Gaussian 09 GINC-KIMIK2110 CBGUSER 000003121 EM64L-G09RevD.01 12-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5712.inp" -scrdir="/scratch/" chk=000003121.chk nprocshared=8 mem=21GB #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 000003121 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 16 16 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 26 8 4 5 8 11 6 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.3585 0.9809 1.2241 1.5405 1.5415 1.5226 1.0987 1.5345 1.0973 1.0979 1.5322 1.0979 1.0978 1.521 1.0958 1.0964 1.5217 1.0955 1.096 1.0945 1.0945 1.0946 1.0948 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24 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 9 9 9 9 9 9 10 10 10 10 10 10 26 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 111.8529 112.5604 111.7373 107.1728 109.8714 107.5633 107.6929 114.7066 109.0661 108.9616 108.7483 108.4974 106.5518 114.975 109.2396 108.5157 108.8397 108.501 106.4307 113.7344 109.905 109.1336 108.0351 108.9786 106.8202 111.2576 110.2964 109.7101 108.89 109.2711 107.3243 122.7691 112.2263 125.0001 110.8706 110.3686 110.8361 108.1897 108.3001 108.1799 111.0224 110.2301 110.9978 108.0617 108.3346 108.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 3 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 -0.273 -179.5298 -177.9766 -55.7446 60.1973 57.8365 -179.9316 -63.9897 -59.9164 62.3155 178.2574 172.7101 -64.6154 51.0317 -62.079 60.5955 176.2426 54.8802 177.5547 -66.7982 -118.767 61.996 115.5515 -63.6855 -1.3266 179.4364 -177.4287 -56.1701 60.6617 60.1673 -178.5741 -61.7423 -55.3502 65.9084 -177.2598 -178.0548 60.9968 -57.0211 59.0563 -61.892 -179.9099 -56.3684 -177.3168 64.6653 60.4022 -179.7351 -59.907 -61.8941 57.9686 177.7968 -177.6025 -57.7398 62.0884 60.2613 179.9716 -60.3009 -177.9688 -58.2585 61.469 -61.0294 58.6809 178.4084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4056 LenP2D= 14030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.12D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00285 0.00324 0.00355 0.00449 0.00479 0.00483 0.02237 0.03325 0.03474 0.03587 0.03592 0.04018 0.04065 0.04664 0.04705 0.04758 0.04856 0.04900 0.05546 0.05552 0.05580 0.05604 0.05773 0.08279 0.08312 0.08457 0.08542 0.12172 0.12181 0.12260 0.12312 0.13940 0.15925 0.16000 0.16000 0.16002 0.16006 0.16265 0.16752 0.17633 0.21600 0.21796 0.22120 0.22263 0.22620 0.24190 0.27967 0.28179 0.29090 0.29218 0.29353 0.30228 0.31977 0.33819 0.33915 0.33933 0.33991 0.34063 0.34108 0.34161 0.34198 0.34230 0.34272 0.34283 0.34293 0.34294 0.34350 0.35081 0.42652 0.50608 0.80874 RFO step: Lambda=-5.35138726D-07. 1 2 3 0.00227716 0.00000269 0.00000000 0.00000264 0.00000162 0.00000162 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 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 2.65527 1.88424 2.36720 2.94002 2.94101 2.87454 2.08988 2.92017 2.09502 2.09373 2.92001 2.09378 2.09498 2.91724 2.09441 2.09515 2.91717 2.09440 2.09516 2.09030 2.08861 2.09112 2.09110 2.08858 2.09032 1.90113 1.94133 1.91137 1.90992 1.91086 1.90892 1.88042 1.99251 1.88196 1.89632 1.90658 1.91444 1.86780 1.99324 1.89650 1.88076 1.91480 1.90648 1.86775 1.95975 1.91314 1.90952 1.90715 1.91494 1.85648 1.95982 1.91351 1.90937 1.90718 1.91500 1.85607 2.11798 1.96073 2.20447 1.93644 1.94456 1.93850 1.88131 1.87911 1.88120 1.93869 1.94433 1.93648 1.88127 1.87901 1.88134 0.00030 -3.14029 -3.05741 -0.93548 1.08315 1.11128 -3.04997 -1.03134 -0.94631 1.17562 -3.08893 3.06061 -1.07884 0.93919 -1.10779 1.03595 3.05398 0.94892 3.09265 -1.17250 -2.08484 1.05782 2.06553 -1.07500 -0.00891 3.13375 3.09262 -1.06738 0.96207 0.98433 3.10751 -1.14622 -1.05783 1.06534 3.09480 -3.09035 1.06931 -0.95978 1.05909 -1.06445 -3.09354 -0.98317 -3.10671 1.14739 1.04705 -3.13989 -1.04239 -1.07955 1.01669 3.11420 -3.10867 -1.01243 1.08508 1.04408 -3.14154 -1.04538 -3.11196 -1.01439 1.08176 -1.08328 1.01428 3.11044 0.00021 -0.00006 -0.00046 0.00001 -0.00007 -0.00004 0.00005 0.00001 0.00002 0.00004 0.00001 0.00004 0.00004 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00003 -0.00002 -0.00001 -0.00007 0.00005 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00014 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00011 -0.00030 -0.00005 -0.00009 -0.00013 -0.00002 -0.00007 -0.00015 -0.00002 -0.00002 -0.00006 -0.00013 0.00003 -0.00010 -0.00010 0.00006 -0.00012 -0.00012 -0.00010 -0.00012 -0.00010 -0.00012 -0.00009 -0.00011 0.00028 0.00017 0.00015 -0.00031 0.00022 -0.00026 0.00002 -0.00001 0.00013 0.00001 -0.00001 -0.00006 -0.00006 0.00018 0.00009 -0.00006 -0.00008 -0.00006 -0.00008 0.00019 -0.00008 -0.00007 0.00000 0.00001 -0.00006 0.00007 -0.00003 -0.00005 -0.00002 0.00000 0.00004 0.00010 -0.00009 0.00002 0.00011 -0.00008 0.00009 -0.00007 -0.00001 -0.00004 0.00008 0.00003 0.00009 -0.00009 -0.00002 -0.00009 0.00009 -0.00024 -0.00156 -0.00148 -0.00148 -0.00205 -0.00198 -0.00197 -0.00199 -0.00191 -0.00190 -0.00026 -0.00017 -0.00025 0.00019 0.00028 0.00019 0.00020 0.00029 0.00020 0.00062 0.00028 0.00017 -0.00017 0.00035 0.00001 0.00058 0.00065 0.00050 0.00042 0.00049 0.00034 0.00053 0.00060 0.00045 0.00016 0.00016 0.00016 -0.00002 -0.00002 -0.00002 0.00016 0.00016 0.00016 -0.00024 -0.00031 -0.00036 -0.00027 -0.00033 -0.00038 -0.00020 -0.00027 -0.00032 0.00004 -0.00001 -0.00004 0.00003 -0.00001 -0.00005 0.00006 0.00002 -0.00002 0.00061 -0.00008 -0.00045 0.00008 -0.00032 -0.00018 0.00018 0.00010 0.00010 0.00015 0.00002 0.00014 0.00018 -0.00014 0.00010 0.00012 -0.00009 0.00011 0.00008 0.00010 0.00014 0.00008 0.00011 0.00014 0.00011 0.00007 -0.00029 0.00009 0.00000 -0.00003 0.00011 0.00012 -0.00002 -0.00052 0.00056 0.00010 -0.00002 -0.00010 -0.00044 0.00028 0.00025 -0.00023 0.00030 -0.00014 0.00002 0.00023 0.00000 -0.00011 -0.00020 0.00005 -0.00018 0.00010 0.00007 -0.00001 -0.00010 0.00014 0.00035 -0.00063 0.00028 -0.00002 -0.00025 0.00011 0.00006 0.00005 0.00007 0.00001 -0.00019 0.00004 0.00003 0.00010 0.00002 -0.00003 -0.00021 -0.00054 -0.00081 -0.00091 -0.00038 -0.00065 -0.00075 -0.00058 -0.00085 -0.00096 0.00168 0.00129 0.00141 0.00160 0.00120 0.00132 0.00180 0.00140 0.00152 0.00211 0.00191 0.00243 0.00223 0.00223 0.00203 -0.00055 -0.00052 -0.00032 0.00006 0.00009 0.00029 0.00014 0.00017 0.00037 -0.00062 -0.00055 -0.00082 -0.00050 -0.00043 -0.00070 -0.00038 -0.00031 -0.00057 -0.00075 -0.00087 -0.00088 -0.00098 -0.00110 -0.00111 -0.00087 -0.00099 -0.00100 0.00021 0.00012 0.00005 0.00021 0.00012 0.00005 0.00031 0.00022 0.00015 0.00062 -0.00019 -0.00075 0.00002 -0.00040 -0.00030 0.00016 0.00003 -0.00005 0.00013 0.00001 0.00008 0.00006 -0.00011 0.00000 0.00002 -0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00006 0.00000 0.00034 -0.00012 0.00025 -0.00032 0.00020 -0.00015 0.00015 -0.00003 -0.00039 0.00056 0.00009 -0.00009 -0.00016 -0.00025 0.00037 0.00019 -0.00031 0.00024 -0.00022 0.00021 0.00016 -0.00007 -0.00011 -0.00019 0.00000 -0.00012 0.00007 0.00002 -0.00003 -0.00010 0.00018 0.00044 -0.00072 0.00029 0.00009 -0.00033 0.00019 -0.00001 0.00004 0.00002 0.00008 -0.00016 0.00013 -0.00006 0.00008 -0.00007 0.00006 -0.00045 -0.00210 -0.00229 -0.00239 -0.00243 -0.00262 -0.00272 -0.00257 -0.00276 -0.00286 0.00142 0.00112 0.00115 0.00179 0.00148 0.00151 0.00200 0.00169 0.00172 0.00274 0.00220 0.00260 0.00206 0.00258 0.00204 0.00003 0.00013 0.00018 0.00048 0.00059 0.00063 0.00067 0.00078 0.00082 -0.00046 -0.00039 -0.00065 -0.00052 -0.00045 -0.00071 -0.00021 -0.00015 -0.00041 -0.00100 -0.00117 -0.00123 -0.00125 -0.00143 -0.00149 -0.00108 -0.00125 -0.00132 0.00025 0.00012 0.00001 0.00024 0.00011 0.00000 0.00037 0.00024 0.00014 2.65589 1.88406 2.36645 2.94004 2.94061 2.87423 2.09005 2.92020 2.09498 2.09386 2.92002 2.09386 2.09504 2.91713 2.09441 2.09516 2.91714 2.09440 2.09512 2.09030 2.08864 2.09111 2.09109 2.08864 2.09032 1.90147 1.94121 1.91161 1.90961 1.91105 1.90877 1.88057 1.99248 1.88157 1.89688 1.90667 1.91435 1.86765 1.99299 1.89687 1.88095 1.91449 1.90672 1.86754 1.95995 1.91330 1.90945 1.90703 1.91475 1.85647 1.95970 1.91358 1.90939 1.90715 1.91489 1.85624 2.11842 1.96001 2.20476 1.93653 1.94423 1.93870 1.88130 1.87915 1.88123 1.93877 1.94417 1.93662 1.88121 1.87909 1.88127 0.00036 -3.14074 -3.05951 -0.93777 1.08077 1.10885 -3.05260 -1.03406 -0.94888 1.17286 -3.09179 3.06203 -1.07773 0.94034 -1.10600 1.03743 3.05550 0.95091 3.09434 -1.17078 -2.08210 1.06001 2.06813 -1.07294 -0.00632 3.13579 3.09265 -1.06725 0.96225 0.98481 3.10809 -1.14559 -1.05716 1.06612 3.09562 -3.09081 1.06891 -0.96044 1.05857 -1.06490 -3.09425 -0.98339 -3.10685 1.14698 1.04605 -3.14106 -1.04362 -1.08080 1.01527 3.11271 -3.10975 -1.01368 1.08376 1.04433 -3.14142 -1.04538 -3.11172 -1.01429 1.08176 -1.08291 1.01453 3.11057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000460 0.000050 0.007353 0.002277 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.984574e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 8 26 8 4 5 8 11 6 12 13 7 14 15 9 16 17 10 18 19 20 21 22 23 24 25 1.4051 0.9971 1.2527 1.5558 1.5563 1.5211 1.1059 1.5453 1.1086 1.108 1.5452 1.108 1.1086 1.5437 1.1083 1.1087 1.5437 1.1083 1.1087 1.1061 1.1052 1.1066 1.1066 1.1052 1.1062 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0005|-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 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 8 4 4 4 5 5 8 3 3 3 6 6 12 3 3 3 7 7 14 4 4 4 9 9 16 5 5 5 10 10 18 1 1 2 6 6 6 20 20 21 7 7 7 23 23 24 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 9 9 9 9 9 9 10 10 10 10 10 10 26 5 8 11 8 11 11 6 12 13 12 13 13 7 14 15 14 15 15 9 16 17 16 17 17 10 18 19 18 19 19 2 3 3 20 21 22 21 22 22 23 24 25 24 25 25 108.9265 111.2301 109.5133 109.4306 109.484 109.3728 107.74 114.1625 107.8282 108.6514 109.2392 109.6892 107.0172 114.2042 108.6616 107.7599 109.7102 109.2334 107.0144 112.2852 109.6151 109.4074 109.2715 109.7182 106.3682 112.2895 109.6363 109.399 109.2736 109.7212 106.3447 121.3515 112.3416 126.3069 110.9498 111.4151 111.0681 107.7913 107.6652 107.785 111.0789 111.4021 110.9522 107.7891 107.6596 107.7928 -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 = -0.0001|-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 = 0.0001|-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 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 26 26 5 5 5 8 8 8 11 11 11 4 4 4 8 8 8 11 11 11 4 4 5 5 11 11 3 3 3 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 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 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 3 6 12 13 6 12 13 6 12 13 7 14 15 7 14 15 7 14 15 1 2 1 2 1 2 9 16 17 9 16 17 9 16 17 10 18 19 10 18 19 10 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 0.0172 -179.9255 -175.1767 -53.599 62.0601 63.6718 -174.7505 -59.0914 -54.2197 67.358 -176.9829 175.3599 -61.8132 53.8117 -63.4715 59.3554 174.9804 54.3689 177.1958 -67.1792 -119.4524 60.6084 118.3461 -61.5931 -0.5103 179.5505 177.1943 -61.1566 55.1227 56.398 178.0471 -65.6736 -60.6094 61.0397 177.319 -177.0639 61.2667 -54.9915 60.6811 -60.9883 -177.2466 -56.3317 -178.0011 65.7407 59.9915 -179.9025 -59.7244 -61.8537 58.2523 178.4304 -178.1138 -58.0078 62.1703 59.8214 -179.9968 -59.8961 -178.3022 -58.1205 61.9802 -62.0676 58.1142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.268058 0.000000 2.393483 2.440292 0.000000 3.486783 3.085333 1.540497 0.000000 3.436854 3.061692 1.541530 2.563514 0.000000 3.619445 3.620730 2.589219 1.534535 3.953201 0.000000 3.559987 3.666276 2.591964 3.949429 1.532154 5.174850 0.000000 1.358487 1.224114 1.522633 2.535536 2.508066 3.063334 3.072363 0.000000 5.095483 4.783855 3.946926 2.558764 5.121900 1.521035 6.482669 4.456495 0.000000 5.045952 4.841037 3.924794 5.077693 2.520675 6.449891 1.521731 4.466532 7.633087 0.000000 2.379909 3.278228 1.098661 2.140003 2.146043 2.803504 2.775349 2.131263 4.226068 4.175008 0.000000 4.344127 4.092786 2.163699 1.097311 2.764411 2.154370 4.168429 3.474964 2.797523 5.115295 2.471651 0.000000 3.992484 2.899407 2.162757 1.097861 2.797981 2.151530 4.264546 2.801371 2.756734 5.224405 3.048635 1.759483 0.000000 3.910264 2.834184 2.167303 2.838266 1.097935 4.273380 2.153926 2.743752 5.282109 2.742521 3.055470 3.154029 2.628829 0.000000 4.322122 4.053085 2.157829 2.720475 1.097776 4.167785 2.149431 3.450505 5.159634 2.715756 2.501488 2.465193 3.031346 1.758528 0.000000 3.136934 3.079084 2.815085 2.168068 4.260174 1.095782 5.344907 2.696653 2.132210 6.696853 3.128766 3.064426 2.521694 4.475677 4.720646 0.000000 3.627317 4.244547 2.837503 2.158691 4.248441 1.096440 5.291519 3.425209 2.144870 6.626801 2.607322 2.486118 3.055993 4.805112 4.378754 1.760184 0.000000 3.103988 3.179350 2.860966 4.314033 2.170705 5.390467 1.095467 2.754436 6.763741 2.143620 3.138074 4.771515 4.540763 2.503459 3.063681 5.335856 5.563159 0.000000 3.566931 4.279583 2.821999 4.210520 2.163642 5.271493 1.095983 3.426702 6.636911 2.148886 2.557576 4.324531 4.766275 3.062614 2.508422 5.505641 5.158202 1.765293 0.000000 5.447404 4.666035 4.252826 2.827367 5.275772 2.167429 6.703502 4.616795 1.094528 7.761733 4.771958 3.175112 2.578167 5.206179 5.373412 2.488186 3.062951 6.925494 7.025302 0.000000 5.500143 5.409555 4.745107 3.501024 6.045047 2.161079 7.326017 5.072574 1.094472 8.557463 4.895870 3.790065 3.762285 6.253190 6.136121 2.455090 2.468436 7.536481 7.404064 1.773065 0.000000 5.756068 5.518634 4.275826 2.823051 5.274427 2.167034 6.671004 5.088996 1.094577 7.710768 4.453941 2.617300 3.107055 5.501072 5.080185 3.053392 2.503515 7.114365 6.765299 1.774387 1.772996 0.000000 5.687738 5.539106 4.219991 5.175807 2.781411 6.593059 2.170118 5.067928 7.670221 1.094760 4.373566 4.978022 5.376935 3.108682 2.521039 7.007339 6.714499 3.063398 2.504280 7.844922 8.630131 7.591405 0.000000 5.474963 5.504105 4.740941 6.016941 3.472276 7.313389 2.159938 5.112775 8.571221 1.094463 4.857218 6.092129 6.219986 3.744616 3.723220 7.495760 7.410787 2.468459 2.477223 8.740921 9.452374 8.678471 1.771811 0.000000 5.403306 4.729817 4.239667 5.252606 2.781307 6.680726 2.169725 4.631463 7.771729 1.094647 4.732883 5.364965 5.168220 2.549593 3.071352 6.865839 7.024364 2.500707 3.067129 7.745757 8.735546 7.896742 1.775017 1.772016 0.000000 0.980936 2.389134 3.266513 4.269449 4.213516 4.279292 4.223415 1.949299 5.675997 5.636844 3.357687 5.204991 4.628851 4.529885 5.174116 3.592533 4.362110 3.557932 4.310693 5.935925 5.986400 6.444583 6.388143 5.976033 5.899489 0.000000 1.8463773 0.6760269 0.5598561 -9.89091 -9.88594 -9.88549 -9.87591 -9.87573 -1.03321 -0.94543 -0.75046 -0.71058 -0.67789 -0.61025 -0.60793 -0.54696 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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 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 -18.81021 -18.75846 -10.02868 -9.91004 -9.89119 -9.89091 -9.88594 -9.88549 -9.87591 -9.87573 -1.03321 -0.94543 -0.75046 -0.71058 -0.67789 -0.61025 -0.60793 -0.54696 -0.51583 -0.51395 -0.45887 -0.42434 -0.41049 -0.40380 -0.39952 -0.38411 -0.36837 -0.35314 -0.34884 -0.33061 -0.32774 -0.31615 -0.30851 -0.29546 -0.28658 -0.28101 -0.27868 -0.27718 -0.26921 -0.22739 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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 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 H 1S|2S|12 H 1S|2S|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 1.13231 0.85940 0.95406 0.86566 1.26002 1.02060 1.19287 0.50823 0.20751 0.39626 1.13248 0.85921 0.97425 0.83348 1.02136 1.28646 1.09340 0.37089 0.41860 0.23148 1.17426 0.81404 0.72660 0.57864 0.88353 0.83771 0.92975 0.00731 0.00999 0.11892 1.17427 0.81418 0.72505 0.62840 0.85392 0.89380 0.92300 0.04243 0.17569 0.18662 1.17428 0.81417 0.72517 0.62835 0.85372 0.89739 0.91950 0.04168 0.17861 0.18554 1.17425 0.81425 0.72487 0.59804 0.85973 0.90594 0.91292 0.04002 0.16326 0.17316 1.17425 0.81425 0.72515 0.59750 0.86051 0.90616 0.91239 0.04504 0.16273 0.17363 1.17461 0.81386 0.80899 0.25384 0.71262 0.91101 0.82925 0.19382 0.11459 0.07893 1.17421 0.81434 0.72615 0.67510 0.89177 0.91247 0.92019 0.16253 0.20250 0.22063 1.17422 0.81433 0.72623 0.67415 0.89446 0.90950 0.91971 0.16808 0.19973 0.21922 0.51625 0.26259 0.51769 0.27827 0.51538 0.27030 0.51535 0.26305 0.51764 0.28088 0.52065 0.26297 0.51908 0.27948 0.52042 0.26255 0.51889 0.27783 0.51504 0.26769 0.51542 0.26514 0.51551 0.27541 0.51545 0.27490 0.51569 0.26423 0.51510 0.26791 0.47961 0.14947 0.0653 0.4110 1.5321 1.5876 -61.5148 -57.3720 -68.0993 -0.1445 -0.2118 -2.6517 0.8139 4.9567 -5.7706 -0.1445 -0.2118 -2.6517 -0.5284 -45.2287 0.3794 0.4625 -10.2490 0.6839 0.1753 4.5728 10.2597 0.2422 -2085.7307 -479.3468 -220.5785 0.0755 0.0978 -2.3612 -16.9219 0.0773 2.6755 -453.2367 -379.0792 -154.4379 6.7215 -0.3148 -0.3838 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318418 0.000000 2.431695 2.477811 0.000000 3.513395 3.075535 1.555790 0.000000 3.504245 3.082493 1.556317 2.568302 0.000000 3.648919 3.678165 2.603180 1.545286 3.967539 0.000000 3.630443 3.687266 2.604168 3.967858 1.545205 5.199876 0.000000 1.405110 1.252667 1.521139 2.513034 2.513012 3.085624 3.084195 0.000000 5.157458 4.875807 3.970508 2.565206 5.128918 1.543736 6.505599 4.507650 0.000000 5.139074 4.888553 3.971287 5.128912 2.565174 6.505188 1.543701 4.507588 7.680393 0.000000 2.404900 3.318763 1.105919 2.188216 2.187931 2.808969 2.810378 2.135903 4.237373 4.237458 0.000000 4.398399 4.074487 2.169265 1.108639 2.728885 2.178532 4.164486 3.458208 2.776900 5.128921 2.544757 0.000000 3.970762 2.816139 2.179582 1.107954 2.810439 2.183838 4.274080 2.731160 2.817091 5.280345 3.092853 1.782021 0.000000 3.965129 2.826479 2.180197 2.808674 1.107979 4.273638 2.184057 2.733412 5.278625 2.817989 3.092901 3.073397 2.595499 0.000000 4.390034 4.080170 2.168806 2.729605 1.108617 4.163373 2.178372 3.457804 5.129582 2.776270 2.542108 2.421729 3.078388 1.781992 0.000000 3.177455 3.168678 2.863362 2.183153 4.314849 1.108316 5.410052 2.754445 2.177352 6.794440 3.157311 3.095218 2.523986 4.514124 4.757961 0.000000 3.627602 4.286663 2.813535 2.180759 4.231544 1.108704 5.278752 3.424237 2.183410 6.640570 2.564987 2.545818 3.096985 4.783434 4.343790 1.774870 0.000000 3.158438 3.179376 2.865604 4.315301 2.183350 5.411453 1.108309 2.754133 6.795041 2.177343 3.161291 4.759001 4.512740 2.524222 3.095263 5.393955 5.549531 0.000000 3.605269 4.291577 2.813476 4.232317 2.180582 5.277976 1.108708 3.420056 6.641522 2.183420 2.565443 4.347540 4.784149 3.097044 2.545986 5.545613 5.121644 1.774595 0.000000 5.526835 4.770188 4.300623 2.830370 5.304426 2.197218 6.750514 4.684423 1.106141 7.836213 4.808902 3.132248 2.630657 5.220401 5.366439 2.540711 3.108530 6.979219 7.056569 0.000000 5.599887 5.550138 4.796622 3.530330 6.080772 2.202415 7.381299 5.168839 1.105244 8.632877 4.927459 3.797095 3.829409 6.279617 6.126099 2.524036 2.529584 7.606719 7.435352 1.786677 0.000000 5.806286 5.585381 4.272379 2.830264 5.240595 2.199043 6.650715 5.115499 1.106575 7.707160 4.446132 2.586401 3.187658 5.459461 5.003401 3.105541 2.551723 7.107186 6.732695 1.786317 1.786957 0.000000 5.788759 5.597568 4.273031 5.241690 2.831185 6.650178 2.199139 5.115456 7.708221 1.106561 4.444600 5.003943 5.464182 3.190092 2.586819 7.106495 6.729811 3.105589 2.551223 7.910419 8.689075 7.575657 0.000000 5.577919 5.561887 4.797371 6.080845 3.530160 7.380992 2.202208 5.167533 8.633089 1.105228 4.928338 6.126554 6.280394 3.829656 3.796934 7.605335 7.435345 2.522993 2.530063 8.830437 9.544676 8.689118 1.786980 0.000000 5.512209 4.785972 4.301448 5.303143 2.829658 6.749968 2.197225 4.686425 7.834774 1.106151 4.809120 5.362468 5.220903 2.630896 3.130202 6.980130 7.055571 2.541576 3.108584 7.834420 8.829596 7.906233 1.786250 1.786690 0.000000 0.997099 2.383633 3.293065 4.269315 4.261255 4.304876 4.287317 1.969113 5.737517 5.719709 3.392730 5.236251 4.555294 4.550680 5.228916 3.622490 4.381607 3.603384 4.360217 6.001549 6.098311 6.498308 6.481622 6.075950 5.987818 0.000000 1.7827928 0.6673057 0.5507669 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 4053 LenP2D= 13982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.968059491703 -464.085191637302 -0.117132145600 -464.189364071856 -0.104172434554 -463.360049578038 0.829314493818 -464.209895289950 -0.849845711912 -464.300482039546 -0.090586749597 -464.302624583692 -0.002142544146 -464.302804477826 -0.000179894134 -464.302819361160 -0.000014883334 -464.302889330615 -0.000069969455 -464.302888787063 0.000000543552 -464.302889478021 -0.000000690958 -464.302889485624 -0.000000007603 -464.302889491451 -0.000000005827 -464.302889491893 -0.000000000442 -464.302889491910 -0.000000000017 -464.302889491908 0.000000000002 -464.302889492 17 4.624959275140e+02 -2.199354911044e+03 7.143726897292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.56842275e-02 1.61702032e-01 6.02757242e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000717006 -0.007761966 0.030538028 -0.001343445 -0.015592291 -0.042364072 0.000617876 0.000988110 0.010369760 -0.003259892 -0.003103476 -0.007373821 -0.000966841 -0.001173658 -0.003271065 0.004593383 -0.002627047 0.002869529 -0.004221267 0.001253490 -0.000603640 -0.000803997 0.034065533 0.013559221 -0.001215320 0.002223571 -0.000688898 0.004520266 -0.000680590 0.000808855 0.000530084 -0.002586324 0.006160067 0.002538404 0.006486619 0.002568140 0.000651413 0.000319536 -0.007526026 -0.000887120 -0.000490641 -0.007081062 -0.001723146 0.006708724 0.002088246 0.001458585 -0.008235244 -0.001244392 0.000718461 -0.001587609 0.008240999 -0.000478299 -0.008074145 -0.000862745 -0.000992243 -0.001472722 0.007981872 -0.001246313 0.000642028 -0.007299106 -0.006731132 -0.001773723 0.001701056 -0.001398474 0.007708732 0.001110103 0.000426849 0.007342680 0.001190967 0.007452280 -0.001177765 0.001495371 0.001002330 0.000554195 -0.007152357 0.000040554 -0.011956016 -0.005215028 0.042364072 0.008549683 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.308805409412 -464.308858457420 -0.000053048008 -464.308853584309 0.000004873111 -464.308858976714 -0.000005392405 -464.308889566934 -0.000030590221 -464.308889612420 -0.000000045486 -464.308889618372 -0.000000005952 -464.308889634421 -0.000000016049 -464.308889638066 -0.000000003645 -464.308889638248 -0.000000000183 -464.308889638257 -0.000000000008 -464.308889638 11 4.619272112107e+02 -2.187444764029e+03 7.087858017047e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39780005. IVT= 72722 IEndB= 72722 NGot= 2818572288 MDV= 2779968536 LenX= 2779968536 LenY= 2779950671 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= 8778 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 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 -18.809338 -18.763557 -10.032122 -9.917788 -9.897575 -9.897377 -9.892157 -9.892104 -9.881696 -9.881623 -1.013232 -0.932233 -0.748600 -0.705166 -0.673286 -0.607614 -0.599777 -0.544721 -0.515310 -0.506648 -0.458643 -0.417007 -0.410309 -0.399576 -0.393672 -0.382681 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125 126 127 128 129 130 131 132 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 H 1S|2S|12 H 1S|2S|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 1.13240 0.85932 0.95706 0.88843 1.25931 1.00526 1.17218 0.51582 0.22093 0.40456 1.13254 0.85915 0.97699 0.84827 1.02023 1.27825 1.07718 0.37909 0.42504 0.24247 1.17430 0.81405 0.72662 0.58916 0.87861 0.83107 0.92519 0.01653 0.01125 0.13375 1.17432 0.81419 0.72406 0.64309 0.84593 0.89111 0.91378 0.04332 0.17624 0.17690 1.17432 0.81419 0.72413 0.64300 0.84614 0.89071 0.91368 0.04326 0.17602 0.17727 1.17429 0.81427 0.72336 0.61533 0.85154 0.89888 0.90493 0.04409 0.16098 0.17066 1.17429 0.81427 0.72335 0.61530 0.85146 0.89872 0.90525 0.04433 0.16031 0.17097 1.17473 0.81383 0.81106 0.28307 0.69591 0.89635 0.81415 0.19963 0.10493 0.07173 1.17426 0.81436 0.72441 0.68892 0.88545 0.90201 0.91316 0.16931 0.20239 0.22264 1.17426 0.81436 0.72440 0.68888 0.88584 0.90170 0.91310 0.16996 0.20187 0.22248 0.51232 0.25862 0.51315 0.29006 0.51083 0.27057 0.51088 0.27068 0.51314 0.28991 0.51499 0.27091 0.51382 0.28804 0.51501 0.27094 0.51379 0.28786 0.51060 0.27415 0.51113 0.27082 0.51079 0.28139 0.51079 0.28132 0.51113 0.27079 0.51061 0.27425 0.47395 0.15636 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.415265 -0.239205 -0.100533 -0.402939 -0.402723 -0.358323 -0.358270 0.134627 -0.696913 -0.696866 0.229058 0.196796 0.218599 0.218441 0.196943 0.214098 0.198144 0.214051 0.198350 0.215247 0.218050 0.207822 0.207893 0.218079 0.215143 0.369694 0.00000 6.09815659e-03 2.64118338e-01 5.39426957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0155 0.6713 1.3711 1.5267 -61.4906 -58.1154 -68.3539 -0.0534 -0.0435 -2.3618 1.1627 4.5379 -5.7006 -0.0534 -0.0435 -2.3618 -0.4054 -43.1969 -0.0509 0.1000 -8.8300 0.0055 -0.1833 5.6922 8.6115 0.0621 -2099.2064 -497.5832 -226.5728 -1.7254 1.3851 -2.8942 -13.3611 1.3183 3.5427 -461.3534 -384.9127 -162.0386 5.7403 0.4942 -0.5045 0 -464.3088896 6.382E-9 9.832E-5 0.8644485,3.3738335,-4.2382819,-0.0396646,-0.0323521,-1.7559235 C01 [X(C8H16O2)] 0.0060982 0.2641183 0.539427 @ -0.000016987 -0.000127584 0.000153025 0.000000749 0.000178640 0.000422525 0.000068370 -0.000071300 0.000006059 0.000026111 -0.000026025 0.000031602 -0.000125468 -0.000024604 0.000047264 -0.000001317 -0.000016511 -0.000056195 -0.000015086 -0.000063519 0.000004678 0.000037479 -0.000039054 -0.000658314 0.000037318 0.000015129 0.000001742 -0.000041468 0.000020760 -0.000019157 -0.000001410 0.000017901 0.000052813 0.000024140 0.000014420 0.000012322 -0.000036789 0.000036800 -0.000044400 0.000037075 0.000025599 -0.000037093 0.000003977 0.000044317 -0.000009805 -0.000017258 -0.000026332 0.000007772 0.000000988 0.000015367 0.000022990 0.000004726 -0.000019261 -0.000008411 0.000003104 0.000014514 0.000010119 -0.000002449 0.000008714 -0.000016528 -0.000013626 -0.000029027 0.000014061 -0.000013287 0.000013702 0.000006985 0.000006494 0.000013292 0.000012922 0.000027251 -0.000018347 0.000014643 0.000010983 -0.000000577 -0.000015884 -0.000003617 0.000042985 0.000044263 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2102 CBGUSER 000003121 EM64L-G09RevD.01 12-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7308.inp" -scrdir="/scratch/" chk=000003121-Freq.chk nprocshared=8 mem=21GB #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 000003121 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 16 16 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000653 0.000098 0.022131 0.005780 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.091597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.4228616395 132 304 132 40 40 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 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318418 0.000000 2.431695 2.477812 0.000000 3.513395 3.075535 1.555790 0.000000 3.504244 3.082494 1.556316 2.568302 0.000000 3.648919 3.678165 2.603180 1.545285 3.967538 0.000000 3.630443 3.687267 2.604167 3.967858 1.545205 5.199875 0.000000 1.405110 1.252668 1.521139 2.513034 2.513012 3.085624 3.084194 0.000000 5.157458 4.875807 3.970508 2.565205 5.128918 1.543736 6.505599 4.507650 0.000000 5.139074 4.888553 3.971286 5.128912 2.565174 6.505187 1.543701 4.507588 7.680392 0.000000 2.404900 3.318764 1.105919 2.188216 2.187931 2.808969 2.810377 2.135903 4.237372 4.237458 0.000000 4.398399 4.074487 2.169265 1.108639 2.728885 2.178532 4.164485 3.458208 2.776899 5.128920 2.544756 0.000000 3.970761 2.816139 2.179582 1.107954 2.810438 2.183837 4.274079 2.731159 2.817091 5.280344 3.092852 1.782020 0.000000 3.965129 2.826480 2.180196 2.808675 1.107980 4.273638 2.184057 2.733412 5.278625 2.817989 3.092901 3.073396 2.595499 0.000000 4.390033 4.080171 2.168806 2.729605 1.108617 4.163373 2.178372 3.457804 5.129582 2.776270 2.542108 2.421729 3.078388 1.781992 0.000000 3.177455 3.168678 2.863363 2.183152 4.314849 1.108316 5.410051 2.754445 2.177352 6.794439 3.157311 3.095218 2.523985 4.514123 4.757961 0.000000 3.627602 4.286664 2.813536 2.180758 4.231544 1.108704 5.278752 3.424236 2.183409 6.640569 2.564987 2.545818 3.096985 4.783433 4.343790 1.774869 0.000000 3.158438 3.179376 2.865604 4.315302 2.183350 5.411452 1.108309 2.754133 6.795041 2.177343 3.161291 4.759001 4.512740 2.524223 3.095263 5.393954 5.549531 0.000000 3.605269 4.291577 2.813475 4.232317 2.180582 5.277975 1.108708 3.420055 6.641522 2.183420 2.565443 4.347540 4.784148 3.097044 2.545986 5.545613 5.121644 1.774594 0.000000 5.526836 4.770189 4.300624 2.830371 5.304426 2.197219 6.750514 4.684424 1.106142 7.836213 4.808902 3.132249 2.630657 5.220401 5.366439 2.540711 3.108530 6.979220 7.056569 0.000000 5.599886 5.550138 4.796623 3.530330 6.080772 2.202415 7.381299 5.168839 1.105244 8.632877 4.927459 3.797095 3.829409 6.279617 6.126099 2.524036 2.529584 7.606719 7.435352 1.786678 0.000000 5.806286 5.585381 4.272379 2.830264 5.240595 2.199044 6.650715 5.115499 1.106574 7.707160 4.446132 2.586402 3.187659 5.459462 5.003401 3.105541 2.551723 7.107187 6.732695 1.786317 1.786957 0.000000 5.788759 5.597569 4.273031 5.241690 2.831186 6.650178 2.199139 5.115456 7.708221 1.106561 4.444600 5.003943 5.464182 3.190092 2.586820 7.106495 6.729811 3.105589 2.551223 7.910420 8.689075 7.575658 0.000000 5.577919 5.561887 4.797371 6.080845 3.530160 7.380991 2.202208 5.167532 8.633089 1.105229 4.928337 6.126554 6.280393 3.829655 3.796934 7.605335 7.435345 2.522993 2.530063 8.830437 9.544676 8.689118 1.786979 0.000000 5.512209 4.785972 4.301447 5.303144 2.829659 6.749968 2.197225 4.686425 7.834774 1.106151 4.809120 5.362468 5.220903 2.630896 3.130202 6.980130 7.055571 2.541577 3.108584 7.834420 8.829595 7.906234 1.786250 1.786690 0.000000 0.997099 2.383633 3.293065 4.269315 4.261254 4.304876 4.287316 1.969113 5.737517 5.719709 3.392730 5.236250 4.555293 4.550680 5.228915 3.622490 4.381607 3.603383 4.360216 6.001549 6.098311 6.498308 6.481622 6.075949 5.987817 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:9,10,6,7,4,5,3,8,1,2/E:(1,2)(3,4)(5,6)/CRV:8.3,10.1/rA:26OO1CCCCCC3CCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7827925 0.6673058 0.5507669 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= 4278 NPrTT= 21168 LenC2= 4053 LenP2D= 13982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 131 131 131 131 131 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.988358361323 -464.097635919891 -0.109277558568 -464.174492222102 -0.076856302211 -463.485413553638 0.689078668464 -464.243256167800 -0.757842614162 -464.303180756959 -0.059924589159 -464.308334354529 -0.005153597570 -464.308837960816 -0.000503606287 -464.308858223648 -0.000020262832 -464.308894252644 -0.000036028996 -464.308893901584 0.000000351060 -464.308894362618 -0.000000461034 -464.308894375351 -0.000000012733 -464.308894382380 -0.000000007029 -464.308894383256 -0.000000000876 -464.308894383265 -0.000000000009 -464.308894383265 0.000000000000 -464.308894383 17 4.619271919155e+02 -2.187444756673e+03 7.087858087346e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780229. IVT= 72946 IEndB= 72946 NGot= 2818572288 MDV= 2779968312 LenX= 2779968312 LenY= 2779950447 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714870. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 1.00D+02 4.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 6.85D+01 2.52D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 1.49D-01 4.79D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 5.88D-05 8.79D-04. 30 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 1.78D-09 8.72D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 8.50D-14 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 345 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.656 0.023 92.091 -0.085 -1.241 82.414 127.976 0.050 145.695 -0.353 0.174 162.812 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.700S 2017-04-12T22:31:34.000+02:00 -18.80934 -18.76356 -10.03212 -9.91779 -9.89758 -9.89738 -9.89216 -9.89210 -9.88170 -9.88162 -1.01323 -0.93223 -0.74860 -0.70517 -0.67329 -0.60761 -0.59978 -0.54472 -0.51531 -0.50665 -0.45864 -0.41701 -0.41031 -0.39958 -0.39367 -0.38268 -0.36313 -0.34980 -0.34740 -0.32927 -0.32878 -0.31720 -0.31056 -0.29610 -0.28819 -0.28374 -0.28140 -0.27435 -0.26859 -0.22967 -0.04960 0.03820 0.08648 0.09038 0.09324 0.10914 0.11688 0.12249 0.13964 0.14012 0.14800 0.15712 0.16029 0.16904 0.17859 0.18060 0.18093 0.19209 0.19332 0.20116 0.20903 0.22792 0.23705 0.23963 0.25392 0.25404 0.27103 0.27343 0.28701 0.29199 0.30047 0.30642 0.32826 0.35527 0.36266 0.36947 0.37027 0.38667 0.41635 0.42042 0.43872 0.44647 0.48104 0.48359 0.50973 0.51259 0.53005 0.54396 0.56204 0.62009 0.66468 0.70378 0.71763 0.74559 0.81877 0.82968 0.83573 0.87385 0.88267 0.94053 0.96707 0.96934 1.00864 1.01713 1.02999 1.04497 1.05852 1.07562 1.08468 1.09256 1.10147 1.14922 1.17637 1.17805 1.20770 1.21352 1.23248 1.28125 1.36785 1.50188 1.65084 1.71448 22.39882 22.52443 22.56373 22.61207 22.63491 22.66215 22.66972 22.68291 41.46364 41.54435 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.415268 -0.239191 -0.100563 -0.402890 -0.402677 -0.358352 -0.358296 0.134597 -0.696907 -0.696861 0.229057 0.196790 0.218594 0.218436 0.196938 0.214106 0.198150 0.214059 0.198355 0.215247 0.218049 0.207822 0.207893 0.218078 0.215144 0.369691 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.045577 -0.239191 0.128494 0.012494 0.012697 0.053903 0.054118 0.134597 -0.055789 -0.055746 0.00000 5.91470670e-03 -2.40880357e-01 -5.50191089e-01 1.03655637e+02 2.32076586e-02 9.20910713e+01 -8.50083472e-02 -1.24076363e+00 8.24136066e+01 -0.0003 0.0005 0.0008 8.4129 9.9472 12.7457 30.8270 64.1571 67.9198 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 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 30.8095 64.1136 67.9187 76.1960 91.9935 96.7083 184.8186 234.2500 235.2683 251.1698 258.0473 292.5513 340.7951 458.0199 487.5825 585.9902 638.1683 718.8487 727.8374 751.0131 775.8994 858.5500 875.0907 909.5347 919.6428 998.7432 1024.5579 1045.7152 1056.4127 1065.3476 1080.6016 1113.7096 1126.0100 1142.4105 1220.4133 1224.2274 1250.5936 1253.7481 1288.3246 1289.6690 1301.8681 1315.2543 1346.4939 1357.0503 1375.3760 1390.6264 1391.2829 1456.2490 1463.7312 1471.1931 1472.4618 1478.6103 1478.7961 1485.0023 1485.8492 1655.2724 2969.4360 2969.9631 2974.2347 2974.5934 2977.8601 2980.9996 3011.2989 3012.3703 3021.8591 3042.0270 3052.1914 3070.9005 3071.7265 3074.9823 3075.2094 3492.1726 7.6395 3.1168 1.5832 1.6552 3.9900 3.2593 2.4427 1.1351 1.1290 2.6971 3.3482 3.6452 3.6662 3.0979 3.2955 3.2725 1.2518 1.6588 1.4946 1.7807 1.6150 1.2891 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