Gaussian 09 GINC-KIMIK2022 CBGUSER 000101130 EM64L-G09RevD.01 24-Jul-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 124.09570000000001 0 1 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5824.inp" -scrdir="/scratch/" chk=000101130.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 2 5 3 6 11 4 12 13 5 7 8 14 15 16 9 17 10 18 10 19 20 1.4522 1.3713 1.5366 1.52 1.0987 1.4797 1.0951 1.0934 1.3862 1.3829 1.3815 1.0952 1.0955 1.094 1.3974 1.0846 1.3961 1.0841 1.4049 1.0866 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 5 1 1 4 2 2 2 14 14 15 4 4 9 5 5 10 7 7 10 8 8 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 3 6 11 6 11 11 4 12 13 12 13 13 5 7 7 4 8 8 14 15 16 15 16 16 9 17 17 10 18 18 10 19 19 9 20 20 103.9744 108.7956 108.9265 107.0258 112.5579 110.1206 109.2529 99.156 112.3688 111.5777 110.1147 113.406 109.8866 109.5003 129.5645 120.8624 113.4699 124.5426 121.9793 110.3262 110.9871 111.2443 106.5902 108.7148 108.8365 118.1781 121.2374 120.5833 117.7523 121.4636 120.7838 120.6395 119.7689 119.5899 120.5837 119.8061 119.6098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 2 2 1 1 1 6 6 6 11 11 11 1 1 1 3 3 3 11 11 11 2 2 12 12 13 13 3 3 7 7 3 3 5 5 1 1 4 4 4 4 17 17 5 5 18 18 7 7 19 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 6 11 4 8 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 5 7 5 7 5 7 1 8 1 8 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 20 -21.6932 -144.7237 97.2703 12.4363 -168.5965 21.9602 -94.3361 141.7247 142.7832 26.4869 -97.4523 -95.0458 148.6578 24.7187 -58.9223 58.9964 -179.661 -179.6703 -61.7516 59.5911 57.6698 175.5885 -63.0688 -14.3616 168.7793 103.6433 -73.2158 -132.7651 50.3757 1.9661 -177.0309 179.1457 0.1486 177.021 -2.5752 0.4704 -179.1258 -179.5073 0.7021 -0.6242 179.5852 -0.6014 179.8739 178.9975 -0.5272 0.4826 -179.737 -179.7253 0.0551 0.1255 -179.6554 179.651 -0.1298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3139 LenP2D= 11501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 6.99D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00459 0.01658 0.01803 0.02065 0.02095 0.02099 0.02216 0.02232 0.02242 0.02264 0.03331 0.04310 0.04571 0.05732 0.05767 0.06095 0.08115 0.08547 0.09068 0.14532 0.15973 0.16000 0.16000 0.16026 0.16068 0.16153 0.16523 0.20414 0.22034 0.22108 0.24029 0.26484 0.26657 0.28668 0.31565 0.33851 0.34220 0.34229 0.34313 0.34407 0.34760 0.35203 0.35232 0.35442 0.35725 0.36410 0.41098 0.42934 0.45754 0.46429 0.48119 0.50366 0.52188 RFO step: Lambda=-8.02182990D-08. 1 2 3 0.00249932 0.00000373 0.00000000 0.00000224 0.00000080 0.00000080 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.87183 2.65639 2.94925 2.88308 2.09381 2.87858 2.09399 2.08625 2.67607 2.65495 2.65634 2.08524 2.08645 2.08957 2.68435 2.07133 2.67909 2.06683 2.67608 2.06962 2.07094 1.86173 1.84482 1.88649 1.83522 2.02443 1.92477 1.93568 1.79573 1.93140 1.94407 1.93619 1.97732 1.87945 1.89371 2.29968 2.08878 1.97331 2.17113 2.13870 1.93323 1.92878 1.92335 1.89179 1.89070 1.89495 2.07707 2.10721 2.09890 2.04617 2.11148 2.12553 2.10023 2.09194 2.09101 2.11538 2.07968 2.08812 -0.29114 -2.46929 1.74546 0.16362 -2.98793 0.30198 -1.76723 2.42577 2.39158 0.32238 -1.76781 -1.67304 2.54093 0.45075 -0.99573 1.10112 -3.08768 -3.06258 -0.96573 1.12866 1.00750 3.10435 -1.08444 -0.21410 2.97746 1.85175 -1.23988 -2.31518 0.87638 0.03823 -3.09361 3.13693 0.00508 3.08933 -0.05054 0.00228 -3.13759 -3.13703 0.00807 -0.00631 3.13879 -0.00811 3.13445 3.13177 -0.00886 0.00029 -3.13657 3.13835 0.00148 0.00689 -3.13945 -3.13566 0.00118 -0.00009 0.00010 0.00005 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00004 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00003 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00004 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 -0.00005 -0.00002 -0.00003 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 -0.00006 0.00044 0.00003 -0.00004 0.00002 0.00001 0.00005 0.00011 -0.00005 0.00001 -0.00007 -0.00005 0.00010 0.00002 0.00003 0.00003 -0.00004 -0.00009 -0.00002 0.00005 0.00036 0.00044 -0.00007 0.00014 -0.00063 0.00006 0.00015 0.00018 0.00008 -0.00009 0.00025 -0.00027 -0.00013 0.00011 0.00002 -0.00012 0.00015 -0.00029 0.00014 0.00007 -0.00019 -0.00012 0.00037 -0.00004 -0.00009 0.00005 -0.00016 0.00010 -0.00017 -0.00001 0.00018 -0.00003 0.00006 -0.00003 0.00012 -0.00011 -0.00001 0.00326 0.00380 0.00359 -0.00190 -0.00183 -0.00332 -0.00375 -0.00358 -0.00347 -0.00390 -0.00373 -0.00374 -0.00417 -0.00399 -0.00039 0.00000 -0.00031 -0.00050 -0.00010 -0.00042 -0.00019 0.00021 -0.00010 0.00232 0.00203 0.00264 0.00235 0.00245 0.00217 -0.00029 -0.00035 -0.00004 -0.00010 0.00037 0.00026 0.00005 -0.00006 0.00000 -0.00002 0.00007 0.00005 0.00003 0.00003 0.00014 0.00014 0.00001 -0.00007 0.00003 -0.00005 -0.00006 0.00002 -0.00006 0.00002 -0.00014 0.00015 0.00005 0.00013 -0.00002 -0.00012 -0.00002 0.00000 -0.00004 0.00004 -0.00005 0.00003 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00003 0.00009 0.00000 0.00010 -0.00006 -0.00005 0.00009 -0.00008 0.00008 -0.00003 -0.00002 0.00003 0.00000 -0.00005 0.00005 0.00005 -0.00010 -0.00007 -0.00001 0.00008 0.00011 0.00002 0.00003 -0.00016 0.00000 0.00001 0.00004 0.00011 -0.00014 0.00004 -0.00003 -0.00001 0.00005 -0.00011 0.00006 -0.00010 0.00005 0.00005 0.00038 0.00039 0.00046 -0.00020 -0.00020 -0.00040 -0.00047 -0.00037 -0.00030 -0.00037 -0.00027 -0.00038 -0.00044 -0.00035 -0.00022 -0.00035 -0.00030 -0.00026 -0.00039 -0.00034 -0.00027 -0.00040 -0.00036 0.00029 0.00020 0.00031 0.00022 0.00027 0.00019 -0.00006 -0.00006 0.00002 0.00002 0.00006 0.00010 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00004 0.00001 -0.00001 -0.00061 0.00008 0.00049 0.00016 -0.00007 -0.00009 -0.00001 0.00005 0.00007 -0.00001 -0.00004 -0.00003 -0.00001 0.00008 0.00003 0.00003 0.00005 -0.00003 -0.00010 -0.00001 0.00003 0.00045 0.00044 0.00003 0.00008 -0.00069 0.00016 0.00007 0.00026 0.00005 -0.00011 0.00028 -0.00027 -0.00018 0.00016 0.00007 -0.00022 0.00008 -0.00030 0.00022 0.00018 -0.00017 -0.00010 0.00021 -0.00004 -0.00008 0.00009 -0.00005 -0.00004 -0.00013 -0.00004 0.00017 0.00002 -0.00005 0.00003 0.00002 -0.00007 0.00004 0.00364 0.00418 0.00405 -0.00209 -0.00203 -0.00372 -0.00421 -0.00395 -0.00377 -0.00427 -0.00400 -0.00411 -0.00461 -0.00434 -0.00061 -0.00034 -0.00061 -0.00076 -0.00049 -0.00076 -0.00046 -0.00019 -0.00046 0.00261 0.00224 0.00295 0.00257 0.00273 0.00235 -0.00035 -0.00041 -0.00002 -0.00008 0.00043 0.00036 0.00001 -0.00006 0.00000 -0.00003 0.00007 0.00004 0.00007 0.00004 0.00014 0.00011 0.00001 -0.00005 0.00004 -0.00002 -0.00008 -0.00002 -0.00005 0.00001 2.87122 2.65648 2.94974 2.88324 2.09374 2.87849 2.09397 2.08630 2.67614 2.65495 2.65630 2.08521 2.08644 2.08965 2.68438 2.07136 2.67915 2.06680 2.67597 2.06961 2.07097 1.86218 1.84526 1.88652 1.83531 2.02375 1.92492 1.93575 1.79599 1.93145 1.94395 1.93647 1.97704 1.87927 1.89388 2.29975 2.08856 1.97339 2.17083 2.13893 1.93341 1.92861 1.92326 1.89200 1.89066 1.89487 2.07716 2.10716 2.09887 2.04604 2.11144 2.12570 2.10025 2.09189 2.09104 2.11540 2.07962 2.08816 -0.28750 -2.46511 1.74951 0.16152 -2.98996 0.29826 -1.77144 2.42182 2.38781 0.31811 -1.77181 -1.67716 2.53633 0.44641 -0.99634 1.10077 -3.08829 -3.06333 -0.96622 1.12790 1.00704 3.10416 -1.08490 -0.21149 2.97970 1.85469 -1.23730 -2.31246 0.87873 0.03788 -3.09402 3.13691 0.00500 3.08975 -0.05019 0.00229 -3.13765 -3.13703 0.00804 -0.00624 3.13883 -0.00804 3.13449 3.13190 -0.00875 0.00030 -3.13663 3.13838 0.00146 0.00681 -3.13947 -3.13572 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000020 0.009090 0.002500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.650219e-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 1 1 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 2 5 3 6 11 4 12 13 5 7 8 14 15 16 9 17 10 18 10 19 20 1.5197 1.4057 1.5607 1.5257 1.108 1.5233 1.1081 1.104 1.4161 1.4049 1.4057 1.1035 1.1041 1.1058 1.4205 1.0961 1.4177 1.0937 1.4161 1.0952 1.0959 -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|-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 2 1 1 1 3 3 6 2 2 2 4 4 12 3 3 5 1 1 4 2 2 2 14 14 15 4 4 9 5 5 10 7 7 10 8 8 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 5 3 6 11 6 11 11 4 12 13 12 13 13 5 7 7 4 8 8 14 15 16 15 16 16 9 17 17 10 18 18 10 19 19 9 20 20 106.6692 105.7007 108.0879 105.1506 115.9914 110.2811 110.9065 102.8879 110.661 111.3868 110.9356 113.2919 107.6848 108.5018 131.7617 119.6783 113.0623 124.3964 122.5387 110.7661 110.5112 110.2 108.3914 108.329 108.5726 119.0072 120.7344 120.2584 117.2371 120.9787 121.784 120.3343 119.8594 119.8063 121.2022 119.1571 119.6402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 5 5 5 2 2 1 1 1 6 6 6 11 11 11 1 1 1 3 3 3 11 11 11 2 2 12 12 13 13 3 3 7 7 3 3 5 5 1 1 4 4 4 4 17 17 5 5 18 18 7 7 19 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 2 2 2 5 5 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 6 11 4 8 4 12 13 4 12 13 4 12 13 14 15 16 14 15 16 14 15 16 5 7 5 7 5 7 1 8 1 8 9 17 9 17 10 18 10 18 10 19 10 19 9 20 9 20 8 20 8 -16.6809 -141.4799 100.0076 9.3745 -171.196 17.302 -101.2548 138.9864 137.0277 18.4709 -101.288 -95.8584 145.5848 25.826 -57.0512 63.0894 -176.9108 -175.4727 -55.3321 64.6677 57.7257 177.8663 -62.1339 -12.2671 170.5959 106.0973 -71.0397 -132.6502 50.2128 2.1906 -177.251 179.7329 0.2913 177.0054 -2.896 0.1306 -179.7707 -179.7387 0.4622 -0.3613 179.8395 -0.4647 179.5905 179.4372 -0.5076 0.0166 -179.7124 179.814 0.085 0.3948 -179.8774 -179.6604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.452167 0.000000 2.430625 1.536632 0.000000 2.305713 2.296621 1.479730 0.000000 1.371304 2.225095 2.341097 1.386241 0.000000 2.418890 1.519986 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113 114 115 116 117 118 119 120 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13232 0.85931 0.94814 0.90163 0.99719 1.14693 1.30317 0.18142 0.32988 0.44208 1.17441 0.81402 0.74791 0.52733 0.85888 0.75971 0.94586 0.00273 0.03540 0.15519 1.17418 0.81415 0.72543 0.63748 0.88082 0.90243 0.93779 0.08417 0.15035 0.25127 1.17425 0.81395 0.75408 0.33610 0.92566 0.91283 0.81283 -0.07633 -0.11843 0.22543 1.17435 0.81380 0.77693 0.26515 0.82369 0.94117 0.82558 -0.03038 0.03358 0.17862 1.17420 0.81431 0.72905 0.67480 0.88645 0.93295 0.91444 0.15828 0.22533 0.21022 1.17434 0.81405 0.75078 0.53357 0.92443 0.94647 0.77040 0.04134 0.20999 0.23968 1.17428 0.81411 0.74827 0.52026 0.91531 0.94944 0.79646 0.02265 0.18106 0.25244 1.17436 0.81417 0.75235 0.50771 0.93433 0.91671 0.77871 0.12452 -0.00571 0.25339 1.17439 0.81415 0.75614 0.50958 0.93371 0.92477 0.75978 0.09320 -0.00078 0.24583 0.52270 0.24807 0.51484 0.24614 0.51506 0.24558 0.51375 0.24996 0.51189 0.26022 0.51333 0.27091 0.52126 0.23354 0.51700 0.23018 0.52049 0.25138 0.52010 0.24855 0.7600 1.7090 0.2299 1.8844 -52.6925 -56.3590 -61.2954 3.3901 0.9877 0.0854 4.0898 0.4233 -4.5131 3.3901 0.9877 0.0854 -18.0358 -0.7854 1.8003 -13.1669 0.2748 1.2991 4.5474 -0.6666 0.8656 0.1520 -1334.2861 -403.1635 -95.2481 -2.7093 14.5525 2.8227 2.3081 3.6342 -0.4565 -292.7617 -266.9052 -93.7476 0.2352 4.2904 -0.5614 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.519708 0.000000 2.455377 1.560676 0.000000 2.353926 2.411762 1.523281 0.000000 1.405702 2.347565 2.386384 1.416113 0.000000 2.465131 1.525662 2.617306 3.696676 3.566004 0.000000 3.661765 3.799808 2.673018 1.404941 2.439142 5.059844 0.000000 2.486848 3.707997 3.736677 2.474399 1.405673 4.848865 2.868038 0.000000 4.194872 4.760965 3.913483 2.434582 2.794954 6.039947 1.420497 2.468902 0.000000 3.738066 4.717895 4.315302 2.817008 2.410390 5.946207 2.460710 1.417715 1.416119 0.000000 2.101744 1.107996 2.205029 2.969690 2.890149 2.182140 4.262159 4.140728 5.191033 5.136201 0.000000 3.064441 2.209965 1.108089 2.180483 3.042289 2.669108 3.100862 4.322638 4.354869 4.834431 3.064086 0.000000 3.332420 2.216107 1.103997 2.206611 3.237460 3.227372 3.025005 4.526853 4.363044 4.957757 2.392377 1.786034 0.000000 2.690007 2.176938 3.561271 4.456718 4.018270 1.103462 5.855628 5.154062 6.696816 6.398292 2.518338 3.735623 4.153923 0.000000 2.736637 2.174199 2.851077 3.780702 3.660761 1.104102 5.052180 4.853381 5.980370 5.890324 3.099415 2.524263 3.655617 1.790378 0.000000 3.437849 2.171491 2.917969 4.270773 4.419157 1.105754 5.559726 5.770778 6.691701 6.771977 2.539152 2.857559 3.196700 1.791015 1.794280 0.000000 4.532881 4.369822 2.986443 2.179293 3.439293 5.549761 1.096103 3.964114 2.188244 3.453984 4.792271 3.243378 3.034403 6.453509 5.537089 5.865817 0.000000 2.771667 4.207979 4.561672 3.463819 2.180552 5.186040 3.961670 1.093719 3.467368 2.199904 4.579198 5.136312 5.390370 5.271174 5.195546 6.194334 5.057758 0.000000 5.289753 5.803815 4.837424 3.428224 3.890095 7.078653 2.183202 3.455598 1.095196 2.178689 6.206238 5.206467 5.168570 7.771156 6.989402 7.681775 2.518108 4.368082 0.000000 4.646716 5.742988 5.409125 3.912864 3.406473 6.938609 3.450259 2.173664 2.177473 1.095895 6.126936 5.908351 6.043788 7.314893 6.854322 7.806781 4.354827 2.527871 2.502485 0.000000 3.3493182 0.9658973 0.7737978 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3134 LenP2D= 11414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.421841451925 -423.489502345175 -0.067660893250 -423.592993161576 -0.103490816401 -423.594438643401 -0.001445481825 -423.602545094100 -0.008106450699 -423.602728507144 -0.000183413044 -423.602733334120 -0.000004826976 -423.602736214972 -0.000002880852 -423.602673199690 0.000063015282 -423.602673305551 -0.000000105861 -423.602673344069 -0.000000038518 -423.602673403952 -0.000000059883 -423.602673408698 -0.000000004746 -423.602673408774 -0.000000000076 -423.602673408784 -0.000000000010 -423.602673408779 0.000000000005 -423.602673409 16 4.222011094785e+02 -2.002329798907e+03 6.484888509917e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27408832. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.99003014e-01 6.72353807e-01 9.04664190e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006216163 -0.018550778 -0.003199130 0.045611747 0.016878688 0.000159004 0.003961996 -0.001432111 0.004351996 -0.009863761 0.018142861 0.000350929 -0.016771868 -0.010364933 -0.002541651 0.002791103 -0.008720115 0.000492737 -0.004892507 0.006098700 -0.000373439 -0.005587973 -0.017229666 -0.000216301 -0.015867735 0.000763544 -0.000645757 -0.009770471 0.002436968 -0.000944421 -0.000855201 0.000216325 0.007444838 0.005593755 0.003908679 -0.005628797 0.002610295 0.005453191 0.001945010 0.004718621 -0.004433013 0.002387328 -0.002421750 0.001938149 -0.005869652 0.003456523 0.005294805 0.001919653 0.000085545 0.007517511 0.000175790 0.001721682 -0.006882674 0.000158766 -0.005788408 0.002410303 0.000094504 -0.004947758 -0.003446433 -0.000061406 0.045611747 0.009072035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -423.613512662805 -423.613532756981 -0.000020094177 -423.613532555951 0.000000201030 -423.613532871797 -0.000000315846 -423.613532882410 -0.000000010613 -423.613532884850 -0.000000002439 -423.613532885124 -0.000000000274 -423.613532885142 -0.000000000019 -423.613532885145 -0.000000000002 -423.613532885 9 4.214334113964e+02 -1.981399021682e+03 6.385514447395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27407600. IVT= 63230 IEndB= 63230 NGot= 939524096 MDV= 913103437 LenX= 913103437 LenY= 913088596 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= 7260 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 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 -18.780393 -9.961796 -9.951046 -9.911798 -9.909323 -9.904815 -9.903167 -9.899985 -9.897314 -9.893615 -0.960915 -0.769795 -0.726953 -0.684874 -0.663089 -0.619458 -0.546335 -0.539249 -0.522382 -0.452678 -0.445659 -0.423500 -0.407388 -0.385657 -0.371176 -0.361559 -0.352509 -0.342067 -0.327473 -0.322218 -0.307875 -0.304446 -0.280332 -0.266306 -0.219113 -0.181211 -0.034448 -0.019725 0.056582 0.072720 0.099456 0.103038 0.108866 0.117878 0.139095 0.146844 0.148145 0.157667 0.160317 0.176188 0.179882 0.185051 0.197659 0.225586 0.234178 0.238602 0.254711 0.267354 0.275936 0.279288 0.302853 0.311779 0.317562 0.332933 0.345501 0.361881 0.366708 0.370247 0.374038 0.393448 0.399067 0.409603 0.417512 0.424302 0.430698 0.447960 0.464517 0.478216 0.503568 0.515656 0.567479 0.570514 0.619315 0.631975 0.641734 0.666092 0.713966 0.749238 0.830556 0.836389 0.873976 0.915554 0.922113 0.950875 0.971142 0.991283 1.006113 1.019908 1.068328 1.087612 1.105426 1.109855 1.150925 1.171614 1.195086 1.264121 1.284525 1.410064 1.456012 1.803536 22.298538 22.503352 22.531163 22.579652 22.622604 22.629274 22.664068 22.688451 22.783128 41.573792 29.116564 15.960308 15.954283 15.956284 15.953995 15.955546 15.956658 15.955093 15.956480 15.956243 2.427597 1.571857 1.548215 1.557706 1.695679 1.520120 1.569289 1.427170 1.537511 1.238954 1.187592 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6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13242 0.85926 0.95146 0.91706 0.97382 1.12994 1.29979 0.20326 0.35490 0.45968 1.17454 0.81401 0.74995 0.55189 0.83519 0.73797 0.94132 0.01002 0.04236 0.14834 1.17425 0.81417 0.72316 0.66559 0.85853 0.89430 0.93123 0.08667 0.16046 0.23410 1.17434 0.81402 0.75209 0.38601 0.90517 0.89561 0.80589 -0.07371 -0.12257 0.23050 1.17445 0.81386 0.77497 0.32703 0.80462 0.92671 0.80956 -0.03031 0.00424 0.19169 1.17423 0.81434 0.72843 0.68450 0.88181 0.92875 0.90911 0.15744 0.22219 0.20366 1.17439 0.81409 0.75030 0.55213 0.90882 0.93823 0.76592 0.03672 0.20127 0.24738 1.17433 0.81416 0.74790 0.53647 0.89837 0.94023 0.79401 0.03201 0.16842 0.25864 1.17439 0.81421 0.75174 0.51938 0.92414 0.90784 0.77802 0.12308 -0.00342 0.25859 1.17443 0.81418 0.75609 0.52182 0.92373 0.91825 0.75528 0.09140 -0.00183 0.24887 0.51805 0.25472 0.50965 0.25906 0.51115 0.25575 0.50887 0.25238 0.50823 0.26373 0.50804 0.28069 0.51603 0.24728 0.51207 0.24094 0.51602 0.26040 0.51600 0.25871 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O C C C C C C C C C H H H H H H H H H H -0.281589 -0.005579 -0.542455 0.232645 0.203178 -0.704451 -0.389256 -0.364541 -0.247973 -0.202219 0.227233 0.231290 0.233107 0.238750 0.228044 0.211263 0.236690 0.246990 0.223580 0.225294 0.00000 3.88867505e-01 7.03046298e-01 7.12068374e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9884 1.7870 0.1810 2.0501 -51.2866 -56.4508 -61.7652 3.5033 1.0317 0.2298 5.2143 0.0500 -5.2643 3.5033 1.0317 0.2298 -12.8067 -1.6999 0.8724 -12.9445 0.2089 0.4018 5.7149 -0.6896 0.2310 0.4571 -1375.9315 -413.6665 -99.4002 -4.6078 13.5404 2.2100 2.6402 -0.0997 0.3204 -304.0103 -279.7900 -97.2573 0.3347 2.5675 -0.2023 0 -423.6135329 6.132E-9 4.436E-5 3.8766964,0.0372074,-3.9139038,2.6046483,0.7670639,0.1708738 C01 [X(C9H10O1)] 0.3888675 0.7030463 0.0712068 @ 0.000144789 0.000016381 0.000047936 -0.000036662 -0.000124029 0.000007389 -0.000046429 -0.000005142 -0.000016059 0.000068283 0.000113058 -0.000001355 -0.000183333 0.000018915 -0.000012629 -0.000012067 -0.000035350 -0.000028616 0.000015186 -0.000036857 -0.000009033 0.000062805 -0.000052527 0.000003858 -0.000012438 -0.000058640 -0.000005417 -0.000023868 0.000082093 -0.000000221 -0.000007233 0.000005902 0.000001315 0.000012602 0.000013982 -0.000005361 0.000001688 0.000012436 -0.000003441 0.000006886 0.000014155 0.000015001 -0.000007511 0.000007923 0.000008100 0.000008939 0.000013608 0.000003106 -0.000005856 0.000006984 -0.000008731 0.000010116 0.000007400 0.000009583 0.000004610 0.000008303 -0.000006451 -0.000000506 -0.000008596 0.000001026 124.09570000000001 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000101130 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C9H10O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6317.inp" -scrdir="/scratch/" chk=000101130-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000184 0.000044 0.007547 0.002676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.430678e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 497.8006305295 120 280 120 36 36 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.09570000000001 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.519708 0.000000 2.455377 1.560676 0.000000 2.353926 2.411763 1.523281 0.000000 1.405702 2.347566 2.386384 1.416113 0.000000 2.465131 1.525661 2.617306 3.696675 3.566004 0.000000 3.661765 3.799808 2.673019 1.404941 2.439142 5.059844 0.000000 2.486848 3.707998 3.736678 2.474399 1.405673 4.848865 2.868038 0.000000 4.194871 4.760965 3.913483 2.434582 2.794953 6.039946 1.420497 2.468902 0.000000 3.738067 4.717896 4.315302 2.817008 2.410390 5.946208 2.460710 1.417716 1.416119 0.000000 2.101744 1.107996 2.205029 2.969690 2.890149 2.182140 4.262159 4.140728 5.191033 5.136202 0.000000 3.064440 2.209965 1.108089 2.180482 3.042289 2.669107 3.100862 4.322638 4.354868 4.834431 3.064086 0.000000 3.332420 2.216107 1.103997 2.206611 3.237460 3.227372 3.025005 4.526854 4.363044 4.957757 2.392377 1.786034 0.000000 2.690006 2.176938 3.561271 4.456717 4.018270 1.103462 5.855627 5.154062 6.696816 6.398292 2.518338 3.735623 4.153923 0.000000 2.736637 2.174198 2.851077 3.780702 3.660762 1.104102 5.052179 4.853381 5.980369 5.890325 3.099414 2.524263 3.655617 1.790378 0.000000 3.437849 2.171491 2.917969 4.270772 4.419157 1.105754 5.559726 5.770778 6.691700 6.771977 2.539152 2.857558 3.196700 1.791015 1.794279 0.000000 4.532881 4.369823 2.986444 2.179294 3.439293 5.549762 1.096103 3.964114 2.188244 3.453983 4.792271 3.243378 3.034403 6.453509 5.537088 5.865817 0.000000 2.771667 4.207979 4.561672 3.463819 2.180552 5.186041 3.961670 1.093719 3.467367 2.199904 4.579198 5.136312 5.390370 5.271173 5.195546 6.194333 5.057758 0.000000 5.289753 5.803816 4.837424 3.428224 3.890095 7.078654 2.183202 3.455598 1.095197 2.178688 6.206238 5.206467 5.168571 7.771156 6.989402 7.681775 2.518108 4.368083 0.000000 4.646716 5.742988 5.409126 3.912864 3.406472 6.938609 3.450259 2.173663 2.177473 1.095895 6.126935 5.908351 6.043788 7.314893 6.854322 7.806781 4.354826 2.527871 2.502485 0.000000 C9H10O 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 0 124.09570000000001 AuxInfo=1/0/N:6,9,10,7,8,3,2,4,5,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:20OCCC3C3CC3C3C3C3HHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s4;s5;s7;s8s9;s2;s3;s3;s6;s6;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;; 3.3493184 0.9658972 0.7737978 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= 3240 NPrTT= 16530 LenC2= 3134 LenP2D= 11414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 7.67D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -423.448872510092 -423.507757616714 -0.058885106622 -423.601712382012 -0.093954765299 -423.605241729715 -0.003529347703 -423.613219818279 -0.007978088564 -423.613542219179 -0.000322400900 -423.613551891525 -0.000009672347 -423.613556607199 -0.000004715674 -423.613531737298 0.000024869901 -423.613531794115 -0.000000056817 -423.613531882927 -0.000000088812 -423.613531940486 -0.000000057558 -423.613531946061 -0.000000005575 -423.613531946178 -0.000000000117 -423.613531946181 -0.000000000003 -423.613531946186 -0.000000000005 -423.613531946 16 4.214334171058e+02 -1.981399031207e+03 6.385514516252e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27407800. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27405215. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.80D-15 1.59D-09 XBig12= 2.31D+02 8.39D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.80D-15 1.59D-09 XBig12= 6.51D+01 1.82D+00. 60 vectors produced by pass 2 Test12= 4.80D-15 1.59D-09 XBig12= 3.42D-01 7.34D-02. 60 vectors produced by pass 3 Test12= 4.80D-15 1.59D-09 XBig12= 7.93D-05 9.40D-04. 35 vectors produced by pass 4 Test12= 4.80D-15 1.59D-09 XBig12= 9.96D-09 1.43D-05. 3 vectors produced by pass 5 Test12= 4.80D-15 1.59D-09 XBig12= 6.32D-13 8.25D-08. 2 vectors produced by pass 6 Test12= 4.80D-15 1.59D-09 XBig12= 3.63D-16 2.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 280 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.365 -2.242 97.944 2.866 0.006 53.390 229.751 1.597 202.230 9.009 0.330 83.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT543.700S 2017-07-24T21:44:14.000+02:00 -18.78039 -9.96180 -9.95105 -9.91180 -9.90932 -9.90482 -9.90317 -9.89998 -9.89731 -9.89361 -0.96091 -0.76979 -0.72695 -0.68487 -0.66309 -0.61946 -0.54633 -0.53925 -0.52238 -0.45268 -0.44566 -0.42350 -0.40739 -0.38566 -0.37118 -0.36156 -0.35251 -0.34207 -0.32747 -0.32222 -0.30788 -0.30445 -0.28033 -0.26631 -0.21911 -0.18121 -0.03445 -0.01973 0.05658 0.07272 0.09946 0.10304 0.10887 0.11788 0.13909 0.14684 0.14814 0.15767 0.16032 0.17619 0.17988 0.18505 0.19766 0.22559 0.23418 0.23860 0.25471 0.26735 0.27594 0.27929 0.30285 0.31178 0.31756 0.33293 0.34550 0.36188 0.36671 0.37025 0.37404 0.39345 0.39907 0.40960 0.41751 0.42430 0.43070 0.44796 0.46452 0.47822 0.50357 0.51566 0.56748 0.57052 0.61931 0.63198 0.64173 0.66609 0.71397 0.74924 0.83056 0.83639 0.87398 0.91555 0.92211 0.95087 0.97114 0.99129 1.00611 1.01991 1.06833 1.08761 1.10543 1.10986 1.15093 1.17162 1.19509 1.26412 1.28453 1.41006 1.45601 1.80354 22.29854 22.50335 22.53116 22.57965 22.62260 22.62927 22.66407 22.68845 22.78313 41.57379 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 O C C C C C C C C C H H H H H H H H H H -0.281594 -0.005572 -0.542458 0.232638 0.203192 -0.704454 -0.389256 -0.364542 -0.247974 -0.202219 0.227230 0.231291 0.233106 0.238751 0.228044 0.211263 0.236689 0.246989 0.223580 0.225294 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.281594 0.221658 -0.078061 0.232638 0.203192 -0.026396 -0.152566 -0.117552 -0.024394 0.023076 0.00000 -3.92725478e-01 7.00558596e-01 -7.45020263e-02 1.32364934e+02 -2.24205619e+00 9.79443906e+01 2.86621662e+00 5.82747435e-03 5.33897680e+01 -6.2818 -0.0006 0.0005 0.0006 8.8092 17.3143 55.8041 177.0420 216.4838 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 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 55.5756 177.0201 216.4814 240.1108 267.8169 408.5642 415.4776 423.7536 517.3015 539.8545 586.6698 634.7871 709.6021 753.0870 761.1780 794.8586 845.0633 853.4613 889.4231 911.7097 934.9421 970.1768 1015.1510 1031.5974 1080.2295 1096.0839 1140.5465 1160.2322 1163.8008 1184.5031 1230.8151 1236.0959 1286.7648 1305.7630 1346.3128 1389.2442 1399.0232 1446.3743 1459.1044 1461.8473 1471.5896 1477.4343 1605.1054 1617.5446 2980.1598 2989.4865 2992.6824 3056.5273 3086.3004 3099.7363 3126.3040 3136.8384 3158.0499 3173.3951 3.1664 2.5383 1.2099 3.8443 2.6276 2.9301 2.8456 3.2567 3.2622 3.8435 6.5463 5.2084 3.0891 1.4651 4.0497 3.6133 4.7506 1.3567 2.4560 1.4495 1.3544 1.2966 2.0884 1.9006 1.9016 1.8349 1.9118 2.1143 1.0971 1.4868 2.6134 1.3740 1.4512 1.3244 1.5391 1.3445 4.5993 2.4610 1.0878 1.1614 2.2569 1.0865 7.1762 7.6222 1.0661 1.0379 1.0834 1.0982 1.0987 1.1006 1.0860 1.0906 1.0957 1.0982 0.0058 0.0469 0.0334 0.1306 0.1110 0.2882 0.2894 0.3446 0.5143 0.6600 1.3275 1.2366 0.9165 0.4896 1.3825 1.3450 1.9989 0.5823 1.1447 0.7099 0.6975 0.7191 1.2680 1.1917 1.3074 1.2988 1.4652 1.6769 0.8755 1.2290 2.3326 1.2369 1.4157 1.3304 1.6437 1.5288 5.3038 3.0333 1.3645 1.4623 2.8797 1.3974 10.8932 11.7501 5.5787 5.4651 5.7171 6.0446 6.1659 6.2306 6.2539 6.3229 6.4386 6.5158 0.9181 4.2785 0.7082 3.0246 1.9668 2.1494 6.8185 2.3277 0.6919 0.5879 2.4112 1.3392 4.6239 86.7614 14.4696 20.0296 31.0478 3.2919 22.0778 0.6217 3.2818 0.0619 15.1025 30.6934 13.3347 13.4322 6.3667 27.9787 3.4099 19.4938 88.3841 16.9591 2.9531 0.1679 16.0811 18.2384 15.7950 22.8360 8.9857 14.5783 67.3966 15.3659 16.2139 17.3042 26.2163 26.9404 36.7782 21.2365 28.4399 33.2187 1.1834 17.3464 29.5923 11.9579 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.01 0.18 0.04 0.01 0.01 0.00 -0.02 0.18 0.01 0.00 0.06 0.01 0.00 0.09 -0.12 0.00 -0.25 0.02 0.00 -0.04 0.01 0.00 0.02 0.02 0.00 -0.13 0.02 0.00 -0.10 0.27 0.03 -0.03 0.02 -0.18 0.25 -0.05 0.09 0.30 -0.06 0.00 -0.37 -0.35 -0.01 -0.21 -0.07 0.00 -0.40 0.02 0.00 -0.07 0.01 0.00 0.04 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