Gaussian 09 GINC-KIMIK2066 CBGUSER 000088864 EM64L-G09RevD.01 15-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 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29054.inp" -scrdir="/scratch/" chk=000088864.chk nprocshared=4 mem=3GB #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 000088864 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 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 3 8 8 4 6 7 5 14 15 8 16 17 9 10 18 19 20 11 21 12 22 13 23 13 24 25 1.4465 1.3688 1.221 1.5288 1.5276 1.5312 1.5129 1.0937 1.0983 1.4975 1.0935 1.0924 1.3951 1.395 1.0964 1.0966 1.0949 1.3949 1.0865 1.3948 1.0857 1.3949 1.0861 1.395 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 1 1 1 4 4 6 3 3 3 5 5 14 4 4 4 8 8 16 3 3 9 3 3 3 18 18 19 1 1 2 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 4 6 7 6 7 7 5 14 15 14 15 15 8 16 17 16 17 17 9 10 10 18 19 20 19 20 20 2 5 5 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 110.5474 102.345 111.2937 107.4105 113.8067 111.6252 109.977 103.1351 115.0952 110.3609 112.5002 108.2823 107.309 101.7676 112.1111 111.4624 109.3275 111.1174 110.734 120.0188 120.0201 119.9611 110.8878 110.8675 112.2964 106.1875 108.1711 108.1867 124.6849 109.6663 125.6292 120.0233 121.0948 118.8817 120.0237 122.1498 117.8248 119.9965 120.0098 119.9937 120.0013 120.037 119.9616 119.9939 120.0026 120.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 3 3 1 1 1 6 6 6 7 7 7 1 1 4 4 7 7 1 1 1 4 4 4 6 6 6 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 10 10 3 3 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 24 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 4 6 7 2 5 5 14 15 5 14 15 5 14 15 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 25 24.0105 -97.9129 141.656 174.8918 -3.5737 -34.4902 -157.393 80.9899 85.7003 -37.2026 -158.8197 -149.0884 88.0088 -33.6083 175.0067 -4.9639 59.9976 -119.9729 -66.0868 113.9427 -52.4826 65.2157 -173.6306 58.9461 176.6444 -62.2019 -173.744 -56.0457 65.108 32.0414 -84.6732 150.553 156.6565 39.9419 -84.8319 -84.9186 158.3669 33.593 -18.6307 162.9217 100.0882 -78.3594 -137.3885 44.1639 -179.9784 0.1628 -0.0078 -179.8666 179.9839 -0.5027 0.0133 179.5267 -0.0015 -179.9587 179.8605 -0.0968 -0.0096 179.8837 -179.5438 0.3496 0.0052 -179.9648 179.9624 -0.0076 0.0004 179.9703 -179.893 0.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5016 LenP2D= 17669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 8.71D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00405 0.00658 0.01098 0.01477 0.02146 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02188 0.02442 0.03562 0.04150 0.04583 0.05400 0.05580 0.05643 0.05781 0.06287 0.06939 0.08497 0.08649 0.09630 0.10842 0.14508 0.15473 0.15893 0.16000 0.16000 0.16000 0.16002 0.16027 0.16068 0.18727 0.21996 0.22011 0.22089 0.23426 0.24064 0.25042 0.25535 0.28158 0.29414 0.29659 0.30600 0.33898 0.33968 0.34082 0.34248 0.34360 0.34452 0.34637 0.34971 0.35228 0.35265 0.35272 0.35306 0.35684 0.42185 0.42404 0.45512 0.46451 0.46496 0.46679 0.50152 0.93639 RFO step: Lambda=-4.41089836D-07. 1 2 0.00089861 0.00000050 0.00000169 0.00000165 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 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 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 2.85501 2.67733 2.34377 2.95397 2.90726 2.90281 2.91321 2.08031 2.08784 2.89597 2.09028 2.08026 2.68239 2.67608 2.08541 2.08367 2.08754 2.66748 2.07376 2.67200 2.06745 2.67323 2.07077 2.66938 2.07061 2.07034 1.92439 1.79607 1.89784 1.85489 1.96721 1.98674 1.94896 1.80680 1.95373 1.90687 1.97480 1.92441 1.89559 1.81342 1.95329 2.00286 1.88696 1.92091 1.88300 2.08815 2.11944 2.07489 1.92566 1.92859 1.92328 1.89825 1.89881 1.88847 2.12544 1.90107 2.25667 2.10626 2.09702 2.07990 2.10184 2.08032 2.10101 2.09695 2.09049 2.09575 2.10164 2.08643 2.09511 2.08472 2.09815 2.10031 0.38548 -1.70433 2.47843 3.08547 -0.05972 -0.54989 -2.68252 1.50034 1.49126 -0.64138 -2.74171 -2.54926 1.60129 -0.49904 3.01102 -0.17146 1.03123 -2.15125 -1.23097 1.86974 -0.99462 1.10526 -3.09177 0.96961 3.06950 -1.12753 -3.06163 -0.96175 1.12440 0.51846 -1.51332 2.61660 2.63698 0.60521 -1.54806 -1.51947 2.73195 0.57868 -0.29743 2.84021 1.78031 -1.36524 -2.45013 0.68750 3.11352 -0.02478 0.01177 -3.12653 -3.11425 0.02107 -0.01324 3.12208 -0.00306 3.13965 3.13527 -0.00520 0.00606 -3.13746 -3.12918 0.01049 -0.00430 3.13950 3.13617 -0.00321 0.00282 -3.14099 -3.13684 0.00254 0.00020 -0.00006 -0.00005 -0.00015 -0.00006 0.00003 0.00013 0.00005 0.00004 -0.00009 0.00000 0.00002 -0.00002 0.00005 0.00007 0.00007 -0.00001 0.00012 0.00000 0.00009 0.00001 0.00002 0.00002 0.00010 0.00002 0.00003 -0.00004 -0.00002 0.00000 0.00000 0.00006 0.00000 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00013 -0.00018 -0.00026 -0.00017 0.00003 -0.00018 0.00000 -0.00009 -0.00036 -0.00009 -0.00003 -0.00014 -0.00007 -0.00003 0.00001 -0.00008 -0.00002 -0.00007 -0.00005 -0.00005 -0.00008 -0.00006 -0.00006 -0.00006 -0.00004 -0.00009 -0.00006 0.00010 -0.00011 0.00029 -0.00008 -0.00015 0.00005 0.00035 0.00004 -0.00004 -0.00009 -0.00029 0.00002 0.00006 -0.00032 0.00005 0.00014 0.00007 0.00003 -0.00010 0.00008 0.00012 0.00004 0.00026 -0.00031 -0.00006 -0.00007 0.00016 0.00008 -0.00021 -0.00006 0.00008 -0.00002 -0.00002 0.00020 -0.00018 0.00001 0.00003 -0.00003 -0.00004 0.00008 -0.00004 0.00003 -0.00001 -0.00003 0.00014 -0.00021 -0.00003 0.00009 -0.00019 -0.00004 -0.00020 -0.00010 0.00019 0.00002 0.00013 0.00016 0.00000 0.00010 -0.00030 0.00014 -0.00045 -0.00001 -0.00045 -0.00001 0.00004 -0.00024 -0.00013 -0.00013 -0.00041 -0.00031 0.00006 -0.00022 -0.00011 -0.00005 -0.00014 -0.00003 0.00039 0.00029 0.00040 -0.00007 -0.00017 -0.00006 0.00017 -0.00014 0.00027 -0.00004 0.00046 0.00015 0.00025 0.00017 -0.00017 -0.00025 -0.00015 -0.00025 0.00029 0.00019 -0.00004 -0.00001 0.00004 0.00007 -0.00019 -0.00021 -0.00010 -0.00011 0.00013 0.00011 0.00011 0.00008 -0.00002 0.00001 -0.00001 0.00002 0.00066 0.00002 0.00005 -0.00049 -0.00011 0.00006 0.00046 0.00013 0.00021 -0.00011 0.00006 0.00009 0.00003 0.00013 0.00021 0.00018 0.00003 0.00025 0.00005 0.00021 0.00005 0.00008 0.00011 0.00025 0.00008 0.00011 -0.00012 -0.00022 -0.00015 -0.00032 0.00055 0.00020 -0.00015 0.00015 0.00043 -0.00018 0.00016 -0.00004 -0.00050 -0.00017 0.00023 -0.00028 0.00019 0.00024 -0.00016 -0.00003 -0.00003 0.00001 0.00016 -0.00009 -0.00004 -0.00023 0.00018 0.00002 -0.00011 0.00012 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00011 -0.00010 0.00000 0.00002 -0.00002 -0.00001 0.00008 -0.00008 -0.00003 -0.00001 0.00004 0.00062 0.00017 0.00061 -0.00044 -0.00052 -0.00044 -0.00096 -0.00049 -0.00048 -0.00101 -0.00054 -0.00002 -0.00055 -0.00008 0.00045 -0.00087 0.00050 -0.00081 -0.00012 -0.00144 -0.00029 -0.00053 -0.00058 -0.00064 -0.00088 -0.00093 0.00017 -0.00007 -0.00012 0.00019 -0.00004 0.00021 0.00090 0.00067 0.00092 0.00034 0.00011 0.00036 0.00031 0.00022 0.00057 0.00049 0.00062 0.00053 -0.00085 -0.00065 0.00044 0.00063 0.00065 0.00099 -0.00066 -0.00032 0.00012 -0.00022 -0.00007 -0.00042 0.00034 0.00033 -0.00002 -0.00003 -0.00046 -0.00014 -0.00011 0.00021 0.00023 -0.00009 0.00024 -0.00008 0.00070 -0.00010 -0.00012 -0.00074 -0.00028 0.00009 0.00028 0.00013 0.00011 -0.00047 -0.00003 0.00006 -0.00011 0.00006 0.00018 0.00020 -0.00005 0.00023 -0.00001 0.00016 -0.00001 0.00000 0.00004 0.00020 0.00002 0.00006 -0.00021 -0.00027 -0.00005 -0.00043 0.00083 0.00012 -0.00030 0.00020 0.00078 -0.00015 0.00012 -0.00013 -0.00078 -0.00015 0.00028 -0.00060 0.00024 0.00038 -0.00010 0.00000 -0.00012 0.00009 0.00028 -0.00004 0.00023 -0.00054 0.00012 -0.00005 0.00003 0.00019 -0.00023 -0.00003 0.00009 -0.00006 -0.00003 0.00031 -0.00028 0.00001 0.00004 -0.00005 -0.00005 0.00017 -0.00012 0.00001 -0.00001 0.00001 0.00075 -0.00004 0.00058 -0.00035 -0.00071 -0.00047 -0.00116 -0.00058 -0.00029 -0.00099 -0.00041 0.00014 -0.00055 0.00003 0.00016 -0.00072 0.00006 -0.00082 -0.00057 -0.00145 -0.00025 -0.00077 -0.00071 -0.00077 -0.00129 -0.00124 0.00023 -0.00029 -0.00023 0.00015 -0.00019 0.00018 0.00129 0.00096 0.00133 0.00027 -0.00006 0.00031 0.00048 0.00008 0.00084 0.00044 0.00108 0.00068 -0.00060 -0.00048 0.00026 0.00038 0.00050 0.00075 -0.00038 -0.00013 0.00008 -0.00024 -0.00003 -0.00035 0.00014 0.00012 -0.00011 -0.00014 -0.00032 -0.00003 0.00000 0.00029 0.00021 -0.00008 0.00023 -0.00006 2.85571 2.67722 2.34364 2.95323 2.90698 2.90289 2.91350 2.08044 2.08795 2.89550 2.09025 2.08033 2.68227 2.67614 2.08559 2.08386 2.08748 2.66772 2.07375 2.67216 2.06745 2.67323 2.07082 2.66958 2.07064 2.07041 1.92418 1.79579 1.89779 1.85446 1.96804 1.98686 1.94866 1.80700 1.95450 1.90672 1.97492 1.92428 1.89481 1.81327 1.95357 2.00226 1.88720 1.92129 1.88290 2.08815 2.11931 2.07498 1.92594 1.92855 1.92350 1.89772 1.89892 1.88841 2.12547 1.90126 2.25644 2.10623 2.09711 2.07984 2.10181 2.08063 2.10073 2.09696 2.09053 2.09570 2.10159 2.08660 2.09499 2.08472 2.09814 2.10032 0.38623 -1.70437 2.47901 3.08512 -0.06043 -0.55036 -2.68369 1.49975 1.49096 -0.64237 -2.74211 -2.54912 1.60073 -0.49901 3.01117 -0.17219 1.03128 -2.15208 -1.23154 1.86829 -0.99487 1.10450 -3.09248 0.96884 3.06821 -1.12877 -3.06140 -0.96204 1.12417 0.51861 -1.51350 2.61679 2.63827 0.60616 -1.54673 -1.51920 2.73188 0.57898 -0.29695 2.84029 1.78115 -1.36479 -2.44906 0.68819 3.11292 -0.02526 0.01203 -3.12615 -3.11375 0.02182 -0.01361 3.12195 -0.00297 3.13942 3.13524 -0.00556 0.00621 -3.13734 -3.12929 0.01035 -0.00462 3.13947 3.13617 -0.00292 0.00302 -3.14107 -3.13661 0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000038 0.003546 0.000899 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.118232e-07 Optimization completed. -- 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 12 12 13 3 8 8 4 6 7 5 14 15 8 16 17 9 10 18 19 20 11 21 12 22 13 23 13 24 25 1.5108 1.4168 1.2403 1.5632 1.5385 1.5361 1.5416 1.1009 1.1048 1.5325 1.1061 1.1008 1.4195 1.4161 1.1035 1.1026 1.1047 1.4116 1.0974 1.414 1.094 1.4146 1.0958 1.4126 1.0957 1.0956 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 3 1 1 1 4 4 6 3 3 3 5 5 14 4 4 4 8 8 16 3 3 9 3 3 3 18 18 19 1 1 2 6 6 11 6 6 12 9 9 13 10 10 13 11 11 12 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 8 4 6 7 6 7 7 5 14 15 14 15 15 8 16 17 16 17 17 9 10 10 18 19 20 19 20 20 2 5 5 11 21 21 12 22 22 13 23 23 13 24 24 12 25 25 110.2597 102.907 108.7381 106.2774 112.7127 113.8318 111.6672 103.5218 111.9403 109.2556 113.1474 110.2604 108.6092 103.9015 111.915 114.7553 108.1149 110.0602 107.8877 119.6424 121.4348 118.8823 110.3324 110.5002 110.1956 108.7618 108.7937 108.2011 121.7788 108.9233 129.2976 120.6799 120.1504 119.1694 120.4265 119.1934 120.3791 120.1463 119.7762 120.0775 120.4152 119.5439 120.0408 119.4455 120.2154 120.339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 3 3 1 1 1 6 6 6 7 7 7 1 1 4 4 7 7 1 1 1 4 4 4 6 6 6 3 3 3 14 14 14 15 15 15 4 4 16 16 17 17 3 3 10 10 3 3 9 9 6 6 21 21 6 6 22 22 9 9 23 23 10 10 24 1 1 1 1 1 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 4 6 7 2 5 5 14 15 5 14 15 5 14 15 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 11 21 11 21 12 22 12 22 13 23 13 23 13 24 13 24 12 25 12 25 11 25 11 22.0864 -97.651 142.0037 176.7845 -3.422 -31.5061 -153.6971 85.963 85.4427 -36.7483 -157.0881 -146.062 91.747 -28.5929 172.5186 -9.824 59.0848 -123.2578 -70.5293 107.1281 -56.9875 63.3269 -177.1451 55.5548 175.8692 -64.6028 -175.4188 -55.1044 64.4236 29.7055 -86.7066 149.9203 151.0879 34.6758 -88.6973 -87.0589 156.529 33.1559 -17.0414 162.7318 102.0045 -78.2222 -140.3822 39.391 178.3915 -1.4198 0.6742 -179.1371 -178.4331 1.2073 -0.7584 178.882 -0.1752 179.8888 179.6379 -0.2981 0.3475 -179.7631 -179.2886 0.6008 -0.2466 179.8803 179.6892 -0.1839 0.1613 -179.9657 -179.7276 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.294886 0.000000 1.446453 3.487541 0.000000 2.318384 3.510745 1.528770 0.000000 2.344310 2.421480 2.382657 1.512861 0.000000 2.455746 4.279206 1.527617 2.560491 3.164057 0.000000 2.400479 4.597932 1.531222 2.531239 3.705890 2.505303 0.000000 1.368794 1.220979 2.314226 2.335668 1.497506 3.213943 3.521849 0.000000 3.753187 5.536822 2.532276 3.131551 3.994288 1.395128 3.110670 4.417504 0.000000 2.756574 4.196240 2.532158 3.630933 3.748408 1.394969 3.534930 3.422389 2.415821 0.000000 4.868938 6.503338 3.816675 4.436377 5.092511 2.416477 4.392187 5.484406 1.394852 2.789710 0.000000 4.149394 5.407754 3.816494 4.801893 4.901977 2.416275 4.702108 4.719732 2.789599 1.394771 2.416020 0.000000 5.027197 6.448874 4.317893 5.129145 5.474681 2.790276 5.050612 5.608947 2.415939 2.416014 1.394882 1.394983 0.000000 3.295472 4.452959 2.225204 1.093681 2.179740 2.745432 3.073614 3.300552 2.809163 3.945693 4.034171 4.894061 4.930075 0.000000 2.744133 3.815137 2.170685 1.098324 2.130154 3.476490 2.602262 2.764736 4.005682 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4.096005 4.968551 3.958287 3.541508 2.485259 0.000000 2.394171 3.525322 2.766581 3.893795 3.729328 2.176371 3.782568 3.000122 3.413792 1.085714 3.874844 2.130221 3.384734 4.450014 4.732633 3.566116 4.764572 4.477375 3.595056 4.524631 4.327320 0.000000 5.846994 7.491023 4.685256 5.140275 5.896815 3.400680 5.113229 6.437407 2.154179 3.875772 1.086062 3.400206 2.154034 4.556442 6.007784 5.450075 6.809262 6.166874 5.247355 4.681562 2.462865 4.960854 0.000000 4.759356 5.737299 4.685413 5.695202 5.603174 3.400731 5.582055 5.250833 3.875740 2.154462 3.400048 1.086142 2.153851 5.867081 6.686759 5.055969 6.649982 6.498951 5.275497 6.001486 4.962101 2.445316 4.296836 0.000000 6.080471 7.406714 5.403950 6.181228 6.477184 3.876333 6.099418 6.625430 3.400161 3.400212 2.154125 2.154226 1.086057 5.919817 7.193320 5.843733 7.497728 7.168629 5.935647 6.072607 4.286766 4.275698 2.480879 2.480509 0.000000 1.4857295 0.5863647 0.5134289 -9.91386 -9.91354 -9.91205 -9.91117 -9.90843 -9.90806 -9.90564 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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 -18.80653 -18.75346 -10.02341 -9.98201 -9.92137 -9.91386 -9.91354 -9.91205 -9.91117 -9.90843 -9.90806 -9.90564 -9.89555 -1.03321 -0.95603 -0.79877 -0.75611 -0.72442 -0.68877 -0.67658 -0.60951 -0.58282 -0.56038 -0.54558 -0.50780 -0.49221 -0.45444 -0.43828 -0.41974 -0.41130 -0.39819 -0.39661 -0.38630 -0.37753 -0.37041 -0.35888 -0.34954 -0.33550 -0.32862 -0.31959 -0.31327 -0.30122 -0.30032 -0.25866 -0.23750 -0.23210 -0.21971 -0.04753 -0.04128 -0.03478 0.06246 0.07718 0.08624 0.09103 0.10079 0.11167 0.12258 0.12592 0.13293 0.13987 0.14030 0.15282 0.16194 0.16534 0.17801 0.18812 0.19543 0.20356 0.21072 0.22110 0.22707 0.23695 0.24790 0.25786 0.27062 0.27209 0.28578 0.29924 0.30421 0.32587 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13233 0.85929 0.94704 0.90419 1.11452 1.14466 1.19122 0.28621 0.29902 0.34103 1.13249 0.85918 0.97800 0.83185 1.04623 1.04108 1.30749 0.29373 0.26277 0.43150 1.17441 0.81380 0.74323 0.52292 0.84266 0.81032 0.88522 -0.02933 -0.01460 0.02060 1.17421 0.81416 0.72478 0.63733 0.91484 0.89912 0.88719 0.20663 0.11566 0.16082 1.17415 0.81421 0.72914 0.61804 0.94140 0.88502 0.90306 0.24273 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21.7140 23.9788 -18.3367 -6.4362 -1.3942 2.9794 -7.1373 -2003.2473 -695.5945 -386.4760 -109.6809 -17.6785 -21.1274 -17.7224 8.4914 1.1303 -478.5224 -405.4255 -179.1775 -12.8449 -1.6815 9.1726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323004 0.000000 1.510805 3.581716 0.000000 2.404389 3.623685 1.563175 0.000000 2.400835 2.508857 2.438638 1.541605 0.000000 2.478448 4.337582 1.538454 2.582140 3.203293 0.000000 2.437845 4.661549 1.536099 2.596832 3.766835 2.543916 0.000000 1.416780 1.240269 2.402538 2.420792 1.532482 3.260814 3.597790 0.000000 3.807787 5.609446 2.557698 3.140375 4.022414 1.419458 3.204485 4.474408 0.000000 2.780409 4.282943 2.577726 3.707795 3.855773 1.416119 3.550080 3.503348 2.441736 0.000000 4.932868 6.590824 3.862686 4.470987 5.149839 2.460102 4.486801 5.556665 1.411571 2.823858 0.000000 4.191000 5.505829 3.875669 4.885835 5.020018 2.456171 4.740326 4.808986 2.817955 1.413961 2.441548 0.000000 5.091822 6.551222 4.384253 5.202146 5.575744 2.846274 5.129428 5.699754 2.449351 2.452956 1.414614 1.412573 0.000000 3.354491 4.561289 2.222910 1.100852 2.218707 2.707700 3.136785 3.370642 2.741295 3.960777 3.991820 4.909107 4.928424 0.000000 2.858409 3.979012 2.191639 1.104835 2.185593 3.490980 2.642329 2.895515 4.000991 4.643110 5.385182 5.878122 6.193340 1.791307 0.000000 2.990613 2.949640 2.926761 2.207474 1.106128 3.151881 4.408183 2.150843 3.827635 3.611330 4.725550 4.550573 5.039898 2.463304 3.088748 0.000000 3.258095 2.778969 3.398007 2.238219 1.100829 4.283686 4.555617 2.172011 5.013307 4.948683 6.148330 6.095244 6.623997 2.812239 2.455146 1.784196 0.000000 2.651121 4.591183 2.180697 2.819563 3.892746 3.500356 1.103549 3.644997 4.219818 4.449811 5.547809 5.725600 6.193523 3.537139 2.446117 4.743211 4.468041 0.000000 2.706939 4.995378 2.182139 3.546741 4.531607 2.760940 1.102629 4.069035 3.513578 3.407090 4.586468 4.506093 5.008946 4.089831 3.695836 5.083419 5.395514 1.793417 0.000000 3.414878 5.594587 2.179802 2.888874 4.300100 2.831399 1.104677 4.451622 2.970662 4.033791 4.224271 5.029410 5.114717 3.058552 2.892546 4.850242 5.052901 1.795440 1.788022 0.000000 4.209035 6.032629 2.759127 2.967089 4.135212 2.187210 3.142384 4.822411 1.097387 3.440659 2.169510 3.915246 3.437706 2.330088 3.633266 4.087884 4.991701 4.044979 3.686259 2.596569 0.000000 2.360110 3.597104 2.775332 3.951860 3.830518 2.171109 3.729465 3.061291 3.431591 1.094050 3.917846 2.181942 3.445178 4.459564 4.790334 3.712924 4.864663 4.445450 3.487553 4.458378 4.343805 0.000000 5.919342 7.579809 4.731732 5.163854 5.942379 3.449598 5.223976 6.508884 2.174777 3.919641 1.095805 3.436758 2.180756 4.504141 6.010338 5.497352 6.872466 6.265908 5.379104 4.763062 2.490637 5.013606 0.000000 4.794614 5.838411 4.750405 5.794049 5.740803 3.444449 5.608342 5.344757 3.913654 2.174348 3.436758 1.095721 2.178454 5.900547 6.782551 5.227476 6.787309 6.544343 5.256886 5.995700 5.010954 2.507570 4.345854 0.000000 6.152911 7.516648 5.479801 6.262889 6.588528 3.941848 6.186768 6.723569 3.442743 3.446579 2.182046 2.181529 1.095578 5.926762 7.262517 5.970980 7.615855 7.262059 6.012184 6.121652 4.341140 4.352098 2.515154 2.514505 0.000000 1.4282962 0.5668350 0.5004532 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= 154 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 5014 LenP2D= 17583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.789492892994 -575.780311426772 0.009181466222 -575.952515225158 -0.172203798386 -575.544406127371 0.408109097787 -576.037386550537 -0.492980423166 -576.069312429344 -0.031925878807 -576.070246793752 -0.000934364409 -576.070272091751 -0.000025297998 -576.070275487302 -0.000003395551 -576.070390648737 -0.000115161435 -576.070390711607 -0.000000062870 -576.070390813165 -0.000000101559 -576.070390874742 -0.000000061577 -576.070390884213 -0.000000009471 -576.070390884566 -0.000000000353 -576.070390884583 -0.000000000018 -576.070390884595 -0.000000000011 -576.070390885 17 5.740744027328e+02 -2.916877105258e+03 9.796683217517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14880150e+00 1.33835079e+00 -7.89724045e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000137597 -0.011636955 0.033878101 -0.021901587 -0.026096797 0.014342115 0.018063869 0.031949542 0.002743862 0.001709623 0.013597613 -0.016856972 -0.001607697 0.009622489 -0.010511281 -0.022073041 -0.001017297 0.000948487 -0.002417994 -0.000482062 0.009634389 -0.003661137 -0.006754762 -0.021721205 0.003150465 0.009158213 -0.004057058 -0.001763886 -0.011667426 0.005470935 0.006513611 0.006750373 -0.004297902 0.004867032 -0.007822695 0.002002196 0.012572937 -0.006392524 -0.001349431 0.006360850 0.002515126 -0.000170581 -0.001424645 0.004737790 0.003842853 0.001980026 -0.005056846 -0.005324804 -0.003726162 -0.005981327 -0.004753514 -0.006040457 0.001525910 -0.001695621 0.004231795 -0.001948051 0.003183651 0.003693165 0.002539086 -0.003812910 -0.002836068 0.006277346 -0.001799288 -0.007443091 0.000796391 0.002238173 0.004557316 0.003803621 -0.002870237 0.001071142 -0.006005018 0.001962803 0.006261533 -0.002411740 -0.001026760 0.033878101 0.009690498 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -576.082004336780 -576.082043127552 -0.000038790773 -576.082024685350 0.000018442202 -576.082047333430 -0.000022648080 -576.082048085319 -0.000000751889 -576.082048134669 -0.000000049350 -576.082048138785 -0.000000004116 -576.082048138939 -0.000000000153 -576.082048138976 -0.000000000038 -576.082048138971 0.000000000005 -576.082048139 10 5.732069808010e+02 -2.890573121191e+03 9.671395377886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 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 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 -18.801194 -18.759458 -10.027673 -9.986492 -9.925680 -9.924977 -9.922514 -9.916840 -9.915964 -9.913810 -9.913238 -9.909927 -9.900958 -1.002952 -0.939085 -0.788567 -0.746568 -0.715602 -0.682380 -0.671587 -0.608852 -0.574098 -0.555216 -0.534304 -0.500548 -0.482245 -0.447017 -0.433095 -0.415430 -0.408889 -0.394383 -0.393554 -0.382593 -0.374330 -0.368872 -0.357963 -0.349777 -0.334628 -0.324928 -0.317475 -0.314511 -0.301815 -0.295986 -0.254260 -0.234551 -0.230297 -0.223759 -0.051656 -0.045855 -0.041612 0.043495 0.071266 0.080460 0.086450 0.096886 0.101094 0.115230 0.117287 0.127120 0.133933 0.136070 0.148853 0.155870 0.159578 0.170563 0.180675 0.188621 0.193307 0.206147 0.213653 0.220753 0.231708 0.243986 0.250102 0.265010 0.265658 0.277445 0.290210 0.298137 0.316528 0.323440 0.334420 0.337048 0.349600 0.352564 0.364300 0.372098 0.373877 0.385068 0.394032 0.399869 0.403979 0.413508 0.438554 0.447518 0.459022 0.461732 0.470651 0.486914 0.492493 0.516329 0.539652 0.551344 0.567732 0.604230 0.613583 0.621343 0.644643 0.662799 0.700548 0.717428 0.736852 0.780539 0.826653 0.850956 0.874555 0.891348 0.897760 0.904021 0.921375 0.942425 0.970795 0.990702 1.016020 1.036280 1.076706 1.089424 1.094794 1.113923 1.126191 1.141705 1.176353 1.207764 1.232886 1.253659 1.272703 1.341773 1.361787 1.493944 1.659860 1.759807 22.297156 22.407970 22.510726 22.549293 22.558413 22.604705 22.633763 22.645222 22.667996 22.676553 22.772494 41.519813 41.554145 29.115460 29.116918 15.957227 15.959891 15.954444 15.955839 15.956364 15.954669 15.955803 15.955999 15.955925 15.954618 15.955383 2.456241 2.709093 1.519236 1.578569 1.526786 1.609057 1.585032 1.524156 1.478488 1.493271 1.690036 1.572980 1.099687 1.108543 1.332006 1.291108 1.604473 1.528266 1.208608 1.220608 1.457039 1.284601 1.455493 1.627473 1.256927 1.211119 1.471004 1.416262 1.504032 1.915348 2.374982 1.145093 1.246382 2.352951 1.638986 1.509017 1.912141 2.206130 1.164856 1.551529 1.249070 1.236213 1.394534 1.491581 1.365772 1.196959 1.348826 1.248301 1.253985 1.197167 1.335619 1.331399 1.136049 1.458143 1.387483 1.311810 1.159569 1.226815 1.294481 1.357071 1.343354 1.414596 1.347831 1.751836 1.603829 1.425986 1.839737 1.724680 1.491682 1.926954 1.734186 1.727784 1.679690 2.156671 2.175009 1.692122 1.949321 1.956329 1.788820 2.041254 2.096553 2.129795 1.950766 2.129030 1.634705 2.350213 1.901577 2.196285 2.266557 2.105648 2.224455 2.285632 2.503352 2.675979 2.063678 1.842770 2.464412 2.318869 2.681463 2.616401 2.697417 2.780062 2.799443 2.869846 2.779449 2.934394 2.949134 2.983554 2.941822 2.950654 3.011351 3.044287 2.628769 2.856233 2.625520 2.788473 2.678925 2.647703 2.723558 2.785397 2.619708 3.184527 2.811762 2.789323 2.806495 2.969459 5.047372 5.395933 57.409891 57.405041 57.414013 57.406131 57.405057 57.400196 57.394163 57.376323 57.396650 57.396418 57.382392 105.847928 105.841083 5.732069808010D+02 PT834.300S 2017-06-15T21:38:58.000+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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.219512 -0.184313 0.230751 -0.534738 -0.559779 0.446835 -0.748151 0.151142 -0.423736 -0.400747 -0.246710 -0.227085 -0.244561 0.248027 0.241583 0.272647 0.267450 0.234575 0.248304 0.222408 0.239512 0.279720 0.233042 0.236949 0.236386 0.00000 -9.92498 -9.92251 -9.91684 -9.91596 -9.91381 -9.91324 -9.90993 -9.90096 -1.00295 -0.93909 -0.78857 -0.74657 -0.71560 -0.68238 -0.67159 -0.60885 -0.57410 -0.55522 -0.53430 -0.50055 -0.48225 -0.44702 -0.43309 -0.41543 -0.40889 -0.39438 -0.39355 -0.38259 -0.37433 -0.36887 -0.35796 -0.34978 -0.33463 -0.32493 -0.31747 -0.31451 -0.30181 -0.29599 -0.25426 -0.23455 -0.23030 -0.22376 -0.05166 -0.04586 -0.04161 0.04350 0.07127 0.08046 0.08645 0.09689 0.10109 0.11523 0.11729 0.12712 0.13393 0.13607 0.14885 0.15587 0.15958 0.17056 0.18068 0.18862 0.19331 0.20615 0.21365 0.22075 0.23171 0.24399 0.25010 0.26501 0.26566 0.27745 0.29021 0.29814 0.31653 0.32344 0.33442 0.33705 0.34960 0.35256 0.36430 0.37210 0.37388 0.38507 0.39403 0.39987 0.40398 0.41351 0.43855 0.44752 0.45902 0.46173 0.47065 0.48691 0.49249 0.51633 0.53965 0.55134 0.56773 0.60423 0.61358 0.62134 0.64464 0.66280 0.70055 0.71743 0.73685 0.78054 0.82665 0.85096 0.87455 0.89135 0.89776 0.90402 0.92138 0.94242 0.97079 0.99070 1.01602 1.03628 1.07671 1.08942 1.09479 1.11392 1.12619 1.14171 1.17635 1.20776 1.23289 1.25366 1.27270 1.34177 1.36179 1.49394 1.65986 1.75981 22.29716 22.40797 22.51073 22.54929 22.55841 22.60470 22.63376 22.64522 22.66800 22.67655 22.77249 41.51981 41.55414 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 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 -18.80119 -18.75946 -10.02767 -9.98649 -9.92568 -9.92498 -9.92251 -9.91684 -9.91596 -9.91381 -9.91324 -9.90993 -9.90096 -1.00295 -0.93909 -0.78857 -0.74657 -0.71560 -0.68238 -0.67159 -0.60885 -0.57410 -0.55522 -0.53430 -0.50055 -0.48225 -0.44702 -0.43309 -0.41543 -0.40889 -0.39438 -0.39355 -0.38259 -0.37433 -0.36887 -0.35796 -0.34978 -0.33463 -0.32493 -0.31747 -0.31451 -0.30181 -0.29599 -0.25426 -0.23455 -0.23030 -0.22376 -0.05166 -0.04586 -0.04161 0.04350 0.07127 0.08046 0.08645 0.09689 0.10109 0.11523 0.11729 0.12712 0.13393 0.13607 0.14885 0.15587 0.15958 0.17056 0.18068 0.18862 0.19331 0.20615 0.21365 0.22075 0.23171 0.24399 0.25010 0.26501 0.26566 0.27745 0.29021 0.29814 0.31653 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85919 0.95426 0.92149 1.10928 1.12371 1.16222 0.31707 0.32102 0.35232 1.13254 0.85913 0.98109 0.84244 1.04523 1.03665 1.29282 0.30420 0.27045 0.43076 1.17454 0.81378 0.74234 0.56682 0.82517 0.78863 0.87418 -0.01215 -0.00181 0.02540 1.17428 0.81419 0.72444 0.65340 0.90866 0.88865 0.87236 0.19497 0.12549 0.14641 1.17423 0.81424 0.72723 0.64326 0.93389 0.86986 0.88896 0.22540 0.10990 0.14736 1.17440 0.81390 0.75415 0.41457 0.88099 0.89860 0.80528 -0.12924 -0.14719 0.11210 1.17423 0.81425 0.72737 0.70178 0.93685 0.88471 0.89684 0.22698 0.17511 0.18623 1.17469 0.81397 0.80498 0.26421 0.76912 0.80990 0.84233 0.10478 0.09011 0.14926 1.17437 0.81405 0.74983 0.54693 0.90637 0.90789 0.80351 0.06639 0.21641 0.22532 1.17438 0.81404 0.75111 0.56982 0.92322 0.89440 0.79621 0.09584 0.13047 0.23254 1.17442 0.81413 0.75500 0.52860 0.91219 0.89754 0.79439 0.09047 0.04941 0.22063 1.17442 0.81413 0.75586 0.52599 0.90086 0.91236 0.78893 -0.01079 0.16112 0.19650 1.17442 0.81417 0.75563 0.53624 0.92337 0.88970 0.78921 0.13896 0.03575 0.18357 0.51381 0.24630 0.51315 0.24926 0.50543 0.23080 0.50846 0.22767 0.50911 0.25872 0.50804 0.24379 0.50908 0.27359 0.51690 0.25504 0.51168 0.21086 0.51606 0.25671 0.51556 0.25364 0.51560 0.25280 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.253022 -0.195317 0.203107 -0.502866 -0.534334 0.422442 -0.724358 0.176650 -0.411056 -0.382036 -0.236775 -0.219373 -0.241021 0.239891 0.237594 0.263776 0.263874 0.232162 0.248174 0.217326 0.228064 0.277462 0.227226 0.230803 0.231606 0.00000 1.13277182e+00 1.38166900e+00 -8.34082179e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8792 3.5119 -2.1200 5.0117 -81.4332 -74.7608 -76.4120 -11.3724 3.2447 -1.2168 -3.8979 2.7745 1.1234 -11.3724 3.2447 -1.2168 58.3743 -2.6136 0.1193 21.8928 23.4727 -19.9464 -6.5168 -1.3713 3.3773 -8.4851 -2056.3434 -710.8694 -411.8154 -116.2466 -17.6587 -25.0977 -14.5167 9.3705 5.6207 -491.6839 -417.2740 -185.0042 -11.4506 -1.1472 10.6300 0 -576.0820481 5.152E-9 8.565E-5 -2.8979804,2.0627755,0.8352049,-8.4550993,2.4123877,-0.9046307 C01 [X(C11H12O2)] 1.1327718 1.381669 -0.8340822 @ -0.000203775 -0.000154355 0.000078789 0.000021327 0.000039995 -0.000031689 0.000133588 0.000164482 -0.000362685 0.000147723 -0.000095659 0.000270707 -0.000079073 -0.000220328 0.000049224 -0.000009223 0.000058707 -0.000000238 0.000056829 0.000010256 -0.000103250 0.000096712 0.000045651 -0.000020531 -0.000141978 0.000034729 0.000035004 -0.000114953 0.000050036 0.000044558 0.000090246 -0.000017285 0.000018118 -0.000017234 -0.000096632 0.000053223 0.000054052 0.000035079 -0.000047136 -0.000039496 0.000093916 -0.000060106 -0.000010718 0.000055797 -0.000014315 -0.000018659 -0.000004390 -0.000018701 0.000007324 0.000057154 -0.000043181 -0.000057683 0.000014472 0.000057160 -0.000009290 -0.000018628 0.000074830 -0.000001327 -0.000011248 0.000018900 0.000009431 0.000007447 0.000003217 0.000016807 -0.000036350 -0.000001373 0.000019840 0.000006388 -0.000008649 0.000020111 -0.000012469 0.000001793 0.000029420 -0.000006767 0.000006331 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000088864 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29506.inp" -scrdir="/scratch/" chk=000088864-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000088864 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 16 16 12 12 12 12 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000357 0.000086 0.004211 0.001469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.010115e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 774.1445352429 154 360 154 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 25 25 25 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323004 0.000000 1.510805 3.581716 0.000000 2.404390 3.623685 1.563175 0.000000 2.400835 2.508857 2.438639 1.541606 0.000000 2.478449 4.337582 1.538455 2.582141 3.203294 0.000000 2.437844 4.661548 1.536098 2.596832 3.766834 2.543917 0.000000 1.416780 1.240269 2.402538 2.420792 1.532482 3.260814 3.597789 0.000000 3.807787 5.609446 2.557698 3.140375 4.022414 1.419457 3.204485 4.474407 0.000000 2.780409 4.282943 2.577726 3.707796 3.855773 1.416119 3.550080 3.503348 2.441737 0.000000 4.932869 6.590824 3.862686 4.470987 5.149840 2.460101 4.486801 5.556665 1.411572 2.823858 0.000000 4.191000 5.505830 3.875670 4.885836 5.020018 2.456170 4.740326 4.808987 2.817955 1.413962 2.441547 0.000000 5.091823 6.551223 4.384253 5.202147 5.575745 2.846274 5.129428 5.699755 2.449352 2.452957 1.414615 1.412573 0.000000 3.354491 4.561289 2.222910 1.100852 2.218708 2.707699 3.136784 3.370642 2.741293 3.960777 3.991819 4.909106 4.928424 0.000000 2.858409 3.979011 2.191638 1.104835 2.185593 3.490980 2.642328 2.895514 4.000990 4.643109 5.385182 5.878121 6.193340 1.791307 0.000000 2.990613 2.949640 2.926761 2.207474 1.106127 3.151881 4.408182 2.150842 3.827635 3.611330 4.725551 4.550574 5.039898 2.463304 3.088747 0.000000 3.258095 2.778969 3.398007 2.238219 1.100828 4.283686 4.555616 2.172011 5.013307 4.948682 6.148330 6.095244 6.623997 2.812240 2.455146 1.784195 0.000000 2.651121 4.591182 2.180697 2.819562 3.892746 3.500356 1.103548 3.644996 4.219817 4.449810 5.547809 5.725600 6.193524 3.537138 2.446116 4.743210 4.468042 0.000000 2.706939 4.995377 2.182139 3.546741 4.531608 2.760941 1.102630 4.069035 3.513578 3.407090 4.586468 4.506093 5.008947 4.089831 3.695835 5.083419 5.395515 1.793417 0.000000 3.414878 5.594586 2.179802 2.888875 4.300101 2.831400 1.104677 4.451621 2.970662 4.033791 4.224272 5.029410 5.114718 3.058552 2.892545 4.850242 5.052901 1.795439 1.788022 0.000000 4.209035 6.032629 2.759127 2.967089 4.135212 2.187210 3.142383 4.822410 1.097386 3.440659 2.169511 3.915246 3.437707 2.330087 3.633265 4.087884 4.991701 4.044979 3.686259 2.596570 0.000000 2.360110 3.597104 2.775332 3.951861 3.830519 2.171109 3.729464 3.061292 3.431591 1.094050 3.917846 2.181943 3.445179 4.459564 4.790333 3.712924 4.864663 4.445450 3.487552 4.458378 4.343805 0.000000 5.919342 7.579810 4.731732 5.163855 5.942380 3.449598 5.223976 6.508884 2.174777 3.919642 1.095806 3.436758 2.180756 4.504141 6.010338 5.497353 6.872466 6.265908 5.379104 4.763063 2.490637 5.013607 0.000000 4.794614 5.838411 4.750404 5.794049 5.740803 3.444448 5.608342 5.344757 3.913654 2.174347 3.436758 1.095721 2.178454 5.900546 6.782550 5.227476 6.787308 6.544343 5.256886 5.995700 5.010954 2.507570 4.345854 0.000000 6.152912 7.516649 5.479802 6.262890 6.588529 3.941848 6.186768 6.723569 3.442743 3.446579 2.182046 2.181529 1.095577 5.926762 7.262516 5.970980 7.615855 7.262059 6.012184 6.121652 4.341140 4.352098 2.515154 2.514505 0.000000 C11H12O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,13,11,12,9,10,5,4,6,8,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3,10.3,12.1/rA:25OO1CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;s1;s3;s4;s3;s3;s1s2s5;s6;s6;s9;s10;s11s12;s4;s4;s5;s5;s7;s7;s7;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4282963 0.5668349 0.5004532 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= 5253 NPrTT= 26874 LenC2= 5014 LenP2D= 17583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 9.58D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 154 154 154 154 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.814857182659 -575.776421254523 0.038435928136 -575.958940430043 -0.182519175521 -575.968837342804 -0.009896912760 -576.069571825972 -0.100734483168 -576.081222833087 -0.011651007114 -576.081872473944 -0.000649640858 -576.081956677328 -0.000084203384 -576.081965426935 -0.000008749607 -576.082053328831 -0.000087901895 -576.082053426767 -0.000000097936 -576.082053488744 -0.000000061977 -576.082053540523 -0.000000051779 -576.082053555285 -0.000000014762 -576.082053556359 -0.000000001073 -576.082053556433 -0.000000000074 -576.082053556439 -0.000000000006 -576.082053556 17 5.732069663941e+02 -2.890573083827e+03 9.671395286332e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097371. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.45D-15 1.28D-09 XBig12= 2.13D+02 5.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.45D-15 1.28D-09 XBig12= 4.84D+01 1.31D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 2.09D-01 4.49D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 7.20D-05 8.58D-04. 46 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.17D-08 1.25D-05. 3 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.91D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 7.66D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 351 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.629 -0.221 118.558 -5.789 9.176 85.814 244.520 -10.678 233.108 -21.240 32.919 147.230 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.599S 2017-06-15T21:43:25.000+02:00 -18.80119 -18.75946 -10.02767 -9.98649 -9.92568 -9.92498 -9.92251 -9.91684 -9.91596 -9.91381 -9.91324 -9.90993 -9.90096 -1.00295 -0.93908 -0.78857 -0.74657 -0.71560 -0.68238 -0.67159 -0.60885 -0.57410 -0.55522 -0.53430 -0.50055 -0.48224 -0.44702 -0.43310 -0.41543 -0.40889 -0.39438 -0.39355 -0.38259 -0.37433 -0.36887 -0.35796 -0.34978 -0.33463 -0.32493 -0.31747 -0.31451 -0.30181 -0.29599 -0.25426 -0.23455 -0.23030 -0.22376 -0.05166 -0.04586 -0.04161 0.04349 0.07127 0.08046 0.08645 0.09689 0.10109 0.11523 0.11729 0.12712 0.13393 0.13607 0.14885 0.15587 0.15958 0.17056 0.18068 0.18862 0.19331 0.20615 0.21365 0.22075 0.23171 0.24399 0.25010 0.26501 0.26566 0.27745 0.29021 0.29814 0.31653 0.32344 0.33442 0.33705 0.34960 0.35257 0.36430 0.37210 0.37388 0.38507 0.39403 0.39987 0.40400 0.41351 0.43855 0.44752 0.45902 0.46173 0.47065 0.48691 0.49249 0.51633 0.53965 0.55134 0.56773 0.60422 0.61358 0.62134 0.64465 0.66281 0.70055 0.71743 0.73685 0.78054 0.82665 0.85095 0.87455 0.89135 0.89776 0.90402 0.92137 0.94242 0.97079 0.99070 1.01603 1.03628 1.07671 1.08943 1.09479 1.11392 1.12619 1.14170 1.17635 1.20777 1.23289 1.25366 1.27270 1.34177 1.36179 1.49394 1.65986 1.75981 22.29716 22.40797 22.51073 22.54929 22.55841 22.60470 22.63376 22.64522 22.66800 22.67655 22.77249 41.51981 41.55415 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 O O C C C C C C C C C C C H H H H H H H H H H H H -0.253003 -0.195321 0.203012 -0.502842 -0.534339 0.422423 -0.724332 0.176653 -0.411048 -0.381993 -0.236779 -0.219371 -0.241020 0.239893 0.237599 0.263781 0.263876 0.232162 0.248172 0.217323 0.228065 0.277452 0.227227 0.230805 0.231605 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.253003 -0.195321 0.203012 -0.025350 -0.006682 0.422423 -0.026675 0.176653 -0.182984 -0.104541 -0.009552 0.011434 -0.009415 0.00000 -1.11919350e+00 1.40421846e+00 8.14547056e-01 1.42629032e+02 -2.21499210e-01 1.18557980e+02 -5.78906368e+00 9.17580255e+00 8.58138661e+01 -17.9138 -8.3034 -0.0006 -0.0005 0.0003 11.6039 41.8264 61.2437 108.0291 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 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 41.5615 61.2390 108.0108 159.0977 199.8591 214.6075 284.3166 293.0334 330.0407 368.7931 403.1719 481.5723 496.6223 525.6534 551.9187 612.4129 617.1757 637.8765 709.4006 719.2962 770.2052 777.2664 847.9354 858.3390 863.8675 904.5282 929.5624 981.8095 989.4920 1002.5844 1007.9361 1015.0509 1025.1710 1066.0357 1076.8014 1093.3346 1100.5449 1135.2528 1173.5348 1185.0517 1191.1663 1219.3018 1261.3688 1291.3044 1311.3092 1315.9755 1379.0318 1388.6461 1433.1680 1444.6962 1455.6280 1468.8459 1471.2818 1482.9015 1590.5237 1612.5428 1706.3640 2993.5601 3018.0877 3021.7372 3091.8787 3096.3419 3104.4233 3107.2356 3114.4196 3130.0854 3142.3938 3159.2472 3171.6581 3.8255 6.6396 3.6218 2.7197 1.2694 2.4257 2.5394 2.9051 5.6669 4.4661 2.8665 4.0535 3.1551 3.1098 3.3875 5.1287 4.6198 5.6895 1.7437 4.0797 2.0784 3.0067 2.0402 1.2498 4.6817 2.0544 1.3959 1.3724 6.0344 1.3289 1.8449 1.7748 2.4295 1.9128 2.1386 2.8451 2.0660 1.5075 1.0521 3.2505 1.1261 1.5919 2.2675 1.5450 1.4831 1.3460 7.8664 1.2131 2.2116 1.0803 1.0635 1.0714 1.1871 1.8546 6.1603 6.0612 12.6034 1.0355 1.0654 1.0632 1.0998 1.0986 1.1007 1.1009 1.0872 1.0869 1.0930 1.0965 1.0983 0.0039 0.0147 0.0249 0.0406 0.0299 0.0658 0.1209 0.1470 0.3637 0.3579 0.2745 0.5539 0.4585 0.5063 0.6080 1.1333 1.0368 1.3640 0.5170 1.2436 0.7264 1.0702 0.8643 0.5425 2.0585 0.9903 0.7106 0.7794 3.4810 0.7870 1.1043 1.0774 1.5044 1.2807 1.4610 2.0038 1.4743 1.1447 0.8537 2.6895 0.9414 1.3944 2.1256 1.5179 1.5026 1.3734 8.8140 1.3783 2.6764 1.3284 1.3277 1.3619 1.5140 2.4028 9.1819 9.2860 21.6212 5.4675 5.7178 5.7199 6.1944 6.2056 6.2502 6.2628 6.2132 6.2742 6.3588 6.4482 6.5092 1.3161 0.3773 5.1910 3.6002 0.3946 0.1928 0.2906 0.3798 1.3449 1.3231 0.0219 9.0039 1.9424 3.1169 8.2439 3.2695 2.2782 10.9355 51.5452 4.9834 44.6427 7.0040 30.1734 0.2295 77.0587 10.3492 4.3030 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