Gaussian 09 GINC-KIMIK2125 CBGUSER 000038445 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18218.inp" -scrdir="/scratch/" chk=000038445.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 000038445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 10 4 4 13 6 7 15 16 8 17 18 9 11 10 19 20 10 12 14 21 13 22 14 23 1.2278 1.2547 1.2547 1.4201 1.523 1.5048 1.0964 1.0967 1.5196 1.0979 1.0958 1.4036 1.402 1.5128 1.0956 1.0956 1.4859 1.4001 1.3952 1.0874 1.3945 1.0873 1.3928 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 6 6 6 10 10 19 7 7 10 1 1 8 7 7 14 9 9 13 4 4 12 11 11 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 13 13 7 15 16 15 16 16 8 17 18 17 18 18 9 11 11 10 19 20 19 20 20 10 12 12 8 9 9 14 21 21 13 22 22 12 14 14 13 23 23 122.0418 118.9796 118.9786 111.0962 108.7099 110.2689 110.1594 108.7924 107.7554 110.6416 109.653 109.8747 109.5269 109.9292 107.1476 121.5011 119.5244 118.9407 111.8945 110.9817 109.0224 108.1771 108.3193 108.3471 120.1706 120.3981 119.4294 121.2458 120.4706 118.2222 120.5886 120.2698 119.1414 119.92 119.3269 120.7526 119.9769 119.9234 120.0988 120.0422 117.8986 122.0591 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 6 6 19 19 20 20 7 7 12 12 7 7 10 10 7 7 21 21 9 9 22 22 4 4 12 12 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 14 12 14 12 14 8 17 18 8 17 18 8 17 18 9 11 9 11 9 11 10 19 20 10 19 20 10 19 20 10 12 10 12 14 21 14 21 1 9 1 9 1 9 1 8 1 8 13 22 13 22 13 23 13 23 4 14 4 14 11 23 11 23 179.645 -0.0048 -0.3729 179.9773 -54.9853 65.9322 -176.5517 -176.3617 -55.4442 62.0719 65.7149 -173.3677 -55.8516 27.7394 -154.3978 148.2629 -33.8743 -93.8279 84.0349 55.8616 -65.0826 175.6546 -65.1307 173.9251 54.6623 177.3959 56.4517 -62.8111 -0.4014 179.0961 -178.2763 1.2211 -179.1091 1.0476 -1.1913 178.9654 154.1196 -28.7166 -83.324 93.8398 33.9151 -148.9212 177.9676 0.781 -1.5347 -178.7213 -0.5169 179.7294 178.9842 -0.7695 0.4542 -179.6669 -179.7008 0.1782 -179.8876 -0.2384 -0.1375 179.5117 179.9201 0.0464 0.2707 -179.603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 27349 LenC2= 4863 LenP2D= 17099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.17D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00772 0.01224 0.01420 0.01502 0.01776 0.01950 0.02109 0.02112 0.02121 0.02167 0.02174 0.02685 0.03279 0.03910 0.04532 0.05109 0.05714 0.06168 0.07988 0.08033 0.09187 0.09322 0.09419 0.10649 0.12262 0.14919 0.15980 0.16007 0.19084 0.20236 0.21747 0.22698 0.24444 0.24719 0.24990 0.25001 0.25270 0.27822 0.28961 0.29579 0.30406 0.32024 0.33518 0.33978 0.34091 0.34105 0.34123 0.34185 0.34833 0.35109 0.35144 0.36617 0.38350 0.40814 0.41963 0.44919 0.46140 0.46526 0.48923 0.74997 0.81393 0.90041 RFO step: Lambda=-1.79633802D-06. 1 2 3 0.00096487 0.00000110 0.00000000 0.00000276 0.00000252 0.00000252 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.38832 2.44160 2.43578 2.80942 2.91845 2.87208 2.08903 2.09966 2.91830 2.09160 2.08801 2.70028 2.68084 2.88468 2.10040 2.08516 2.84360 2.67706 2.65652 2.07049 2.65127 2.06704 2.67365 2.06565 2.16687 2.05518 2.06113 1.95645 1.93560 1.90016 1.91730 1.89806 1.85290 1.92582 1.91481 1.91978 1.91441 1.91799 1.87023 2.10454 2.10541 2.07322 1.96516 1.90872 1.96310 1.87224 1.88826 1.86136 2.11808 2.10123 2.06385 2.12392 2.11384 2.04521 2.11772 2.08101 2.08446 2.07718 2.08893 2.11707 2.08187 2.07350 2.12781 2.06919 2.13150 2.08248 -3.13934 0.00241 0.00198 -3.13946 -0.93553 1.17567 -3.05444 -3.08559 -0.97439 1.07869 1.16513 -3.00686 -0.95378 0.46064 -2.68632 2.62097 -0.52599 -1.64123 1.49499 0.97587 -1.10370 3.11484 -1.13556 3.06806 1.00341 3.09584 1.01627 -1.04838 -0.00048 3.13411 -3.13680 -0.00221 -3.13026 0.01468 0.00606 -3.13218 2.63810 -0.52562 -1.54440 1.57507 0.45760 -2.70612 -3.13088 0.03271 0.01757 -3.10203 -0.00272 -3.14151 3.13209 -0.00670 -0.00483 -3.14098 3.13341 -0.00274 -3.13739 0.00404 0.00136 -3.14039 3.14112 -0.00576 -0.00032 3.13599 -0.00002 0.00012 0.00028 -0.00023 0.00009 0.00015 0.00002 0.00006 0.00024 0.00014 0.00005 0.00011 0.00013 0.00028 -0.00006 0.00008 0.00030 -0.00010 0.00011 0.00003 0.00023 0.00013 0.00006 0.00009 0.00024 -0.00016 -0.00008 -0.00005 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00010 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00004 -0.00006 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00008 0.00001 -0.00009 0.00007 0.00006 -0.00012 0.00002 0.00004 -0.00007 0.00013 -0.00005 -0.00008 0.00007 0.00009 -0.00016 0.00006 -0.00016 0.00010 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00008 0.00009 -0.00008 0.00009 -0.00007 0.00010 0.00012 -0.00006 0.00012 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00007 0.00023 -0.00078 0.00010 0.00010 0.00003 -0.00004 0.00001 0.00010 0.00006 0.00004 -0.00001 0.00045 -0.00012 0.00013 0.00025 -0.00019 0.00011 0.00001 0.00029 0.00010 0.00005 0.00005 -0.00028 0.00015 0.00014 -0.00025 -0.00014 0.00033 -0.00010 0.00005 0.00014 0.00058 -0.00026 0.00005 -0.00019 -0.00010 -0.00010 0.00001 0.00017 -0.00018 0.00055 0.00049 -0.00035 -0.00031 -0.00028 -0.00015 0.00011 0.00004 -0.00016 -0.00011 0.00001 0.00016 0.00006 0.00016 -0.00022 0.00036 -0.00006 -0.00030 0.00021 0.00035 -0.00056 0.00028 -0.00061 0.00033 -0.00055 -0.00056 -0.00007 -0.00007 -0.00018 -0.00021 -0.00046 0.00024 0.00020 -0.00004 -0.00005 -0.00009 -0.00034 0.00036 0.00120 -0.00007 0.00077 0.00007 0.00091 -0.00210 -0.00240 -0.00232 -0.00202 -0.00232 -0.00224 -0.00173 -0.00203 -0.00195 0.00163 0.00081 0.00080 -0.00001 -0.00076 -0.00063 0.00007 0.00019 0.00042 0.00425 0.00115 0.00498 0.00069 0.00452 -0.00025 -0.00406 0.00055 -0.00326 0.00008 0.00029 -0.00071 -0.00049 -0.00018 0.00002 -0.00031 -0.00010 -0.00020 -0.00019 -0.00042 -0.00042 0.00025 0.00004 0.00025 0.00004 -0.00002 -0.00013 -0.00011 0.00007 0.00011 0.00032 0.00000 0.00010 0.00057 0.00023 0.00004 0.00009 0.00022 0.00026 -0.00008 0.00003 0.00043 -0.00008 0.00008 0.00003 0.00012 0.00020 -0.00002 0.00017 0.00098 -0.00062 -0.00036 -0.00006 -0.00002 0.00009 -0.00022 0.00005 0.00017 0.00012 0.00001 -0.00001 -0.00007 -0.00009 0.00003 0.00022 -0.00016 -0.00006 -0.00081 -0.00022 -0.00006 0.00043 0.00011 0.00065 0.00020 -0.00005 -0.00015 0.00037 0.00014 -0.00050 0.00002 0.00013 -0.00015 0.00018 -0.00012 -0.00007 0.00007 0.00006 -0.00013 0.00005 -0.00044 0.00039 0.00059 0.00071 0.00068 0.00080 0.00072 0.00072 0.00076 0.00106 0.00106 0.00110 0.00081 0.00080 0.00084 -0.00178 -0.00272 -0.00200 -0.00294 -0.00189 -0.00283 0.00214 0.00227 0.00163 0.00210 0.00222 0.00159 0.00215 0.00228 0.00164 -0.00021 -0.00018 0.00071 0.00074 0.00021 0.00046 -0.00071 -0.00047 -0.00432 -0.00381 -0.00480 -0.00429 -0.00377 -0.00326 0.00371 0.00320 0.00368 0.00317 -0.00050 -0.00034 -0.00048 -0.00032 0.00043 0.00016 0.00019 -0.00008 0.00035 0.00022 0.00018 0.00006 -0.00031 -0.00004 -0.00019 0.00008 -0.00016 -0.00006 0.00012 -0.00071 0.00020 0.00042 0.00003 0.00006 0.00058 0.00032 0.00010 0.00014 0.00021 0.00072 -0.00020 0.00016 0.00068 -0.00026 0.00019 0.00003 0.00040 0.00031 0.00003 0.00022 0.00070 -0.00048 -0.00022 -0.00031 -0.00016 0.00042 -0.00032 0.00010 0.00032 0.00070 -0.00025 0.00004 -0.00026 -0.00019 -0.00006 0.00023 0.00001 -0.00025 -0.00025 0.00027 -0.00041 0.00012 -0.00017 0.00050 0.00032 -0.00001 -0.00032 0.00025 0.00014 -0.00032 0.00008 0.00029 -0.00037 0.00055 -0.00018 -0.00037 0.00028 0.00042 -0.00070 0.00033 -0.00105 0.00072 0.00004 0.00016 0.00061 0.00073 0.00054 0.00050 0.00030 0.00129 0.00126 0.00105 0.00075 0.00071 0.00051 -0.00142 -0.00152 -0.00207 -0.00217 -0.00182 -0.00192 0.00004 -0.00013 -0.00068 0.00008 -0.00010 -0.00065 0.00042 0.00025 -0.00030 0.00142 0.00063 0.00151 0.00072 -0.00054 -0.00018 -0.00064 -0.00027 -0.00391 0.00043 -0.00365 0.00069 -0.00308 0.00126 0.00346 -0.00086 0.00423 -0.00009 -0.00043 -0.00005 -0.00119 -0.00081 0.00025 0.00018 -0.00012 -0.00018 0.00015 0.00003 -0.00023 -0.00036 -0.00006 0.00000 0.00006 0.00012 2.38815 2.44154 2.43590 2.80871 2.91866 2.87250 2.08906 2.09972 2.91888 2.09192 2.08811 2.70042 2.68106 2.88539 2.10020 2.08532 2.84428 2.67680 2.65671 2.07052 2.65167 2.06735 2.67368 2.06586 2.16757 2.05471 2.06091 1.95615 1.93545 1.90058 1.91698 1.89816 1.85321 1.92652 1.91455 1.91982 1.91416 1.91780 1.87017 2.10477 2.10543 2.07297 1.96491 1.90898 1.96269 1.87237 1.88809 1.86186 2.11841 2.10122 2.06353 2.12418 2.11398 2.04488 2.11779 2.08130 2.08409 2.07773 2.08874 2.11670 2.08215 2.07392 2.12711 2.06952 2.13045 2.08321 -3.13931 0.00256 0.00259 -3.13873 -0.93499 1.17617 -3.05414 -3.08429 -0.97313 1.07975 1.16588 -3.00615 -0.95327 0.45922 -2.68783 2.61890 -0.52816 -1.64305 1.49307 0.97591 -1.10383 3.11416 -1.13549 3.06796 1.00276 3.09626 1.01652 -1.04868 0.00094 3.13474 -3.13529 -0.00149 -3.13080 0.01451 0.00543 -3.13245 2.63419 -0.52519 -1.54804 1.57576 0.45452 -2.70487 -3.12742 0.03185 0.02179 -3.10212 -0.00314 -3.14156 3.13090 -0.00751 -0.00458 -3.14079 3.13330 -0.00292 -3.13724 0.00407 0.00113 -3.14075 3.14106 -0.00576 -0.00025 3.13611 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000297 0.000085 0.005504 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.301153e-06 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 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 14 10 4 4 13 6 7 15 16 8 17 18 9 11 10 19 20 10 12 14 21 13 22 14 23 1.2638 1.292 1.289 1.4867 1.5444 1.5198 1.1055 1.1111 1.5443 1.1068 1.1049 1.4289 1.4186 1.5265 1.1115 1.1034 1.5048 1.4166 1.4058 1.0957 1.403 1.0938 1.4148 1.0931 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 3 6 6 6 7 7 15 5 5 5 8 8 17 5 5 9 6 6 6 10 10 19 7 7 10 1 1 8 7 7 14 9 9 13 4 4 12 11 11 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 13 13 7 15 16 15 16 16 8 17 18 17 18 18 9 11 11 10 19 20 19 20 20 10 12 12 8 9 9 14 21 21 13 22 22 12 14 14 13 23 23 124.1527 117.7534 118.0939 112.0964 110.9019 108.871 109.8535 108.751 106.1632 110.3414 109.7103 109.9954 109.6879 109.893 107.1565 120.5811 120.6313 118.7869 112.5953 109.3614 112.4775 107.2716 108.1892 106.6479 121.3573 120.3917 118.2498 121.6918 121.1141 117.1816 121.3362 119.2329 119.4305 119.0138 119.6868 121.2993 119.2825 118.8029 121.9145 118.5558 122.126 119.3175 -DE/DX = 0.0002|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 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 2 2 3 3 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 5 5 11 11 5 5 9 9 6 6 19 19 20 20 7 7 12 12 7 7 10 10 7 7 21 21 9 9 22 22 4 4 12 4 4 4 4 5 5 5 5 5 5 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 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 13 13 13 13 14 14 14 12 14 12 14 8 17 18 8 17 18 8 17 18 9 11 9 11 9 11 10 19 20 10 19 20 10 19 20 10 12 10 12 14 21 14 21 1 9 1 9 1 9 1 8 1 8 13 22 13 22 13 23 13 23 4 14 4 14 11 23 11 -179.8711 0.1378 0.1133 -179.8777 -53.602 67.3608 -175.0064 -176.791 -55.8282 61.8046 66.7569 -172.2803 -54.6475 26.3929 -153.9146 150.1707 -30.1368 -94.0357 85.6568 55.9132 -63.2371 178.4672 -65.063 175.7867 57.491 177.3783 58.228 -60.0676 -0.0276 179.5714 -179.7257 -0.1267 -179.3505 0.8413 0.3475 -179.4608 151.1521 -30.1158 -88.4874 90.2447 26.2184 -155.0495 -179.3862 1.8739 1.0065 -177.7334 -0.1556 -179.9954 179.4557 -0.3841 -0.2766 -179.9647 179.5313 -0.1568 -179.7592 0.2315 0.0779 -179.9313 179.9727 -0.3303 -0.0182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.301366 0.000000 4.906281 2.195205 0.000000 5.088941 1.254663 1.254726 0.000000 4.163955 6.426614 6.438758 5.730481 0.000000 3.623827 7.326274 6.949546 6.460269 1.522955 0.000000 3.616231 4.955964 4.958059 4.226080 1.504757 2.496677 0.000000 2.392326 7.297851 6.514094 6.266452 2.502059 1.519615 2.909215 0.000000 2.359162 4.724834 4.126378 3.718255 2.538024 2.864382 1.403599 2.573432 0.000000 1.227816 6.043566 5.054757 4.929347 2.936639 2.512460 2.504846 1.512842 1.485878 0.000000 4.773889 4.119554 4.720544 3.712850 2.511782 3.763235 1.401973 4.310500 2.416626 3.782615 0.000000 2.801253 3.569334 2.727063 2.437339 3.821408 4.241890 2.432940 3.855101 1.400111 2.492499 2.790670 0.000000 4.194377 2.305974 2.306017 1.420137 4.310387 5.081228 2.805947 4.992376 2.419271 3.774748 2.415014 1.394548 0.000000 5.005467 2.725013 3.567317 2.435182 3.800557 4.890385 2.429589 5.175465 2.791411 4.277080 1.395213 2.415125 1.392811 0.000000 5.141356 6.730980 7.020300 6.189226 1.096437 2.143092 2.145616 3.443578 3.380884 3.919168 2.661870 4.541296 4.795957 4.031363 0.000000 4.528486 6.825288 6.868658 6.158869 1.096711 2.163192 2.128453 2.797132 3.064588 3.357939 2.966477 4.301060 4.766406 4.228070 1.771538 0.000000 3.794019 7.275784 6.887056 6.421156 2.156284 1.097927 2.789191 2.151746 3.060913 2.797420 3.929986 4.297616 5.099832 4.951148 2.442263 3.066497 0.000000 4.488314 8.356485 8.032381 7.523060 2.157505 1.095786 3.443926 2.155262 3.926234 3.458171 4.616922 5.316414 6.129999 5.841158 2.487539 2.471364 1.765111 0.000000 2.852862 7.684711 6.929105 6.675716 2.801000 2.168347 3.325494 1.095559 3.085398 2.126738 4.662515 4.320089 5.413714 5.553699 3.802004 2.651175 3.068474 2.483140 0.000000 2.567502 8.093264 7.125404 7.007320 3.445766 2.143574 3.889415 1.095613 3.417793 2.128613 5.285213 4.578918 5.804482 6.097443 4.262312 3.799936 2.436789 2.494493 1.776588 0.000000 5.737140 4.765711 5.674455 4.579563 2.717054 4.125861 2.164463 4.937409 3.407464 4.665405 1.087403 3.877954 3.394266 2.146317 2.473825 3.052793 4.316058 4.795249 5.223209 5.918711 0.000000 2.485279 3.924127 2.435449 2.676488 4.688916 4.859625 3.412394 4.187018 2.152630 2.685204 3.877911 1.087307 2.162792 3.405038 5.482559 5.139159 4.878010 5.922468 4.643587 4.728268 4.965216 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1.32030 0.20653 0.37670 -0.50896 0.15426 0.49398 0.77178 0.73534 0.73805 -1.28889 0.48282 -0.34148 -1.44530 0.18288 1.63538 0.05521 0.28051 0.13088 0.29847 -0.66091 -0.00216 -1.16287 3.01113 1.18876 0.55296 -0.80968 -0.24196 -2.90931 -0.13396 -0.23964 0.01271 -0.08894 0.12523 -0.07476 0.02245 -0.11662 -0.06328 -0.01850 -0.06580 0.01487 -0.04719 -0.05560 0.03261 -0.01102 0.00971 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13248 0.85918 0.97491 0.85327 1.34813 1.09413 0.94859 0.43404 0.20262 0.33610 1.13267 0.85889 0.98540 0.92052 1.11076 1.16852 1.04170 0.29588 0.32278 0.36266 1.13268 0.85888 0.98643 0.92101 1.36940 0.91089 1.03855 0.43650 0.17884 0.35901 1.15952 0.83050 0.89781 0.58262 1.02183 0.96954 0.98159 0.15809 0.06301 0.30569 1.17419 0.81418 0.72376 0.64036 0.86808 0.91632 0.92535 0.09164 0.18067 0.21945 1.17422 0.81427 0.72233 0.61781 0.91403 0.86237 0.91102 0.19347 0.05207 0.16809 1.17441 0.81372 0.76414 0.39810 0.93339 0.93329 0.71757 -0.09538 -0.24298 0.18501 1.17419 0.81415 0.72665 0.62205 0.88507 0.90395 0.92457 0.14020 0.10261 0.21505 1.17429 0.81371 0.75033 0.48093 0.92310 0.92382 0.79466 -0.06508 -0.15416 0.23824 1.17456 0.81371 0.79351 0.33385 0.94365 0.87725 0.67221 0.09921 0.06331 0.16483 1.17434 0.81399 0.75144 0.55605 0.92144 0.95115 0.76663 0.02687 0.18706 0.23840 1.17434 0.81387 0.75543 0.59546 0.92459 0.98922 0.71297 0.15916 0.20595 0.18019 1.17426 0.81393 0.76746 0.31139 0.82216 0.95076 0.85923 -0.07872 -0.23815 0.22154 1.17437 0.81397 0.75745 0.55699 0.96384 0.93443 0.72742 0.15650 0.10175 0.20541 0.51636 0.24339 0.51311 0.24269 0.51627 0.25702 0.51779 0.25419 0.51137 0.24024 0.51200 0.22923 0.51801 0.22706 0.50363 0.16112 0.51031 0.19662 5.8045 5.1738 0.2183 7.7787 -90.3434 -85.3560 -78.7134 1.6845 -0.1564 0.4317 -5.5391 -0.5517 6.0909 1.6845 -0.1564 0.4317 100.7208 41.1370 0.8520 -12.0229 15.9887 2.7999 -6.2226 -6.6095 -0.3387 1.5379 -3039.2049 -934.1837 -108.2514 -32.2299 -3.0859 16.7418 2.8749 7.0216 -0.2434 -653.2558 -455.7951 -172.0652 1.8504 -4.3976 -1.6757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.404890 0.000000 4.949627 2.280498 0.000000 5.161168 1.292037 1.288959 0.000000 4.249091 6.523599 6.538573 5.826482 0.000000 3.691179 7.445863 7.057712 6.571814 1.544378 0.000000 3.703842 5.035483 5.047782 4.306691 1.519839 2.541828 0.000000 2.440203 7.396684 6.583697 6.347982 2.535360 1.544297 2.949188 0.000000 2.413939 4.810189 4.197281 3.790249 2.561547 2.898879 1.428927 2.587117 0.000000 1.263842 6.137271 5.111027 5.000615 2.985290 2.554715 2.558119 1.526505 1.504768 0.000000 4.864363 4.176739 4.806490 3.781045 2.553346 3.827273 1.418641 4.367650 2.450861 3.843693 0.000000 2.833306 3.647117 2.781252 2.493795 3.862980 4.293497 2.469191 3.878095 1.416641 2.507818 2.828850 0.000000 4.235336 2.380867 2.382529 1.486681 4.339845 5.128191 2.820035 5.016360 2.429661 3.795705 2.424752 1.402994 0.000000 5.095539 2.771683 3.654050 2.497761 3.852611 4.966476 2.462320 5.239133 2.838307 4.342704 1.405770 2.463515 1.414834 0.000000 5.242003 6.822510 7.132206 6.289256 1.105468 2.196670 2.161751 3.503968 3.419050 3.987941 2.688910 4.595184 4.830180 4.073295 0.000000 4.627781 6.936129 6.976454 6.266200 1.111090 2.174771 2.151767 2.820789 3.095674 3.409681 3.026809 4.351590 4.808653 4.296202 1.772124 0.000000 3.852017 7.415476 7.018394 6.553808 2.182471 1.106826 2.852399 2.182110 3.114421 2.846446 4.005736 4.369798 5.168784 5.044214 2.507804 3.089846 0.000000 4.559571 8.482941 8.146151 7.641582 2.184714 1.104929 3.491996 2.183331 3.965342 3.503597 4.688664 5.373160 6.183381 5.923913 2.549113 2.475030 1.779730 0.000000 2.928386 7.739572 6.963245 6.716629 2.798150 2.181364 3.318183 1.111484 3.066251 2.138484 4.674143 4.310229 5.396381 5.570775 3.819743 2.626859 3.096707 2.504028 0.000000 2.580395 8.223781 7.211042 7.114374 3.514729 2.214802 3.968956 1.103421 3.461263 2.144606 5.381877 4.625647 5.860097 6.198878 4.376583 3.833125 2.540595 2.558799 1.776417 0.000000 5.832529 4.831988 5.775185 4.660828 2.750712 4.180149 2.175125 4.994264 3.443308 4.728794 1.095656 3.924486 3.419567 2.165710 2.478996 3.113520 4.374884 4.859042 5.237745 6.015977 0.000000 2.499421 4.003408 2.471803 2.722591 4.736659 4.914164 3.457457 4.210687 2.176742 2.696850 3.922671 1.093830 2.181598 3.457583 5.545194 5.194169 4.952258 5.981232 4.643748 4.765743 5.018303 0.000000 6.158897 2.420294 3.969267 2.689184 4.743952 5.948748 3.463134 6.310677 3.930993 5.435054 2.192111 3.441265 2.170515 1.093093 4.796258 5.136057 5.995405 6.861311 6.616002 7.278736 2.525590 4.344734 0.000000 1.4143071 0.4406830 0.3403253 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 156 156 156 156 156 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 27349 LenC2= 4855 LenP2D= 16994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.73D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.606533361342 -665.620097925199 -0.013564563857 -663.371721032586 2.248376892613 -665.755689143595 -2.383968111010 -665.781578127759 -0.025888984164 -665.850879211487 -0.069301083728 -665.901373441322 -0.050494229835 -665.939904479063 -0.038531037742 -665.971922328021 -0.032017848957 -665.972987603552 -0.001065275531 -665.973105542512 -0.000117938961 -665.973130308348 -0.000024765836 -665.973141503484 -0.000011195136 -665.973165084429 -0.000023580945 -665.973180352323 -0.000015267894 -665.973183248252 -0.000002895930 -665.973292846808 -0.000109598556 -665.973292825784 0.000000021025 -665.973292785913 0.000000039870 -665.973292936901 -0.000000150988 -665.973292992451 -0.000000055550 -665.973292995256 -0.000000002805 -665.973292995392 -0.000000000136 -665.973292995433 -0.000000000040 -665.973292995436 -0.000000000003 -665.973292995 25 6.638861976026e+02 -3.257873107071e+03 1.076779223209e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.28367679e+00 2.03551141e+00 8.58670122e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008872411 -0.053463160 -0.001316030 -0.033660147 0.039986276 0.000560020 -0.001646330 -0.050690777 -0.001630883 -0.003806417 -0.003506818 -0.000233723 -0.000149895 0.000815143 -0.007258535 0.005995897 0.004574537 0.001478855 0.004641283 0.015283715 0.004149829 0.002241644 -0.000875459 -0.009509339 0.003001176 -0.000684601 -0.002560819 0.007141200 0.029466770 0.004559617 -0.003361787 0.001352185 -0.000873098 -0.002264877 -0.010909725 -0.000463423 0.027642120 0.003244669 0.000681933 -0.002779666 0.023191240 0.001196629 -0.001790318 0.007107254 0.000720450 0.003345196 0.002218492 0.007279972 -0.000816991 0.000063969 -0.005835668 0.006097783 0.002073305 -0.000279092 0.002835179 -0.000173285 0.007833476 0.002741469 -0.007619171 0.002121886 0.001742940 0.004951299 -0.000267144 -0.000842038 -0.004637748 -0.000043592 -0.007435012 -0.001768109 -0.000311320 0.053463160 0.012975832 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.986097441508 -665.986129207600 -0.000031766092 -665.986128014602 0.000001192999 -665.986129332742 -0.000001318140 -665.986129409053 -0.000000076312 -665.986129506238 -0.000000097184 -665.986129510336 -0.000000004099 -665.986129510685 -0.000000000349 -665.986129510754 -0.000000000069 -665.986129510758 -0.000000000004 -665.986129511 10 6.629296380213e+02 -3.229623032072e+03 1.063313603038e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81001101. IVT= 95700 IEndB= 95700 NGot= 4160749568 MDV= 4081758228 LenX= 4081758228 LenY= 4081732823 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805265 -18.804944 -18.769681 -14.215899 -10.006092 -9.984965 -9.961798 -9.952423 -9.949178 -9.947333 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2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85912 0.97809 0.86832 1.34281 1.06912 0.94906 0.44096 0.21784 0.34679 1.13276 0.85882 0.99145 0.93014 1.11042 1.13598 1.03903 0.31069 0.32531 0.37193 1.13277 0.85881 0.99277 0.92966 1.36709 0.88245 1.03454 0.44505 0.18491 0.36624 1.15967 0.83046 0.89523 0.64576 0.99835 0.94897 0.95994 0.16425 0.06020 0.31233 1.17424 0.81420 0.72183 0.66350 0.85796 0.90960 0.91751 0.09434 0.18875 0.20779 1.17428 0.81429 0.72160 0.63517 0.90597 0.84817 0.90755 0.18323 0.05149 0.17445 1.17445 0.81377 0.76211 0.43292 0.92377 0.91951 0.71588 -0.09651 -0.24432 0.19135 1.17425 0.81417 0.72444 0.64993 0.87698 0.89652 0.91347 0.14424 0.11247 0.19710 1.17434 0.81376 0.74794 0.51754 0.91222 0.91096 0.78798 -0.06166 -0.17536 0.24126 1.17464 0.81374 0.79195 0.36707 0.93228 0.86377 0.65938 0.09617 0.05368 0.17461 1.17436 0.81402 0.75088 0.56747 0.91282 0.94514 0.76445 0.02795 0.18064 0.24228 1.17437 0.81390 0.75553 0.60317 0.91628 0.98381 0.71162 0.15228 0.18936 0.18566 1.17438 0.81395 0.76591 0.37415 0.79469 0.93723 0.84602 -0.08631 -0.23743 0.22853 1.17440 0.81400 0.75762 0.57021 0.95945 0.92200 0.72526 0.14540 0.09365 0.21000 0.51244 0.24806 0.50729 0.25800 0.51218 0.26300 0.51343 0.26407 0.50468 0.26086 0.50823 0.23136 0.51398 0.23574 0.49989 0.16919 0.50600 0.20316 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 O O O N C C C C C C C C C C H H H H H H H H H -0.204671 -0.206530 -0.194269 0.024831 -0.549734 -0.416193 0.407060 -0.503575 0.131029 0.072716 -0.380011 -0.485985 0.388881 -0.371983 0.239502 0.234707 0.224820 0.222501 0.234465 0.260407 0.250273 0.330921 0.290839 0.00000 2.26962030e+00 2.07484822e+00 1.23855429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7688 5.2737 0.3148 7.8224 -89.7794 -85.6281 -79.4748 1.8966 0.3053 0.0139 -4.8187 -0.6673 5.4860 1.8966 0.3053 0.0139 104.3554 43.5733 1.5728 -11.5780 16.8544 3.1256 -5.7507 -6.4637 0.8349 0.6456 -3110.0805 -973.2376 -109.5109 -34.5470 8.3197 19.2691 -3.4153 13.7922 -3.0373 -669.5671 -471.2800 -179.3686 0.0399 0.8361 -1.1310 0 -665.9861295 8.021E-9 1.611E-4 -3.5825508,-0.4961255,4.0786763,1.410046,0.2269835,0.0103617 C01 [X(C10H9N1O3)] 2.2696203 2.0748482 0.1238554 @ 0.000006751 0.000026261 -0.000226151 0.000023071 0.000203976 0.000008370 0.000083241 -0.000288737 0.000011198 0.000115054 0.000142654 -0.000021345 0.000178163 0.000151368 -0.000003123 -0.000038370 0.000104240 0.000047563 0.000008792 -0.000013151 -0.000052766 0.000290137 -0.000034055 0.000046451 -0.000245465 0.000129078 -0.000221425 -0.000130316 -0.000489516 0.000578889 0.000015743 0.000101892 0.000082517 0.000406538 0.000164739 -0.000016003 -0.000595823 -0.000060670 0.000020855 0.000001629 -0.000182297 -0.000017300 -0.000034860 -0.000001233 -0.000056530 -0.000004029 0.000033827 0.000053096 -0.000026315 -0.000007702 -0.000134439 0.000055741 -0.000001813 0.000010819 -0.000070127 -0.000007155 -0.000042222 0.000040745 -0.000047226 -0.000063322 -0.000043731 0.000040412 -0.000003087 -0.000041873 -0.000124217 -0.000002506 0.000005304 0.000159327 0.000000460 182.11189999999993 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000038445 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20541.inp" -scrdir="/scratch/" chk=000038445-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000038445 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000604 0.000162 0.024967 0.005942 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.050218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 837.3936669235 158 372 158 50 50 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 23 23 23 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 0 182.11189999999993 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.404890 0.000000 4.949627 2.280498 0.000000 5.161168 1.292037 1.288960 0.000000 4.249091 6.523599 6.538573 5.826482 0.000000 3.691179 7.445863 7.057712 6.571813 1.544377 0.000000 3.703841 5.035483 5.047782 4.306691 1.519839 2.541828 0.000000 2.440204 7.396684 6.583697 6.347982 2.535359 1.544296 2.949188 0.000000 2.413939 4.810188 4.197280 3.790248 2.561547 2.898879 1.428927 2.587118 0.000000 1.263842 6.137271 5.111028 5.000615 2.985290 2.554715 2.558120 1.526506 1.504768 0.000000 4.864362 4.176739 4.806490 3.781044 2.553346 3.827272 1.418640 4.367650 2.450860 3.843693 0.000000 2.833305 3.647117 2.781252 2.493795 3.862980 4.293496 2.469191 3.878095 1.416640 2.507818 2.828850 0.000000 4.235335 2.380867 2.382530 1.486680 4.339845 5.128190 2.820035 5.016360 2.429661 3.795704 2.424751 1.402994 0.000000 5.095538 2.771682 3.654050 2.497761 3.852612 4.966476 2.462320 5.239133 2.838307 4.342704 1.405770 2.463515 1.414834 0.000000 5.242004 6.822510 7.132207 6.289256 1.105469 2.196670 2.161752 3.503968 3.419051 3.987942 2.688911 4.595184 4.830181 4.073296 0.000000 4.627781 6.936129 6.976454 6.266200 1.111090 2.174770 2.151767 2.820788 3.095675 3.409681 3.026809 4.351590 4.808654 4.296202 1.772123 0.000000 3.852017 7.415476 7.018395 6.553808 2.182471 1.106826 2.852399 2.182110 3.114422 2.846446 4.005735 4.369797 5.168784 5.044214 2.507804 3.089846 0.000000 4.559571 8.482941 8.146151 7.641581 2.184714 1.104929 3.491996 2.183330 3.965343 3.503597 4.688664 5.373160 6.183381 5.923913 2.549113 2.475030 1.779730 0.000000 2.928386 7.739572 6.963245 6.716629 2.798150 2.181364 3.318183 1.111484 3.066251 2.138484 4.674143 4.310228 5.396381 5.570775 3.819743 2.626859 3.096707 2.504028 0.000000 2.580395 8.223782 7.211043 7.114375 3.514729 2.214802 3.968957 1.103422 3.461264 2.144606 5.381877 4.625647 5.860097 6.198879 4.376584 3.833126 2.540595 2.558799 1.776417 0.000000 5.832529 4.831987 5.775185 4.660827 2.750713 4.180149 2.175125 4.994264 3.443308 4.728794 1.095657 3.924486 3.419567 2.165710 2.478996 3.113520 4.374885 4.859043 5.237745 6.015978 0.000000 2.499420 4.003408 2.471803 2.722591 4.736659 4.914164 3.457457 4.210687 2.176742 2.696850 3.922671 1.093830 2.181598 3.457583 5.545195 5.194169 4.952258 5.981232 4.643748 4.765744 5.018303 0.000000 6.158897 2.420294 3.969268 2.689184 4.743952 5.948748 3.463134 6.310677 3.930993 5.435055 2.192111 3.441265 2.170516 1.093093 4.796259 5.136057 5.995405 6.861311 6.616002 7.278736 2.525589 4.344735 0.000000 C10H9NO3 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 0 182.11189999999993 AuxInfo=1/0/N:6,5,8,11,14,12,7,13,9,10,4,1,2,3/E:(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:23O1O1O1NCCC3CC3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s7;s1s8s9;s7;s9;s4s12;s11s13;s5;s5;s6;s6;s8;s8;s11;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4143073 0.4406830 0.3403253 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= 27349 LenC2= 4855 LenP2D= 16994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 4.73D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -665.608316709412 -665.620824715111 -0.012508005699 -663.378884827253 2.241939887857 -665.723459533503 -2.344574706250 -665.706989793711 0.016469739792 -665.906561753076 -0.199571959364 -665.838197938900 0.068363814176 -665.961196790701 -0.122998851801 -665.984325355769 -0.023128565068 -665.985649242834 -0.001323887065 -665.985892860175 -0.000243617342 -665.985932448235 -0.000039588060 -665.985971792211 -0.000039343975 -665.986013635872 -0.000041843661 -665.986032879697 -0.000019243825 -665.986034625357 -0.000001745660 -665.986138557846 -0.000103932489 -665.986138615744 -0.000000057898 -665.986138592893 0.000000022852 -665.986138650075 -0.000000057182 -665.986138691660 -0.000000041586 -665.986138697646 -0.000000005986 -665.986138697841 -0.000000000195 -665.986138697875 -0.000000000034 -665.986138697871 0.000000000004 -665.986138698 25 6.629295864963e+02 -3.229622963183e+03 1.063313571066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001045. IVT= 95644 IEndB= 95644 NGot= 402653184 MDV= 323661900 LenX= 323661900 LenY= 323636495 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= 12561 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80912356. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 7.50D-15 1.39D-09 XBig12= 4.40D+02 1.27D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 7.50D-15 1.39D-09 XBig12= 3.73D+02 3.77D+00. 69 vectors produced by pass 2 Test12= 7.50D-15 1.39D-09 XBig12= 1.14D+00 8.78D-02. 69 vectors produced by pass 3 Test12= 7.50D-15 1.39D-09 XBig12= 1.34D-03 3.49D-03. 52 vectors produced by pass 4 Test12= 7.50D-15 1.39D-09 XBig12= 2.30D-07 3.84D-05. 10 vectors produced by pass 5 Test12= 7.50D-15 1.39D-09 XBig12= 1.66D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 7.50D-15 1.39D-09 XBig12= 4.01D-15 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.960 1.104 139.525 -2.299 1.291 60.783 329.065 17.863 364.705 -7.883 6.379 97.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT951.200S Sat May 6 03:42:10 2017 -18.80527 -18.80494 -18.76968 -14.21590 -10.00609 -9.98497 -9.96180 -9.95243 -9.94918 -9.94733 -9.94437 -9.93385 -9.92679 -9.92341 -1.11477 -0.96524 -0.95943 -0.83325 -0.78165 -0.73630 -0.72362 -0.68337 -0.64378 -0.60052 -0.57169 -0.55983 -0.50720 -0.48630 -0.47374 -0.47092 -0.45865 -0.44217 -0.43437 -0.41837 -0.40653 -0.40276 -0.39375 -0.37858 -0.37501 -0.35612 -0.33923 -0.32575 -0.31980 -0.31641 -0.27435 -0.26383 -0.26226 -0.26134 -0.24295 -0.21723 -0.14321 -0.11713 -0.06287 -0.02625 0.05098 0.06141 0.07625 0.08500 0.09060 0.10304 0.12308 0.13021 0.13508 0.14207 0.14525 0.15023 0.15804 0.15917 0.17882 0.18230 0.19039 0.20034 0.21789 0.22865 0.24073 0.24749 0.25687 0.27036 0.27626 0.28377 0.29046 0.29942 0.31750 0.32026 0.32331 0.33726 0.34824 0.35487 0.36119 0.36316 0.38144 0.38523 0.40210 0.40970 0.41355 0.43662 0.44867 0.45860 0.46648 0.47764 0.49383 0.51771 0.52920 0.54890 0.55456 0.56144 0.58165 0.59146 0.63277 0.65038 0.67000 0.68250 0.68841 0.72699 0.73529 0.74103 0.78020 0.80422 0.82786 0.83550 0.85496 0.87941 0.89796 0.93150 0.95199 0.96439 0.96663 1.03713 1.04762 1.07154 1.09353 1.10911 1.12999 1.14478 1.17234 1.20012 1.31579 1.33249 1.34904 1.37783 1.41652 1.54356 1.67197 1.74728 22.25658 22.48019 22.54094 22.55368 22.56542 22.62913 22.64003 22.66532 22.69770 22.75479 31.33743 41.44427 41.53585 41.55240 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 O O O N C C C C C C C C C C H H H H H H H H H -0.204664 -0.206533 -0.194267 0.024827 -0.549728 -0.416186 0.407079 -0.503575 0.130977 0.072691 -0.380011 -0.485987 0.388919 -0.371999 0.239503 0.234711 0.224819 0.222502 0.234469 0.260408 0.250274 0.330925 0.290844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.204664 -0.206533 -0.194267 0.024827 -0.075514 0.031135 0.407079 -0.008698 0.130977 0.072691 -0.129737 -0.155061 0.388919 -0.081155 0.00000 2.29434790e+00 -2.04756191e+00 -1.22382507e-01 1.78960248e+02 1.10404835e+00 1.39525239e+02 -2.29892290e+00 1.29094529e+00 6.07830390e+01 -11.7379 -7.9645 -0.0004 0.0006 0.0007 7.0073 49.9480 58.5835 104.4732 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 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