Gaussian 09 GINC-KIMIK2132 CBGUSER 000077785 EM64L-G09RevD.01 11-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:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21349.inp" -scrdir="/scratch/" chk=000077785.chk nprocshared=8 mem=31GB #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 000077785 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 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 13 8 11 13 4 6 14 15 5 10 7 9 8 16 17 8 18 19 11 20 12 21 12 22 23 24 25 1.231 1.3612 1.4268 1.5065 1.5212 1.0964 1.0971 1.4063 1.4026 1.5078 1.4035 1.508 1.0949 1.0958 1.5108 1.096 1.0957 1.3946 1.0879 1.3945 1.0873 1.3919 1.0846 1.095 1.0954 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 6 6 14 3 3 5 4 4 7 3 3 3 8 8 16 5 5 5 8 8 18 1 1 6 5 5 11 4 4 12 2 2 9 10 10 11 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 13 6 14 15 14 15 15 5 10 10 7 9 9 8 16 17 16 17 17 8 18 19 18 19 19 6 7 7 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 117.0654 111.9387 110.2099 108.1145 108.6952 110.0582 107.7379 120.7433 119.6158 119.5844 122.0172 119.2627 118.72 109.3965 110.0608 111.5644 109.3834 108.1704 108.2177 114.2562 108.856 109.1558 107.7894 107.2568 109.442 121.4263 121.2244 117.1366 120.6715 119.8168 119.5117 120.5411 120.2452 119.2136 119.976 120.0605 119.9632 119.9663 116.1499 123.8837 107.1684 111.5599 111.547 106.9741 106.9701 112.2674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 11 11 11 6 6 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 10 10 3 3 5 5 4 4 4 9 9 9 4 4 7 7 3 3 16 16 17 17 5 5 18 18 19 19 5 5 20 20 4 4 21 21 2 2 9 9 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 10 10 10 10 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 9 12 23 24 25 5 10 5 10 5 10 8 16 17 8 16 17 8 16 17 7 9 7 9 12 21 12 21 8 18 19 8 18 19 11 20 11 20 1 7 1 7 1 7 1 6 1 6 1 6 2 12 2 12 11 22 11 22 10 22 10 22 -179.8184 -0.0042 179.8951 63.1121 -63.3339 29.9181 -152.8279 151.016 -31.73 -91.4674 85.7866 -53.5512 -173.7603 66.0948 -175.521 64.2699 -55.875 66.707 -53.5021 -173.647 -1.4795 178.4039 -178.7343 1.1491 -178.4825 1.5641 -1.1963 178.8502 -1.4889 119.0413 -121.5537 178.6271 -60.8427 58.5623 -0.445 179.6416 179.4422 -0.4711 -132.0524 53.186 -11.4297 173.8088 106.2341 -68.5275 159.7859 -25.4413 38.6637 -146.5635 -79.0929 95.6799 179.5817 -0.2327 -0.5047 179.681 0.5194 -179.6239 -179.5267 0.3301 -179.6155 0.5394 0.1987 -179.6464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 150 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= 4906 LenP2D= 17141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.33D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00354 0.01121 0.01311 0.01341 0.01612 0.02000 0.02097 0.02121 0.02160 0.02175 0.02184 0.02205 0.02250 0.02719 0.04290 0.04431 0.05334 0.05648 0.06144 0.08269 0.08964 0.09371 0.09589 0.10097 0.10700 0.11206 0.12102 0.13974 0.14592 0.15995 0.16005 0.16048 0.16494 0.18557 0.20797 0.21073 0.22598 0.22902 0.23690 0.24542 0.24918 0.27212 0.27765 0.29131 0.30231 0.30853 0.31931 0.33690 0.33859 0.34036 0.34106 0.34143 0.34201 0.34207 0.34370 0.34455 0.35071 0.35121 0.35583 0.36940 0.40197 0.41911 0.44007 0.45804 0.46696 0.47176 0.54029 0.88392 RFO step: Lambda=-9.67764270D-08. 1 2 0.00045061 0.00000017 0.00000522 0.00000521 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 2.37826 2.65527 2.76725 2.87380 2.92664 2.08796 2.09816 2.69482 2.66451 2.87189 2.65975 2.89186 2.08785 2.09738 2.90489 2.10520 2.08543 2.67827 2.06934 2.67398 2.07254 2.67607 2.06716 2.07847 2.09311 2.09310 2.04897 1.92837 1.93155 1.92485 1.91892 1.90094 1.85777 2.05972 2.14782 2.07547 2.07020 2.09603 2.11677 1.97237 1.96438 1.90808 1.89019 1.86224 1.86056 1.99531 1.90931 1.96672 1.83878 1.89560 1.84813 2.13040 2.11474 2.03797 2.10003 2.11662 2.06654 2.12115 2.08362 2.07841 2.00969 2.17589 2.09760 2.07602 2.08954 2.11759 1.83488 1.94353 1.94349 1.91422 1.91420 1.91210 -3.13955 -0.00042 3.14039 1.06866 -1.07110 0.74609 -2.37575 2.87569 -0.24614 -1.35647 1.80487 -0.92433 -3.07235 1.14681 -3.06135 1.07381 -0.99021 1.19248 -0.95555 -3.01957 0.04252 -3.11919 -3.11799 0.00348 3.12781 -0.01168 0.00614 -3.13335 -0.64741 1.40951 -2.82289 2.51456 -1.71171 0.33907 -0.00929 3.13453 3.11163 -0.02774 -2.78499 0.34401 -0.59635 2.53265 1.40063 -1.75355 -2.72825 0.42581 1.45819 -1.67094 -0.51547 2.63859 -3.13835 0.00558 0.00108 -3.13818 -0.00979 3.14053 3.12970 -0.00316 -3.13515 -0.00244 0.00387 3.13658 0.00002 -0.00007 -0.00008 -0.00004 0.00009 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00003 0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00026 -0.00033 -0.00007 0.00029 0.00002 0.00000 -0.00001 -0.00005 0.00012 -0.00006 0.00010 -0.00001 -0.00013 0.00016 -0.00012 -0.00004 0.00006 0.00000 -0.00001 0.00002 0.00007 0.00001 -0.00002 0.00008 0.00008 0.00008 -0.00010 0.00007 0.00012 -0.00003 -0.00016 0.00010 -0.00013 0.00016 -0.00003 -0.00020 0.00011 0.00009 -0.00029 -0.00020 0.00013 -0.00019 0.00030 0.00030 -0.00045 -0.00010 0.00018 -0.00008 0.00019 0.00030 0.00002 -0.00002 0.00000 -0.00006 0.00003 0.00003 -0.00002 0.00004 -0.00003 0.00009 -0.00004 -0.00005 0.00005 0.00012 -0.00017 0.00022 0.00012 0.00011 -0.00004 -0.00003 -0.00036 -0.00001 -0.00017 0.00010 -0.00005 0.00026 0.00070 0.00092 0.00065 0.00086 0.00089 0.00111 -0.00012 0.00050 0.00016 -0.00013 0.00050 0.00016 -0.00014 0.00049 0.00015 0.00013 0.00013 -0.00007 -0.00008 -0.00022 -0.00022 0.00000 -0.00001 -0.00132 -0.00179 -0.00137 -0.00131 -0.00178 -0.00137 0.00012 0.00008 0.00012 0.00007 -0.00176 -0.00114 -0.00236 -0.00174 -0.00195 -0.00133 0.00238 0.00177 0.00283 0.00221 0.00244 0.00183 -0.00025 -0.00009 -0.00020 -0.00005 0.00002 0.00005 0.00003 0.00006 0.00019 0.00016 0.00002 -0.00001 -0.00002 0.00000 -0.00005 -0.00012 0.00016 -0.00005 -0.00002 -0.00004 0.00004 0.00006 -0.00001 -0.00007 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00010 0.00001 0.00003 0.00005 -0.00010 -0.00005 0.00007 -0.00002 0.00003 -0.00001 0.00013 -0.00001 -0.00012 -0.00024 -0.00014 0.00004 0.00010 0.00014 0.00013 0.00014 0.00004 -0.00025 0.00025 -0.00018 0.00003 -0.00003 -0.00005 0.00008 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00001 -0.00053 -0.00017 0.00002 0.00005 0.00001 -0.00009 -0.00020 -0.00019 -0.00030 -0.00006 -0.00017 -0.00066 -0.00050 -0.00061 -0.00063 -0.00048 -0.00058 -0.00063 -0.00047 -0.00058 0.00009 0.00011 0.00019 0.00021 -0.00014 -0.00004 -0.00025 -0.00016 0.00068 0.00111 0.00103 0.00066 0.00109 0.00100 -0.00004 0.00000 -0.00002 0.00003 0.00153 0.00137 0.00127 0.00110 0.00153 0.00137 -0.00163 -0.00146 -0.00193 -0.00177 -0.00201 -0.00185 0.00024 -0.00010 0.00020 -0.00014 0.00011 0.00001 0.00002 -0.00008 -0.00031 -0.00021 0.00007 0.00017 0.00002 -0.00026 -0.00038 -0.00019 0.00045 -0.00003 -0.00002 -0.00005 -0.00001 0.00017 -0.00008 0.00003 0.00003 -0.00020 0.00021 -0.00012 -0.00005 0.00008 -0.00001 -0.00004 0.00001 0.00006 0.00001 -0.00002 0.00008 0.00008 0.00018 -0.00007 0.00010 0.00017 -0.00014 -0.00022 0.00017 -0.00015 0.00019 -0.00004 -0.00006 0.00009 -0.00003 -0.00050 -0.00034 0.00017 -0.00010 0.00043 0.00044 -0.00029 -0.00006 -0.00008 0.00016 0.00000 0.00033 -0.00002 -0.00009 0.00012 -0.00003 0.00004 -0.00001 0.00001 0.00002 -0.00002 0.00011 -0.00006 -0.00006 0.00003 0.00013 -0.00017 0.00023 0.00009 0.00016 -0.00006 -0.00006 -0.00035 -0.00053 -0.00034 0.00012 0.00000 0.00027 0.00062 0.00072 0.00046 0.00056 0.00083 0.00093 -0.00078 0.00000 -0.00044 -0.00076 0.00002 -0.00042 -0.00076 0.00002 -0.00043 0.00022 0.00023 0.00012 0.00013 -0.00035 -0.00027 -0.00025 -0.00016 -0.00065 -0.00067 -0.00035 -0.00067 -0.00069 -0.00037 0.00009 0.00008 0.00010 0.00010 -0.00022 0.00023 -0.00110 -0.00064 -0.00042 0.00004 0.00076 0.00031 0.00089 0.00044 0.00044 -0.00002 -0.00001 -0.00020 0.00000 -0.00019 0.00014 0.00007 0.00005 -0.00002 -0.00012 -0.00005 0.00009 0.00016 2.37828 2.65501 2.76687 2.87361 2.92710 2.08793 2.09815 2.69478 2.66450 2.87207 2.65967 2.89189 2.08787 2.09718 2.90510 2.10508 2.08538 2.67835 2.06933 2.67394 2.07255 2.67612 2.06717 2.07845 2.09319 2.09317 2.04915 1.92829 1.93164 1.92502 1.91878 1.90072 1.85794 2.05957 2.14802 2.07543 2.07014 2.09613 2.11674 1.97187 1.96404 1.90824 1.89009 1.86267 1.86100 1.99502 1.90925 1.96664 1.83894 1.89561 1.84846 2.13038 2.11464 2.03809 2.09999 2.11666 2.06653 2.12116 2.08364 2.07839 2.00980 2.17584 2.09755 2.07606 2.08967 2.11742 1.83511 1.94362 1.94365 1.91416 1.91415 1.91175 -3.14009 -0.00076 3.14051 1.06866 -1.07083 0.74671 -2.37503 2.87615 -0.24558 -1.35564 1.80581 -0.92511 -3.07235 1.14636 -3.06211 1.07383 -0.99064 1.19171 -0.95553 -3.02000 0.04274 -3.11896 -3.11787 0.00362 3.12745 -0.01195 0.00589 -3.13351 -0.64806 1.40884 -2.82324 2.51389 -1.71240 0.33871 -0.00921 3.13461 3.11173 -0.02764 -2.78521 0.34425 -0.59745 2.53201 1.40021 -1.75351 -2.72749 0.42612 1.45908 -1.67050 -0.51504 2.63857 -3.13836 0.00538 0.00107 -3.13837 -0.00966 3.14060 3.12975 -0.00318 -3.13527 -0.00248 0.00396 3.13674 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000018 0.001767 0.000451 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.604671e-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 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 9 9 10 10 11 12 13 13 13 8 11 13 4 6 14 15 5 10 7 9 8 16 17 8 18 19 11 20 12 21 12 22 23 24 25 1.2585 1.4051 1.4644 1.5208 1.5487 1.1049 1.1103 1.426 1.41 1.5197 1.4075 1.5303 1.1048 1.1099 1.5372 1.114 1.1036 1.4173 1.095 1.415 1.0967 1.4161 1.0939 1.0999 1.1076 1.1076 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 4 6 6 14 3 3 5 4 4 7 3 3 3 8 8 16 5 5 5 8 8 18 1 1 6 5 5 11 4 4 12 2 2 9 10 10 11 2 2 2 23 23 24 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 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 13 13 13 13 6 14 15 14 15 15 5 10 10 7 9 9 8 16 17 16 17 17 8 18 19 18 19 19 6 7 7 11 20 20 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 117.3972 110.4872 110.6696 110.286 109.9458 108.9157 106.4423 118.0135 123.0613 118.9158 118.6138 120.0939 121.282 113.0084 112.5508 109.3247 108.2998 106.6984 106.6023 114.323 109.3953 112.6849 105.3544 108.61 105.8902 122.0632 121.1655 116.7673 120.3227 121.2734 118.4038 121.5331 119.3828 119.084 115.1465 124.6695 120.1838 118.9473 119.7215 121.3292 105.1306 111.3558 111.3539 109.6767 109.6758 109.5554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 11 11 11 6 6 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 10 10 3 3 5 5 4 4 4 9 9 9 4 4 7 7 3 3 16 16 17 17 5 5 18 18 19 19 5 5 20 20 4 4 21 21 2 2 9 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 13 13 13 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 5 5 5 5 10 10 10 10 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 9 12 23 24 25 5 10 5 10 5 10 8 16 17 8 16 17 8 16 17 7 9 7 9 12 21 12 21 8 18 19 8 18 19 11 20 11 20 1 7 1 7 1 7 1 6 1 6 1 6 2 12 2 12 11 22 11 22 10 22 10 -179.8832 -0.0241 179.9313 61.2298 -61.3693 42.7478 -136.1203 164.7651 -14.1031 -77.7202 103.4117 -52.96 -176.0328 65.7071 -175.4022 61.525 -56.735 68.324 -54.7488 -173.0088 2.4363 -178.7166 -178.6474 0.1996 179.21 -0.6693 0.3516 -179.5277 -37.0936 80.7589 -161.7399 144.0736 -98.0739 19.4273 -0.5324 179.5951 178.2833 -1.5892 -159.5683 19.7104 -34.1685 145.1102 80.2504 -100.4709 -156.3172 24.3972 83.548 -95.7376 -29.5345 151.1799 -179.8144 0.3197 0.0617 -179.8042 -0.5611 179.9394 179.3186 -0.181 -179.6308 -0.1396 0.2216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.240671 0.000000 3.497242 5.669644 0.000000 4.066665 4.163611 1.506486 0.000000 3.657582 3.671756 2.532434 1.406310 0.000000 2.392785 6.418607 1.521183 2.509160 2.881032 0.000000 2.392897 4.890934 2.976066 2.549468 1.507849 2.575838 0.000000 1.231003 6.185972 2.472223 2.880229 2.535296 1.508042 1.510769 0.000000 4.861238 2.386316 3.812986 2.424297 1.403523 4.261039 2.505470 3.828636 0.000000 5.462879 3.656240 2.514952 1.402550 2.427436 3.768347 3.826175 4.282534 2.784930 0.000000 6.073593 1.361162 4.308487 2.802494 2.431392 5.098079 3.797660 4.966383 1.394584 2.412676 0.000000 6.323844 2.384956 3.802316 2.428932 2.805698 4.900575 4.312910 5.148274 2.412677 1.394540 1.391851 0.000000 8.448671 1.426772 6.442435 4.979371 4.808797 7.379713 6.153536 7.342790 3.670401 4.102641 2.378182 2.708353 0.000000 4.394520 6.134168 1.096353 2.147707 3.387703 2.141292 3.972100 3.417666 4.542448 2.656908 4.798426 4.030182 6.723363 0.000000 3.560473 6.082881 1.097124 2.121544 3.033096 2.159277 3.363514 2.770904 4.267226 2.973628 4.747896 4.225692 6.829435 1.771607 0.000000 2.521886 7.474121 2.157657 3.452177 3.927202 1.094919 3.491662 2.137535 5.322335 4.624157 6.139696 5.850376 8.399849 2.502638 2.454735 0.000000 3.001187 6.419006 2.177202 2.832191 3.115870 1.095829 2.883157 2.122667 4.357154 3.963727 5.155306 4.994792 7.364666 2.471220 3.078876 1.774795 0.000000 2.578878 5.059377 3.695236 3.240052 2.131409 3.412598 1.095958 2.120204 2.789360 4.418328 4.104086 4.765223 6.368741 4.762620 3.799196 4.188669 3.891972 0.000000 2.811882 5.047859 3.739485 3.257679 2.135056 3.089142 1.095709 2.113089 2.778176 4.443307 4.103004 4.779927 6.363394 4.613067 4.305634 4.000414 3.030265 1.789167 0.000000 5.049672 2.620896 4.690784 3.411550 2.161421 4.897163 2.695730 4.183086 1.087875 3.872777 2.150121 3.395196 4.038673 5.494912 5.110849 5.944373 4.954682 2.728403 2.698886 0.000000 6.050537 4.528351 2.720213 2.164650 3.415926 4.120935 4.710099 4.908633 3.872150 1.087317 3.392611 2.146420 4.717153 2.459119 3.074746 4.798136 4.332988 5.326309 5.360547 4.959954 0.000000 7.365265 2.692715 4.625325 3.382688 3.888417 5.824876 5.396069 6.185872 3.420305 2.110505 2.190152 1.084581 2.409057 4.669302 4.997548 6.722402 5.891915 5.831074 5.848984 4.324915 2.403354 0.000000 9.274043 2.038877 7.474183 5.991262 5.679101 8.345168 6.929742 8.207307 4.424734 5.182160 3.273173 3.788227 1.094996 7.791405 7.856162 9.385143 8.303459 7.065799 7.053411 4.568697 5.812049 3.486849 0.000000 8.675130 2.093821 6.423375 5.020901 5.026875 7.357349 6.420098 7.509466 4.031254 4.028744 2.717699 2.716588 1.095360 6.545386 6.934751 8.365775 7.216339 6.805183 6.561651 4.518349 4.510656 2.230002 1.760438 0.000000 8.609877 2.093662 6.426260 5.033173 5.033025 7.522667 6.422318 7.522568 4.033891 4.035456 2.719076 2.719585 1.095356 6.689316 6.657306 8.483407 7.644846 6.558477 6.801762 4.517804 4.514211 2.226939 1.760389 1.819041 0.000000 2.2357280 0.4318451 0.3692288 -9.91586 -9.90677 -9.90529 -9.90396 -9.90248 -9.90064 -9.89878 -9.89818 -0.99390 -0.96568 -0.79807 -0.74439 -0.71271 -0.68753 -0.65774 -0.63778 -0.57981 -0.55494 -0.53419 -0.48846 -0.47516 -0.44267 -0.43911 -0.42785 -0.41275 -0.41085 -0.39966 -0.38400 -0.37884 -0.36389 -0.35586 -0.35497 -0.34514 -0.33353 -0.31491 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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 -18.79279 -18.75178 -9.98512 -9.96127 -9.94971 -9.91586 -9.90677 -9.90529 -9.90396 -9.90248 -9.90064 -9.89878 -9.89818 -0.99390 -0.96568 -0.79807 -0.74439 -0.71271 -0.68753 -0.65774 -0.63778 -0.57981 -0.55494 -0.53419 -0.48846 -0.47516 -0.44267 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0.24250 0.51313 0.23339 0.51139 0.24578 0.50902 0.22563 0.50845 0.23598 0.51588 0.22327 0.52127 0.23918 0.52034 0.22723 0.51645 0.23299 0.51669 0.26035 0.51674 0.26041 -3.6705 -2.6175 0.7917 4.5772 -80.1277 -73.3514 -76.9384 -2.3567 3.8702 1.2364 -3.3219 3.4545 -0.1326 -2.3567 3.8702 1.2364 -145.4221 -0.0202 -0.6458 3.8373 -46.5948 12.4025 9.5768 4.3887 0.4628 3.6804 -2993.7294 -624.2828 -121.8956 -102.0116 47.4488 9.2446 1.8735 -4.7321 -1.2575 -647.4793 -513.3586 -132.8967 13.5971 4.3994 3.6714 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:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.130019 0.000000 3.725587 5.757650 0.000000 4.216601 4.239681 1.520751 0.000000 3.705412 3.689153 2.526541 1.426038 0.000000 2.443456 6.405570 1.548713 2.521871 2.911043 0.000000 2.439104 4.932108 2.868688 2.533566 1.519740 2.612221 0.000000 1.258522 6.141181 2.567694 2.962040 2.568466 1.530305 1.537201 0.000000 4.800690 2.382323 3.828110 2.455075 1.407479 4.255214 2.551856 3.801792 0.000000 5.579659 3.760590 2.576882 1.410000 2.442567 3.740693 3.825728 4.336845 2.813593 0.000000 6.043245 1.405109 4.357943 2.838103 2.450284 5.077880 3.852352 4.958140 1.417277 2.438717 0.000000 6.379406 2.498693 3.877035 2.465208 2.839882 4.879035 4.359154 5.183258 2.456059 1.415008 1.416114 0.000000 8.433078 1.464366 6.646059 5.144146 4.900485 7.448507 6.259323 7.386001 3.723047 4.301333 2.452005 2.887669 0.000000 4.588292 6.277053 1.104899 2.172484 3.438654 2.187872 3.947222 3.514077 4.612989 2.697724 4.879908 4.103562 6.975427 0.000000 3.938868 6.230244 1.110301 2.171697 2.957185 2.178566 3.044783 2.877215 4.258105 3.194841 4.859680 4.438753 7.145002 1.774273 0.000000 2.620134 7.496211 2.220719 3.499163 3.954575 1.104840 3.456626 2.150407 5.325755 4.664444 6.156468 5.889057 8.524382 2.574631 2.519350 0.000000 2.867139 6.345534 2.183573 2.809388 3.217922 1.109885 3.162829 2.133010 4.380253 3.792308 5.072689 4.837803 7.316380 2.497956 3.092543 1.775742 0.000000 2.867303 5.420441 3.122416 2.977796 2.162203 3.109940 1.114026 2.123896 3.126224 4.250239 4.366565 4.828300 6.727223 4.221904 2.885365 3.747307 3.913471 0.000000 2.597824 4.952592 3.930689 3.454366 2.195693 3.480469 1.103561 2.159527 2.708412 4.624185 4.115801 4.907452 6.370785 4.984674 4.145400 4.283906 3.850244 1.769775 0.000000 4.943299 2.553977 4.711717 3.456755 2.186395 4.917376 2.788946 4.152434 1.095046 3.908355 2.164325 3.436242 4.015221 5.580797 5.067485 5.955316 5.049348 3.317700 2.507767 0.000000 6.210735 4.660335 2.796002 2.169885 3.437185 4.083628 4.701598 4.979732 3.910302 1.096742 3.430008 2.171134 4.957848 2.472905 3.382432 4.844990 4.095592 5.061655 5.581597 5.005013 0.000000 7.439121 2.792951 4.751011 3.448466 3.933665 5.824064 5.452786 6.239320 3.455400 2.175702 2.193829 1.093895 2.587982 4.790414 5.303671 6.796508 5.713097 5.898341 5.986399 4.347044 2.490479 0.000000 9.152572 2.048148 7.639125 6.123395 5.721390 8.364993 6.978431 8.174131 4.430225 5.367370 3.329144 3.960477 1.099878 8.023427 8.118308 9.454396 8.223503 7.436384 6.947988 4.480814 6.054237 3.681711 0.000000 8.545727 2.133660 6.641367 5.195292 5.132142 7.397667 6.544304 7.494305 4.092068 4.224526 2.775482 2.872495 1.107624 6.836323 7.276620 8.462898 7.117558 7.136432 6.705244 4.512895 4.746386 2.379102 1.804706 0.000000 8.799692 2.133632 6.651076 5.198205 5.132755 7.646552 6.534744 7.681819 4.093831 4.230022 2.776440 2.874695 1.107620 6.917896 7.030238 8.680434 7.624563 6.856693 6.780845 4.515147 4.756221 2.383884 1.804693 1.809679 0.000000 1.9962309 0.4284757 0.3650662 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= 151 151 151 151 151 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 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 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 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 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= 4896 LenP2D= 17034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.00D-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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.809766422995 -575.844431371876 -0.034664948881 -575.978842275695 -0.134410903819 -575.518325755656 0.460516520039 -576.002670099503 -0.484344343847 -576.047032074307 -0.044361974803 -576.047333997001 -0.000301922694 -576.047380865559 -0.000046868558 -576.047387501772 -0.000006636213 -576.047464856247 -0.000077354474 -576.047464950401 -0.000000094154 -576.047465077553 -0.000000127152 -576.047465182233 -0.000000104680 -576.047465197577 -0.000000015344 -576.047465198055 -0.000000000478 -576.047465198109 -0.000000000054 -576.047465198097 0.000000000012 -576.047465198 17 5.740414099111e+02 -2.858277467734e+03 9.506538742695e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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. -1.44410288e+00 -1.02982132e+00 3.11460175e-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 0.036318727 0.019832581 -0.016327245 -0.010495989 0.034263224 0.002251179 -0.006180865 -0.004315094 0.003682839 0.004640499 -0.009797186 -0.001858564 -0.007461316 0.001897227 0.003959619 0.005209144 -0.001246456 -0.006383335 -0.005532041 -0.008305596 -0.007704807 -0.013629263 -0.009382467 0.018583015 0.004323335 0.010499622 0.000614522 0.002596266 0.002696127 0.001126386 0.003577083 -0.010444856 -0.000471874 0.003498815 -0.025970751 -0.002552811 -0.019798066 0.003671921 0.000353718 -0.001533295 -0.006685496 -0.000650864 0.005432181 -0.003067082 -0.006181937 0.006797331 0.000525658 0.000844648 -0.004060807 -0.001111079 0.007578640 0.002378419 0.008602638 -0.001082328 0.001504040 0.008191936 0.004245838 -0.002037427 0.005474245 0.000406468 0.001678823 -0.005957862 0.000080854 -0.007083888 0.000988528 0.000167400 -0.001324107 0.006374782 0.000429346 0.000671787 -0.008645708 0.003330672 0.000510613 -0.008088854 -0.004441379 0.036318727 0.009310030 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -576.059895133272 -576.060005790507 -0.000110657235 -576.060006108060 -0.000000317553 -576.060006645224 -0.000000537164 -576.060051035677 -0.000044390453 -576.060051021864 0.000000013813 -576.060051186063 -0.000000164199 -576.060051250995 -0.000000064932 -576.060051265378 -0.000000014383 -576.060051265766 -0.000000000389 -576.060051265794 -0.000000000028 -576.060051265796 -0.000000000002 -576.060051266 12 5.732149936195e+02 -2.836090401144e+03 9.400928852038e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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. (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 -18.793987 -18.754894 -9.992287 -9.966206 -9.953283 -9.920722 -9.912875 -9.911873 -9.911712 -9.910375 -9.910148 -9.908911 -9.903821 -0.969328 -0.951407 -0.792291 -0.738212 -0.705854 -0.680236 -0.653731 -0.632778 -0.582232 -0.550856 -0.530195 -0.480373 -0.471606 -0.442384 -0.432599 -0.416871 -0.414102 -0.405168 -0.392261 -0.383835 -0.370027 -0.367999 -0.356357 -0.349827 -0.345396 -0.327642 -0.313060 -0.305757 -0.291232 -0.281157 -0.271045 -0.228359 -0.197921 -0.191336 -0.065437 -0.040808 -0.027820 0.041516 0.079558 0.089712 0.093351 0.094234 0.107877 0.119718 0.126798 0.136074 0.145034 0.157071 0.159498 0.165619 0.168013 0.173323 0.180821 0.182121 0.195640 0.203281 0.215477 0.223341 0.228512 0.239444 0.258388 0.262476 0.282732 0.290155 0.297719 0.304006 0.308783 0.315305 0.336836 0.341580 0.350652 0.363757 0.371278 0.373946 0.386926 0.396331 0.400996 0.410290 0.416745 0.431147 0.438064 0.438907 0.462799 0.469784 0.481469 0.506264 0.512397 0.529562 0.531614 0.559527 0.585556 0.615655 0.627390 0.648179 0.681622 0.706840 0.714240 0.743529 0.761308 0.794396 0.804225 0.829477 0.859381 0.861375 0.878134 0.904955 0.931993 0.960895 0.968130 0.986109 1.021562 1.040079 1.043530 1.054857 1.087787 1.100708 1.108410 1.130548 1.163202 1.220778 1.226201 1.269714 1.319614 1.338794 1.435921 1.451776 1.659850 1.783079 22.285813 22.446523 22.510269 22.532315 22.576654 22.607422 22.640668 22.667268 22.698456 22.717398 22.796075 41.538273 41.556816 29.116530 29.117039 15.957455 15.956981 15.958333 15.954749 15.954525 15.956973 15.954242 15.954798 15.955885 15.954699 15.953342 2.538138 2.638206 1.487803 1.516415 1.518282 1.625548 1.651522 1.609771 1.544751 1.414510 1.603019 1.555170 1.255089 1.239397 1.257759 1.329377 1.199376 1.332064 1.400962 1.330160 1.333585 1.235932 1.427380 1.618652 1.341287 1.196657 1.614894 1.629729 1.701512 2.013943 1.527970 1.254589 2.165426 1.753075 1.956158 1.433773 1.625687 1.896850 1.111637 1.338884 1.569914 1.267430 1.129296 1.230240 1.176490 1.539682 1.171612 1.189717 1.258872 1.185984 1.489740 1.732500 1.327106 1.467746 1.287124 1.791084 1.173940 1.366685 1.117338 1.212075 1.531907 1.420961 1.487284 1.842510 1.493637 1.681474 1.568743 1.693157 1.626443 1.684053 1.604476 2.398007 1.779651 1.650083 1.840032 1.844102 1.890361 2.037241 2.098247 2.140185 2.148358 1.630111 1.961087 1.847754 2.256288 1.720191 2.180549 1.855797 2.728461 2.276413 2.320096 3.025058 2.096302 2.732394 2.012013 2.286538 2.239775 2.430375 2.425627 2.698416 2.611332 2.397065 2.866744 2.941736 2.777992 3.001402 2.973349 2.932838 2.757423 2.864983 2.997288 2.829835 2.601803 2.604158 2.744880 2.782518 2.774417 2.702785 2.863970 2.606810 2.802939 2.830585 2.691394 2.771150 2.834551 2.977081 5.131450 5.379060 57.412414 57.412044 57.390716 57.407880 57.404763 57.407019 57.390685 57.397167 57.385504 57.397767 57.385907 105.844581 105.841654 5.732149936195D+02 PT2431.500S 2017-06-11T09:23:48.000+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 -0.176198 -0.238361 -0.567807 0.308116 0.298143 -0.538644 -0.613848 0.151781 -0.501915 -0.450883 0.351185 -0.399482 -0.563283 0.233023 0.241718 0.253480 0.242837 0.265345 0.255574 0.260858 0.239545 0.252437 0.250563 0.222958 0.222858 0.00000 -9.92072 -9.91287 -9.91187 -9.91171 -9.91038 -9.91015 -9.90891 -9.90382 -0.96933 -0.95141 -0.79229 -0.73821 -0.70585 -0.68024 -0.65373 -0.63278 -0.58223 -0.55086 -0.53019 -0.48037 -0.47161 -0.44238 -0.43260 -0.41687 -0.41410 -0.40517 -0.39226 -0.38384 -0.37003 -0.36800 -0.35636 -0.34983 -0.34540 -0.32764 -0.31306 -0.30576 -0.29123 -0.28116 -0.27105 -0.22836 -0.19792 -0.19134 -0.06544 -0.04081 -0.02782 0.04152 0.07956 0.08971 0.09335 0.09423 0.10788 0.11972 0.12680 0.13607 0.14503 0.15707 0.15950 0.16562 0.16801 0.17332 0.18082 0.18212 0.19564 0.20328 0.21548 0.22334 0.22851 0.23944 0.25839 0.26248 0.28273 0.29016 0.29772 0.30401 0.30878 0.31531 0.33684 0.34158 0.35065 0.36376 0.37128 0.37395 0.38693 0.39633 0.40100 0.41029 0.41675 0.43115 0.43806 0.43891 0.46280 0.46978 0.48147 0.50626 0.51240 0.52956 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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 1.13255 0.85914 0.97832 0.86212 1.10652 1.26052 0.99801 0.28960 0.37352 0.34535 1.13233 0.85936 0.94542 0.90174 0.95367 1.16375 1.31117 0.14380 0.37688 0.47972 1.17424 0.81421 0.71899 0.68013 0.86750 0.91416 0.89947 0.11795 0.20625 0.17603 1.17434 0.81391 0.74950 0.41312 0.90277 0.90425 0.79149 -0.07905 -0.23669 0.20233 1.17438 0.81392 0.75189 0.41508 0.90305 0.91212 0.77302 -0.09424 -0.21830 0.19976 1.17426 0.81419 0.72597 0.64435 0.92031 0.86070 0.90072 0.19276 0.09734 0.17926 1.17421 0.81411 0.72307 0.70467 0.87093 0.91948 0.91436 0.12641 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0.262940 0.264084 0.234992 0.242176 0.245292 0.220412 0.220223 0.00000 -1.33316770e+00 -1.21651314e+00 -4.34774042e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3886 -3.0921 -1.1051 4.7185 -76.3543 -74.7306 -78.7475 -4.6048 -6.0543 -2.6217 0.2565 1.8802 -2.1367 -4.6048 -6.0543 -2.6217 -132.5415 -3.5511 -17.2957 -1.2223 -49.3625 -24.7620 6.3571 1.4904 -8.9330 -9.8199 -2878.2188 -651.1183 -166.6508 -138.9577 -172.7072 -10.1847 -30.7175 -66.8234 -35.2262 -664.5307 -543.7609 -152.6825 -47.5492 -31.9563 -6.9682 0 -576.0600513 7.56E-9 4.605E-5 0.1907268,1.3978588,-1.5885856,-3.4235483,-4.5012136,-1.949191 C01 [X(C11H12O2)] -1.3331677 -1.2165131 -0.434774 @ -0.000000198 0.000023192 0.000026893 -0.000011863 -0.000101938 0.000005617 -0.000106726 0.000005416 -0.000097694 0.000039642 -0.000033978 0.000000220 -0.000055548 -0.000048626 0.000014601 0.000049054 0.000024978 0.000204329 0.000021064 0.000097125 -0.000039149 0.000019273 -0.000078829 -0.000087983 0.000063504 0.000016990 -0.000009856 -0.000014611 0.000035621 -0.000006752 -0.000083223 0.000048792 0.000016510 0.000027781 -0.000046355 0.000000915 0.000085040 0.000118965 -0.000009550 0.000010654 0.000010845 0.000011488 0.000012051 0.000014454 0.000007361 0.000003901 -0.000000032 -0.000034329 0.000004305 0.000003421 -0.000035426 -0.000011929 -0.000011208 0.000029300 -0.000011613 -0.000008682 0.000004360 -0.000005986 -0.000004233 -0.000000810 0.000000879 -0.000003476 -0.000003760 -0.000013313 0.000015563 0.000001595 -0.000006436 -0.000017995 0.000000684 -0.000006048 -0.000029980 0.000001688 -0.000009653 -0.000030029 -0.000000250 164.11649999999997 AuxInfo=1/0/N:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000077785 EM64L-G09RevD.01 13-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:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9911.inp" -scrdir="/scratch/" chk=000077785-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000077785 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| 0.000148 0.000044 0.025765 0.005081 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.359321e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 746.7224848195 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:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.130018 0.000000 3.725588 5.757649 0.000000 4.216601 4.239681 1.520750 0.000000 3.705412 3.689153 2.526541 1.426038 0.000000 2.443457 6.405569 1.548713 2.521871 2.911043 0.000000 2.439104 4.932108 2.868688 2.533566 1.519740 2.612221 0.000000 1.258522 6.141181 2.567693 2.962040 2.568467 1.530304 1.537202 0.000000 4.800690 2.382322 3.828110 2.455076 1.407479 4.255214 2.551855 3.801792 0.000000 5.579660 3.760589 2.576882 1.410000 2.442568 3.740693 3.825728 4.336845 2.813593 0.000000 6.043244 1.405109 4.357943 2.838103 2.450283 5.077880 3.852351 4.958140 1.417277 2.438717 0.000000 6.379405 2.498692 3.877034 2.465208 2.839882 4.879034 4.359154 5.183257 2.456058 1.415008 1.416114 0.000000 8.433078 1.464366 6.646059 5.144147 4.900486 7.448507 6.259323 7.386002 3.723047 4.301333 2.452006 2.887670 0.000000 4.588293 6.277053 1.104899 2.172484 3.438654 2.187871 3.947222 3.514077 4.612989 2.697725 4.879908 4.103562 6.975428 0.000000 3.938868 6.230244 1.110300 2.171697 2.957185 2.178566 3.044783 2.877214 4.258105 3.194841 4.859680 4.438752 7.145003 1.774272 0.000000 2.620134 7.496210 2.220720 3.499163 3.954575 1.104841 3.456626 2.150407 5.325755 4.664444 6.156467 5.889056 8.524382 2.574630 2.519350 0.000000 2.867139 6.345533 2.183574 2.809388 3.217922 1.109885 3.162829 2.133010 4.380253 3.792309 5.072689 4.837803 7.316381 2.497956 3.092543 1.775742 0.000000 2.867303 5.420440 3.122415 2.977795 2.162203 3.109940 1.114027 2.123897 3.126223 4.250239 4.366565 4.828299 6.727223 4.221903 2.885364 3.747306 3.913471 0.000000 2.597824 4.952592 3.930689 3.454366 2.195693 3.480469 1.103561 2.159527 2.708412 4.624186 4.115801 4.907452 6.370786 4.984674 4.145400 4.283906 3.850244 1.769775 0.000000 4.943298 2.553977 4.711717 3.456755 2.186395 4.917376 2.788945 4.152434 1.095045 3.908355 2.164324 3.436241 4.015221 5.580797 5.067484 5.955316 5.049348 3.317700 2.507768 0.000000 6.210735 4.660335 2.796001 2.169885 3.437185 4.083627 4.701598 4.979732 3.910303 1.096741 3.430008 2.171134 4.957848 2.472905 3.382432 4.844989 4.095591 5.061654 5.581597 5.005013 0.000000 7.439121 2.792950 4.751010 3.448466 3.933665 5.824063 5.452786 6.239320 3.455400 2.175702 2.193830 1.093896 2.587983 4.790414 5.303671 6.796508 5.713097 5.898340 5.986400 4.347044 2.490479 0.000000 9.152572 2.048149 7.639125 6.123395 5.721391 8.364993 6.978431 8.174132 4.430226 5.367370 3.329145 3.960477 1.099878 8.023428 8.118308 9.454396 8.223503 7.436384 6.947989 4.480814 6.054237 3.681711 0.000000 8.545727 2.133660 6.641366 5.195292 5.132142 7.397666 6.544304 7.494305 4.092068 4.224526 2.775482 2.872495 1.107625 6.836323 7.276619 8.462898 7.117557 7.136432 6.705245 4.512895 4.746386 2.379102 1.804707 0.000000 8.799692 2.133633 6.651075 5.198205 5.132755 7.646551 6.534744 7.681819 4.093831 4.230021 2.776440 2.874695 1.107620 6.917895 7.030237 8.680434 7.624563 6.856692 6.780845 4.515147 4.756221 2.383883 1.804693 1.809679 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:13,3,10,6,12,7,9,4,5,8,11,1,2/CRV:3.3,5.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:25O1OCC3C3CCC3C3C3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s6s7;s5;s4;s2s9;s10s11;s2;s3;s3;s6;s6;s7;s7;s9;s10;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9962308 0.4284758 0.3650663 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= 4896 LenP2D= 17034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.00D-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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -575.832354996868 -575.838522908469 -0.006167911601 -575.984952450169 -0.146429541701 -576.020670580194 -0.035718130024 -576.057028795933 -0.036358215739 -576.059651638540 -0.002622842607 -576.059935687750 -0.000284049210 -576.059963559649 -0.000027871899 -576.059965878337 -0.000002318688 -576.060050576204 -0.000084697866 -576.060050472655 0.000000103549 -576.060050763328 -0.000000290673 -576.060050796676 -0.000000033348 -576.060050818898 -0.000000022222 -576.060050820135 -0.000000001237 -576.060050820172 -0.000000000036 -576.060050820177 -0.000000000005 -576.060050820 17 5.732150346835e+02 -2.836090599041e+03 9.400930287174e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73182100. IVT= 92160 IEndB= 92160 NGot= 4160749568 MDV= 4089429329 LenX= 4089429329 LenY= 4089405172 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= 4160749160 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097378. 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= 2.85D+02 8.12D+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= 8.96D+01 1.75D+00. 75 vectors produced by pass 2 Test12= 6.45D-15 1.28D-09 XBig12= 3.31D-01 6.23D-02. 75 vectors produced by pass 3 Test12= 6.45D-15 1.28D-09 XBig12= 1.52D-04 1.65D-03. 46 vectors produced by pass 4 Test12= 6.45D-15 1.28D-09 XBig12= 1.80D-08 1.17D-05. 4 vectors produced by pass 5 Test12= 6.45D-15 1.28D-09 XBig12= 1.23D-12 2.18D-07. 2 vectors produced by pass 6 Test12= 6.45D-15 1.28D-09 XBig12= 5.39D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.049 0.363 120.879 3.574 -2.721 70.763 287.299 -2.379 244.265 10.003 -5.392 115.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT711.900S 2017-06-13T17:23:42.000+02:00 -18.79398 -18.75489 -9.99228 -9.96620 -9.95328 -9.92072 -9.91288 -9.91187 -9.91171 -9.91037 -9.91015 -9.90891 -9.90382 -0.96933 -0.95140 -0.79229 -0.73821 -0.70585 -0.68023 -0.65373 -0.63278 -0.58223 -0.55086 -0.53019 -0.48037 -0.47161 -0.44238 -0.43260 -0.41687 -0.41410 -0.40517 -0.39226 -0.38383 -0.37003 -0.36800 -0.35636 -0.34982 -0.34539 -0.32764 -0.31306 -0.30576 -0.29123 -0.28116 -0.27104 -0.22836 -0.19792 -0.19133 -0.06543 -0.04081 -0.02782 0.04152 0.07956 0.08972 0.09336 0.09423 0.10788 0.11971 0.12680 0.13607 0.14504 0.15707 0.15950 0.16562 0.16802 0.17332 0.18082 0.18212 0.19564 0.20328 0.21547 0.22334 0.22853 0.23945 0.25838 0.26248 0.28274 0.29016 0.29775 0.30400 0.30881 0.31532 0.33686 0.34158 0.35066 0.36377 0.37132 0.37394 0.38693 0.39637 0.40103 0.41031 0.41675 0.43116 0.43807 0.43893 0.46284 0.46978 0.48149 0.50626 0.51241 0.52959 0.53163 0.55954 0.58558 0.61566 0.62743 0.64818 0.68164 0.70684 0.71423 0.74354 0.76133 0.79441 0.80423 0.82946 0.85939 0.86138 0.87814 0.90496 0.93199 0.96090 0.96813 0.98611 1.02157 1.04014 1.04354 1.05487 1.08779 1.10072 1.10841 1.13054 1.16322 1.22078 1.22621 1.26973 1.31963 1.33880 1.43592 1.45179 1.65986 1.78309 22.28582 22.44653 22.51027 22.53232 22.57666 22.60743 22.64067 22.66727 22.69846 22.71740 22.79608 41.53828 41.55682 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 -0.205646 -0.267858 -0.568948 0.364113 0.369423 -0.509916 -0.674087 0.194400 -0.568237 -0.445834 0.338162 -0.371891 -0.537197 0.229002 0.215638 0.250700 0.248698 0.249296 0.262969 0.264104 0.234990 0.242200 0.245293 0.220406 0.220220 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 -0.205646 -0.267858 -0.124308 0.364113 0.369423 -0.010518 -0.161822 0.194400 -0.304133 -0.210844 0.338162 -0.129691 0.148721 0.00000 -1.35503758e+00 1.24772557e+00 2.31586704e-01 1.73049080e+02 3.62723495e-01 1.20878673e+02 3.57385556e+00 -2.72053863e+00 7.07632459e+01 -5.3423 -0.0008 -0.0003 -0.0002 1.7131 11.0320 35.3380 75.4004 115.1094 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 35.2892 75.3946 115.1087 157.5869 195.5638 218.9160 242.1354 293.8153 327.9898 368.8454 398.1015 425.5829 458.5983 489.2293 516.8641 542.8237 584.4843 638.0463 681.9866 719.3165 743.2447 760.2839 807.0298 856.8191 877.7012 897.7520 919.8350 936.8839 981.5867 1003.8881 1028.2744 1112.0173 1113.9858 1122.7778 1140.6892 1160.8385 1168.8193 1185.7264 1205.2723 1234.0688 1249.6881 1260.4062 1291.0739 1299.2787 1335.9208 1387.8129 1418.8838 1425.7117 1431.8223 1441.0914 1466.1009 1469.3724 1473.4847 1497.0414 1585.1707 1624.7998 1635.1363 2938.3727 2958.0949 2963.7685 2980.9363 3045.4678 3046.3920 3060.9860 3063.4624 3123.2024 3124.9754 3149.5791 3163.7535 5.3126 3.1159 3.3223 2.9974 2.6821 2.0312 1.4244 3.2395 2.9470 5.3184 6.4495 2.9268 2.9752 3.8240 3.2772 2.8970 3.7977 3.6350 3.7900 4.7277 2.9085 3.8178 1.4074 1.5698 2.7840 1.5693 3.6186 1.3647 2.1428 4.0696 2.3612 1.2604 1.5013 1.4209 1.5172 2.1727 1.5563 1.2906 2.0546 1.8016 2.1188 1.8813 1.4238 1.4868 1.7607 5.4845 1.1809 1.0904 1.5557 1.8283 1.0509 1.1190 1.0848 2.6856 7.1540 8.4229 8.7771 1.0684 1.0331 1.0677 1.0635 1.1039 1.0946 1.0959 1.0900 1.0911 1.0974 1.0920 1.0938 0.0039 0.0104 0.0259 0.0439 0.0604 0.0574 0.0492 0.1648 0.1868 0.4263 0.6022 0.3123 0.3687 0.5392 0.5158 0.5029 0.7644 0.8719 1.0386 1.4412 0.9466 1.3002 0.5401 0.6790 1.2636 0.7452 1.8039 0.7058 1.2164 2.4164 1.4710 0.9183 1.0977 1.0554 1.1631 1.7250 1.2527 1.0691 1.7585 1.6165 1.9495 1.7609 1.3983 1.4788 1.8513 6.2237 1.4007 1.3059 1.8791 2.2371 1.3309 1.4235 1.3877 3.5461 10.5913 13.1012 13.8265 5.4350 5.3262 5.5256 5.5680 6.0324 5.9854 6.0500 6.0271 6.2705 6.3139 6.3824 6.4508 3.4031 8.4614 2.1359 1.0863 4.8331 0.9868 0.1162 1.7542 2.7896 9.2456 1.5940 0.6190 10.7982 2.6565 7.2612 5.7401 5.2664 3.0994 11.2231 2.2944 4.1973 1.5176 41.6823 2.3491 1.3250 23.8592 3.2244 1.9780 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