366 0.51298 0.26271 0.51387 0.28919 0.51542 0.28249 0.51412 0.29137 0.51690 0.28500 0.51641 0.27758 0.51703 0.28365 0.51505 0.28672 0.51391 0.29218 0.50270 0.25245 0.50546 0.24706 0.50496 0.25094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283685 -0.255888 0.073858 -0.446990 -0.469009 -0.410445 -0.379465 -0.373697 -0.397229 -0.405501 0.274430 -0.760532 0.222163 0.207870 0.234298 0.215736 0.211798 0.192427 0.224312 0.196947 0.202088 0.194516 0.198101 0.206010 0.199317 0.198228 0.193909 0.244852 0.247487 0.244094 0.00000 -3.63007922e-01 5.47740516e-01 3.79642449e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9227 1.3922 0.9650 1.9289 -68.8745 -76.7506 -74.5999 4.1537 3.2880 -3.2271 4.5339 -3.3423 -1.1916 4.1537 3.2880 -3.2271 50.8387 1.1007 2.8955 -5.9945 14.0405 9.3785 3.2799 -0.0606 2.4036 -7.3368 -2381.3631 -728.9192 -247.6996 8.3534 42.9111 -20.6188 -3.1663 20.1815 -1.3394 -566.5071 -469.0279 -166.7524 -19.0507 11.0909 -4.7671 0 -541.6027395 9.919E-9 9.895E-6 3.3708168,-2.4849055,-0.8859113,3.0881411,2.4445336,-2.3992911 C01 [X(C10H18O2)] -0.3630079 0.5477405 0.3796424 @ 0.000000812 -0.000010899 -0.000003040 0.000007923 -0.000014830 0.000002113 0.000004311 0.000001941 -0.000007817 0.000005894 0.000009176 0.000015780 -0.000003790 0.000000881 -0.000011666 -0.000006391 -0.000001730 0.000005756 0.000004857 0.000000592 -0.000014718 0.000000558 -0.000001613 0.000002532 -0.000000704 0.000004228 -0.000010016 0.000000034 0.000004251 -0.000002934 -0.000007736 0.000010286 0.000047227 -0.000012885 -0.000007776 0.000036113 0.000003342 -0.000007601 0.000004089 -0.000004283 0.000007658 -0.000004186 -0.000008802 0.000005307 0.000004634 0.000004875 -0.000007742 -0.000010471 -0.000000061 0.000005084 -0.000012863 -0.000007169 0.000010035 0.000010369 -0.000003653 0.000001983 0.000017165 0.000005597 -0.000005961 -0.000010382 0.000004711 -0.000002200 -0.000020623 0.000000643 -0.000001771 0.000008538 0.000001100 -0.000007502 0.000003088 0.000001935 0.000005619 -0.000017029 -0.000003461 0.000010275 -0.000012110 0.000002890 0.000000062 -0.000006369 -0.000003662 0.000010254 -0.000003792 -0.000004414 -0.000010261 -0.000000552 0.000008763 -0.000007312 -0.000014857 0.000008765 -0.000000435 0.000006021 152.1058 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000069877 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32562.inp" -scrdir="/scratch/" chk=000069877-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 000069877 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000036 0.147667 0.031681 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.968806e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 752.2672250291 156 360 156 47 47 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.335386 0.000000 1.515251 2.783540 0.000000 2.498427 3.238409 1.549493 0.000000 2.396778 4.194445 1.539677 2.619955 0.000000 3.787763 3.767101 2.602450 1.552596 3.609976 0.000000 3.855046 5.285341 2.634673 3.304968 1.553343 3.733088 0.000000 4.533276 4.654753 3.080661 2.641165 3.601546 1.548143 3.109508 0.000000 4.655864 5.928094 3.300517 3.224696 2.638232 3.324884 1.556923 2.652624 0.000000 5.195859 5.870117 3.703538 3.292557 3.617536 2.645686 2.634292 1.547559 1.556682 0.000000 1.395310 1.254548 2.476977 3.169756 3.668411 4.164007 5.010848 5.067341 5.769899 6.035564 0.000000 2.394981 2.468105 3.806467 4.459318 4.744683 5.583397 6.215200 6.556306 7.036994 7.450496 1.514970 0.000000 2.110807 2.456342 1.106671 2.190261 2.200212 2.635814 2.918044 2.842360 3.696552 3.775140 2.573505 4.028021 0.000000 3.036975 4.240815 2.180378 1.105007 2.649448 2.206343 3.201660 3.068376 2.820424 3.200156 3.961200 5.080100 3.046607 0.000000 2.463296 2.847289 2.167796 1.105740 3.426128 2.160029 4.341287 3.538434 4.303272 4.328867 2.768422 3.890803 2.753753 1.768058 0.000000 2.499897 4.310863 2.148255 3.529698 1.107345 4.514296 2.174922 4.438459 3.559353 4.536584 3.677160 4.571779 2.521947 3.685058 4.193052 0.000000 2.628977 4.737205 2.159061 2.822149 1.108565 4.052952 2.181896 4.261519 2.860574 4.065504 4.014298 4.872782 3.095069 2.464430 3.490798 1.776854 0.000000 4.610189 4.607727 3.530478 2.175084 4.428768 1.108950 4.464616 2.180570 3.706390 2.909661 4.979853 6.303855 3.716602 2.438767 2.544339 5.418574 4.673636 0.000000 3.899954 3.197052 2.952352 2.163912 4.225329 1.108101 4.501676 2.159464 4.319728 3.555080 3.895770 5.317472 2.676706 3.075644 2.361740 4.967833 4.780323 1.777964 0.000000 4.178182 5.194008 2.896917 3.694376 2.193847 3.795496 1.108768 2.873883 2.197056 2.683012 5.127532 6.422781 2.742879 3.872132 4.721626 2.525880 3.101213 4.649367 4.379917 0.000000 4.526635 6.169783 3.528812 4.296361 2.143730 4.824357 1.107501 4.159891 2.181202 3.466647 5.762101 6.825625 3.857173 4.054943 5.290134 2.394531 2.489852 5.505365 5.606934 1.765613 0.000000 5.483355 5.238637 4.088585 3.553799 4.692099 2.158650 4.116922 1.109167 3.562306 2.159476 5.842810 7.345700 3.700011 4.021282 4.300646 5.480140 5.370527 2.485801 2.419850 3.733941 5.120126 0.000000 4.197864 4.258396 2.776082 2.913505 3.248969 2.180149 2.796753 1.108388 2.911647 2.180611 4.687604 6.186922 2.222378 3.514859 3.806439 3.864109 4.133707 3.091728 2.474656 2.241981 3.822531 1.760983 0.000000 5.647050 7.013862 4.348162 4.307407 3.465841 4.358374 2.183981 3.541456 1.108106 2.159992 6.816529 8.039729 4.731051 3.791498 5.368224 4.252569 3.562980 4.623520 5.363304 2.765674 2.299761 4.296269 3.796845 0.000000 4.404277 5.852816 3.225443 2.847740 2.674093 3.263043 2.184656 3.098146 1.106524 2.201573 5.567948 6.728795 3.900301 2.111732 3.810814 3.713462 2.499763 3.457273 4.330740 3.056136 2.746425 4.047568 3.536283 1.760907 0.000000 6.008557 6.589101 4.497980 4.301833 4.268715 3.550606 3.015646 2.153850 2.171142 1.109791 6.821731 8.262402 4.387232 4.278992 5.346587 5.037093 4.828807 3.853759 4.306454 2.766085 3.660186 2.399104 2.484814 2.354345 3.069255 0.000000 5.843532 6.484558 4.418034 3.650057 4.420727 2.900194 3.554214 2.180969 2.181833 1.109805 6.659619 8.040474 4.613365 3.370071 4.567955 5.425271 4.666499 2.724490 3.861836 3.760701 4.312190 2.496347 3.093672 2.554106 2.419980 1.772418 0.000000 2.879643 3.005269 4.247251 4.558476 5.229544 5.733336 6.711925 6.891759 7.344865 7.749081 2.151141 1.105700 4.638187 5.063656 3.789310 5.227410 5.173329 6.286293 5.502087 7.038949 7.350031 7.669017 6.688786 8.351052 6.884804 8.652184 8.205587 0.000000 2.500946 3.297855 3.996809 4.866492 4.591789 6.128407 6.111988 6.967941 7.070691 7.692727 2.168874 1.100998 4.326939 5.337561 4.459336 4.234141 4.621959 6.885656 6.011527 6.392185 6.558130 7.849342 6.538571 7.994168 6.764937 8.473138 8.336259 1.784170 0.000000 3.297639 2.661192 4.590774 5.269680 5.597849 6.215195 7.005870 7.151319 7.881199 8.177787 2.151433 1.100634 4.587637 6.003482 4.681102 5.341459 5.849620 6.966926 5.779119 7.077223 7.636280 7.844378 6.703122 8.901982 7.656240 8.931451 8.803456 1.787366 1.810356 0.000000 C10H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,10,8,9,6,7,4,5,11,3,2,1/E:(3,4)(5,6)(7,8)/CRV:9.3,11.1/rA:30OO1CCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s4;s5;s6;s7;s8s9;s1s2;s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7458002 0.5166898 0.4371746 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= 5886 NPrTT= 29226 LenC2= 5584 LenP2D= 19135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.53D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.267525475700 -541.378106547928 -0.110581072228 -541.440937295271 -0.062830747343 -540.879612150606 0.561325144665 -541.552516092032 -0.672903941426 -541.587010375608 -0.034494283576 -541.602676842418 -0.015666466810 -541.603084638392 -0.000407795973 -541.603105214796 -0.000020576404 -541.602772699480 0.000332515316 -541.602773480736 -0.000000781256 -541.602773412107 0.000000068629 -541.602773594144 -0.000000182037 -541.602773630388 -0.000000036244 -541.602773632233 -0.000000001845 -541.602773632532 -0.000000000299 -541.602773632558 -0.000000000027 -541.602773632552 0.000000000007 -541.602773633 18 5.388088525703e+02 -2.766702158667e+03 9.340233074349e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 939524096 MDV= 864441962 LenX= 864441962 LenY= 864417185 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931971. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 1.11D+02 3.87D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 6.90D+01 3.01D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.17D-01 4.04D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 3.08D-05 5.44D-04. 39 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.31D-09 3.10D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 3.29D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 402 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.491 -0.967 108.628 1.347 2.752 90.165 181.499 -4.490 186.161 -0.393 17.569 161.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1339.900S 2017-06-10T16:48:57.000+02:00 -18.79442 -18.75215 -10.02299 -9.95178 -9.90360 -9.89437 -9.89404 -9.89078 -9.88874 -9.88824 -9.88765 -9.88658 -0.99613 -0.91945 -0.74462 -0.70382 -0.69540 -0.67212 -0.61352 -0.60765 -0.53503 -0.52424 -0.49636 -0.48402 -0.43156 -0.42183 -0.41232 -0.40865 -0.39422 -0.38650 -0.38023 -0.36778 -0.36091 -0.35754 -0.34197 -0.32709 -0.31764 -0.30643 -0.29706 -0.29661 -0.29206 -0.28483 -0.26784 -0.26316 -0.25422 -0.24391 -0.21888 -0.03870 0.04918 0.07758 0.09115 0.09786 0.10129 0.11306 0.11609 0.12706 0.13303 0.13850 0.14058 0.14561 0.15165 0.15940 0.16377 0.17471 0.17569 0.17727 0.18535 0.18883 0.19434 0.19992 0.21536 0.22004 0.23562 0.24348 0.25451 0.25741 0.26476 0.27384 0.27548 0.29100 0.29827 0.30825 0.31156 0.31684 0.33297 0.33794 0.34965 0.36843 0.36948 0.38080 0.38934 0.39615 0.40950 0.42289 0.43482 0.45032 0.45485 0.46423 0.49352 0.49753 0.50886 0.52585 0.54998 0.55488 0.57363 0.58537 0.62645 0.65553 0.69443 0.71468 0.74291 0.79743 0.84626 0.85102 0.88781 0.89342 0.90736 0.91493 0.95432 0.97367 1.00587 1.01836 1.02430 1.03383 1.06650 1.07861 1.09069 1.11072 1.12427 1.12920 1.14688 1.15528 1.16334 1.19047 1.22149 1.24592 1.25232 1.29806 1.34699 1.41302 1.49395 1.51252 1.66606 1.74389 22.37951 22.46573 22.53594 22.56129 22.61127 22.64174 22.65861 22.67595 22.68979 22.70060 41.53170 41.53453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283695 -0.255890 0.074073 -0.447311 -0.469186 -0.410386 -0.379351 -0.373606 -0.397411 -0.405524 0.274409 -0.760519 0.222133 0.207992 0.234338 0.215750 0.211842 0.192431 0.224302 0.196937 0.202092 0.194502 0.198079 0.206037 0.199388 0.198233 0.193911 0.244849 0.247490 0.244092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.283695 -0.255890 0.296205 -0.004980 -0.041594 0.006347 0.019678 0.018975 0.008014 -0.013380 0.274409 -0.024089 0.00000 -3.52335158e-01 5.61624514e-01 3.69220775e-01 1.34490682e+02 -9.67162843e-01 1.08627535e+02 1.34717919e+00 2.75227083e+00 9.01652450e+01 -17.3275 -8.5246 -0.0007 -0.0005 0.0004 8.4321 23.7621 56.8209 62.4880 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.7607 56.7076 62.1403 84.5680 132.1441 194.1725 202.9934 227.6958 253.5629 287.7437 328.5400 368.5023 372.3780 413.0397 468.0386 502.4049 515.4514 571.0956 626.7701 718.6749 760.8396 782.3143 807.5090 822.1126 852.8281 868.3099 911.5374 951.0130 962.8719 971.7135 996.3869 1022.8484 1036.3334 1042.6882 1090.3533 1110.1759 1118.7612 1136.4100 1148.2074 1179.9649 1204.7482 1225.9348 1232.0573 1254.4113 1274.7035 1284.6534 1304.6664 1311.3645 1329.4991 1340.4317 1351.6701 1356.6278 1364.6057 1367.1245 1370.3952 1382.0642 1453.2105 1455.6888 1461.0412 1463.9237 1466.7823 1469.3466 1471.7977 1487.5429 1505.0819 1635.4457 2956.1029 2969.2995 2973.6087 2975.0646 2977.8618 2985.6676 3002.5935 3003.9500 3005.5946 3014.8270 3018.4141 3028.1382 3032.8931 3037.0785 3045.3175 3062.4538 3097.8297 3138.1214 1.0236 4.3023 5.0155 3.3612 2.3777 2.8220 2.6452 3.2757 2.8165 2.4021 1.8399 3.2347 3.8730 2.1485 1.9347 2.5096 2.2718 3.2025 4.1889 1.7167 1.7129 1.7113 2.7337 2.4602 2.3384 1.9460 4.7133 2.0173 1.6002 1.8776 1.8116 2.4762 2.2140 1.6606 1.3143 1.7023 1.9738 2.5392 2.0548 1.2605 3.3202 1.2283 1.2846 1.2380 1.2197 1.1261 1.2782 1.2730 1.3752 1.3954 1.4253 1.3909 1.4062 1.3302 1.4605 1.2564 1.0612 1.0535 1.0801 1.0852 1.0831 1.0876 1.0903 1.0827 1.0794 9.5135 1.0603 1.0601 1.0603 1.0640 1.0631 1.0644 1.0731 1.0387 1.0882 1.0874 1.0960 1.0984 1.0987 1.1009 1.1008 1.1006 1.0939 1.1024 0.0000 0.0082 0.0114 0.0142 0.0245 0.0627 0.0642 0.1001 0.1067 0.1172 0.1170 0.2588 0.3164 0.2160 0.2497 0.3732 0.3556 0.6154 0.9696 0.5224 0.5842 0.6171 1.0503 0.9797 1.0020 0.8645 2.3074 1.0749 0.8741 1.0445 1.0597 1.5264 1.4010 1.0637 0.9206 1.2361 1.4556 1.9320 1.5961 1.0341 2.8393 1.0877 1.1489 1.1478 1.1677 1.0949 1.2819 1.2898 1.4322 1.4772 1.5342 1.5083 1.5428 1.4648 1.6160 1.4139 1.3204 1.3153 1.3584 1.3703 1.3729 1.3835 1.3916 1.4116 1.4406 14.9920 5.4589 5.5068 5.5237 5.5484 5.5542 5.5903 5.7000 5.5226 5.7917 5.8231 5.8831 5.9344 5.9543 5.9830 6.0150 6.0814 6.1852 6.3966 0.3405 1.9884 1.3280 2.0714 1.1913 2.0736 3.5999 1.0895 1.9259 0.9522 0.2807 4.8703 4.2889 0.7553 0.8357 1.2721 3.1461 2.8552 5.5714 2.5098 2.5699 6.5104 1.3001 6.9308 9.5019 3.5117 80.7305 6.0100 8.0017 11.9215 60.8938 4.3969 21.2959 7.8381 0.7687 0.8792 3.3066 0.2744 1.4123 10.1502 354.3204 5.1619 0.0879 1.0966 2.0764 0.3178 3.1910 0.1716 0.1164 0.1479 0.1868 0.5701 0.0637 1.3300 4.1906 49.8414 22.2876 17.2580 0.9719 4.3639 9.0420 16.1124 10.7206 13.4092 21.4416 170.5552 26.9763 24.4533 22.8919 39.8907 25.1304 38.2745 21.4590 3.0948 9.0529 58.5532 22.5673 52.4395 45.9049 62.8936 67.8559 72.4950 10.4997 9.6075 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.00 0.00 -0.01 0.00 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