Gaussian 09 GINC-KIMIK2023 CBGUSER 000070945 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23853.inp" -scrdir="/scratch/" chk=000070945.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 000070945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 7 8 7 8 9 10 5 6 11 12 7 13 14 8 15 16 17 18 19 1.2319 1.2318 1.5177 1.5178 1.5222 1.0973 1.5202 1.5204 1.0974 1.0956 1.5113 1.0952 1.095 1.5113 1.095 1.0952 1.0953 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 8 8 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 1 1 3 2 2 3 3 3 3 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 5 5 3 6 6 17 18 19 18 19 19 114.0152 109.6869 106.666 109.6985 106.6639 109.9893 111.1096 109.528 109.6221 109.5193 109.6074 107.3768 110.2377 109.6289 111.3254 108.7683 108.5509 108.2671 110.239 111.3133 109.6362 108.5482 108.7714 108.2704 121.0933 120.9875 117.6571 121.0824 120.9806 117.6767 110.9878 111.4235 110.9945 107.5584 108.1603 107.5537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 15 15 16 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 1 5 1 5 1 5 2 6 2 6 2 6 17 18 19 17 18 19 17 18 19 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 2 3 2 3 2 3 152.3186 -33.506 -84.2227 89.9527 34.8617 -150.9628 -152.3259 33.4789 84.2217 -89.9735 -34.8678 150.9369 177.1698 -62.9877 56.8533 -56.8709 62.9716 -177.1874 60.1516 179.9941 -60.1649 -59.1173 -178.8237 61.4088 62.0101 -57.6963 -177.4638 179.5822 59.8758 -59.8917 59.0824 -61.4332 178.7981 -62.0501 177.4343 57.6656 -179.6085 59.8759 -59.8928 -139.2607 46.5573 -19.0345 166.7835 98.561 -75.6209 139.3053 -46.4932 -98.5323 75.6691 19.0674 -166.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2715 LenP2D= 10164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.16D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00473 0.00693 0.00738 0.01519 0.02098 0.03303 0.03721 0.04252 0.04611 0.05059 0.05399 0.05540 0.05811 0.05845 0.06105 0.06268 0.07890 0.08259 0.09184 0.09262 0.09903 0.11876 0.14344 0.14840 0.15694 0.15972 0.16018 0.19231 0.20386 0.24469 0.25068 0.25639 0.28702 0.29245 0.29955 0.29983 0.30545 0.32545 0.33865 0.33988 0.34098 0.34130 0.34185 0.34208 0.34216 0.34217 0.34255 0.35286 0.83195 0.90355 RFO step: Lambda=-6.88709519D-07. 1 2 0.00080709 0.00000085 0.00000300 0.00000292 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.37735 2.37733 2.90790 2.90800 2.95983 2.08764 2.93080 2.93093 2.09145 2.08770 2.88757 2.08418 2.09766 2.88774 2.09764 2.08418 2.08565 2.08702 2.08564 1.97885 1.90811 1.89107 1.90788 1.89122 1.88438 1.95015 1.91246 1.90983 1.91253 1.90986 1.86714 1.94064 1.95028 1.90286 1.89456 1.89590 1.87783 1.94129 1.90278 1.95014 1.89551 1.89459 1.87773 2.10806 2.14031 2.03480 2.10786 2.14022 2.03511 1.91350 1.95879 1.91344 1.89235 1.89210 1.89235 2.44441 -0.70075 -1.70529 1.43273 0.34432 -2.80084 -2.43956 0.69933 1.71002 -1.43429 -0.33956 2.79933 3.09149 -1.08767 1.01631 -1.01621 1.08782 -3.09138 1.03766 -3.14149 -1.03751 -0.96528 -3.08522 1.12456 1.15785 -0.96209 -3.03549 -3.08323 1.08002 -0.99339 0.96407 -1.12565 3.08440 -1.15902 3.03445 0.96132 3.08200 0.99228 -1.08085 -2.30297 0.84226 -0.15080 2.99443 1.88624 -1.25171 2.29923 -0.83960 -1.88992 1.25443 0.14679 -2.99204 0.00016 0.00021 -0.00002 -0.00002 -0.00011 -0.00001 -0.00001 -0.00004 -0.00002 0.00000 -0.00014 -0.00002 0.00004 -0.00013 0.00007 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00006 -0.00001 -0.00002 -0.00004 0.00003 0.00002 0.00002 0.00000 -0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00004 0.00001 0.00000 -0.00004 0.00002 0.00003 -0.00001 0.00000 -0.00007 0.00008 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00004 0.00000 0.00006 -0.00003 0.00003 -0.00009 0.00003 -0.00005 0.00007 -0.00006 0.00006 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 0.00006 0.00000 0.00005 -0.00001 0.00005 -0.00007 0.00002 -0.00010 0.00003 -0.00009 -0.00002 0.00000 -0.00010 -0.00019 0.00032 0.00005 0.00001 -0.00011 0.00005 -0.00004 0.00014 0.00005 0.00000 -0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00001 0.00062 -0.00040 0.00022 -0.00021 0.00007 -0.00033 0.00003 0.00002 0.00001 -0.00005 -0.00002 0.00001 0.00047 -0.00010 0.00005 -0.00001 -0.00025 -0.00018 -0.00012 0.00011 0.00003 0.00011 -0.00004 -0.00009 -0.00016 -0.00018 0.00036 0.00002 -0.00010 0.00007 -0.00013 -0.00013 -0.00007 0.00010 0.00012 0.00011 -0.00037 0.00256 -0.00051 0.00243 -0.00101 0.00193 -0.00417 -0.00125 -0.00393 -0.00101 -0.00346 -0.00054 -0.00020 -0.00024 -0.00023 0.00016 0.00012 0.00013 -0.00005 -0.00009 -0.00008 0.00064 0.00039 0.00065 0.00061 0.00036 0.00063 0.00064 0.00039 0.00065 0.00048 0.00034 0.00036 0.00047 0.00033 0.00035 0.00049 0.00036 0.00037 0.00069 -0.00230 0.00086 -0.00213 0.00050 -0.00249 0.00284 -0.00014 0.00298 0.00000 0.00291 -0.00007 0.00025 0.00025 0.00014 0.00012 -0.00053 -0.00007 0.00002 0.00000 -0.00008 0.00007 -0.00039 -0.00008 0.00018 -0.00042 0.00018 -0.00007 0.00004 0.00006 0.00005 -0.00088 0.00024 0.00011 0.00027 0.00009 0.00020 -0.00051 0.00038 -0.00006 0.00037 -0.00007 -0.00008 0.00000 0.00048 -0.00062 0.00024 -0.00021 0.00011 -0.00010 -0.00060 0.00049 -0.00016 0.00024 0.00012 -0.00013 0.00033 -0.00020 -0.00010 0.00035 -0.00024 -0.00009 0.00002 -0.00007 0.00003 0.00008 0.00003 -0.00162 -0.00187 -0.00169 -0.00195 -0.00126 -0.00151 0.00096 0.00209 0.00105 0.00218 0.00060 0.00173 0.00036 0.00036 0.00036 -0.00039 -0.00040 -0.00039 -0.00001 -0.00002 -0.00001 -0.00025 -0.00089 -0.00091 0.00014 -0.00050 -0.00053 0.00021 -0.00042 -0.00045 0.00043 0.00107 0.00101 0.00004 0.00068 0.00062 -0.00003 0.00061 0.00055 0.00100 0.00126 0.00176 0.00202 0.00190 0.00216 -0.00051 -0.00166 -0.00141 -0.00256 -0.00122 -0.00238 0.00023 0.00025 0.00004 -0.00006 -0.00021 -0.00002 0.00003 -0.00011 -0.00002 0.00003 -0.00025 -0.00003 0.00017 -0.00044 0.00020 -0.00003 0.00003 0.00005 0.00004 -0.00025 -0.00016 0.00032 0.00006 0.00016 -0.00013 -0.00047 0.00040 -0.00006 0.00032 -0.00009 -0.00007 0.00048 0.00037 -0.00057 0.00022 -0.00046 -0.00008 -0.00022 -0.00049 0.00052 -0.00005 0.00019 0.00004 -0.00030 0.00014 0.00017 -0.00008 0.00024 -0.00016 -0.00021 -0.00011 -0.00014 0.00013 0.00020 0.00014 -0.00199 0.00069 -0.00220 0.00048 -0.00226 0.00042 -0.00321 0.00084 -0.00288 0.00117 -0.00285 0.00120 0.00016 0.00011 0.00012 -0.00022 -0.00027 -0.00025 -0.00006 -0.00011 -0.00010 0.00039 -0.00049 -0.00026 0.00074 -0.00014 0.00010 0.00085 -0.00003 0.00021 0.00091 0.00141 0.00137 0.00050 0.00101 0.00096 0.00046 0.00097 0.00092 0.00169 -0.00104 0.00262 -0.00011 0.00240 -0.00033 0.00233 -0.00180 0.00156 -0.00257 0.00169 -0.00244 2.37758 2.37758 2.90794 2.90793 2.95962 2.08762 2.93083 2.93082 2.09143 2.08773 2.88732 2.08415 2.09783 2.88731 2.09784 2.08415 2.08568 2.08707 2.08568 1.97860 1.90794 1.89139 1.90795 1.89138 1.88425 1.94967 1.91286 1.90977 1.91285 1.90977 1.86707 1.94112 1.95065 1.90229 1.89478 1.89544 1.87776 1.94107 1.90229 1.95066 1.89547 1.89478 1.87776 2.10776 2.14046 2.03497 2.10777 2.14046 2.03495 1.91329 1.95868 1.91330 1.89249 1.89230 1.89249 2.44242 -0.70007 -1.70749 1.43321 0.34206 -2.80042 -2.44277 0.70016 1.70714 -1.43312 -0.34241 2.80052 3.09164 -1.08756 1.01644 -1.01643 1.08756 -3.09163 1.03760 3.14159 -1.03760 -0.96489 -3.08571 1.12430 1.15859 -0.96223 -3.03539 -3.08238 1.07999 -0.99318 0.96497 -1.12423 3.08577 -1.15851 3.03546 0.96228 3.08246 0.99325 -1.07993 -2.30128 0.84122 -0.14818 2.99432 1.88864 -1.25205 2.30156 -0.84140 -1.88836 1.25187 0.14848 -2.99448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000210 0.000048 0.003643 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.516051e-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 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 9 9 9 7 8 7 8 9 10 5 6 11 12 7 13 14 8 15 16 17 18 19 1.258 1.258 1.5388 1.5388 1.5663 1.1047 1.5509 1.551 1.1067 1.1048 1.528 1.1029 1.11 1.5281 1.11 1.1029 1.1037 1.1044 1.1037 -DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 7 8 8 9 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 1 1 3 2 2 3 3 3 3 17 17 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 8 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 3 5 5 3 6 6 17 18 19 18 19 19 113.3797 109.3266 108.3503 109.3138 108.3588 107.9668 111.7353 109.5758 109.425 109.5801 109.4268 106.9795 111.1905 111.743 109.0257 108.5501 108.6272 107.592 111.2277 109.0215 111.7349 108.6048 108.5518 107.5859 120.7831 122.6309 116.5856 120.7712 122.6255 116.6031 109.6356 112.2303 109.6319 108.4239 108.4091 108.4235 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 8 8 9 9 10 10 7 7 9 9 10 10 7 7 7 8 8 8 10 10 10 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 13 13 14 14 4 4 15 15 16 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 1 5 1 5 1 5 2 6 2 6 2 6 17 18 19 17 18 19 17 18 19 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 3 1 3 1 3 2 3 2 3 2 140.0541 -40.1502 -97.7061 82.0896 19.7281 -160.4762 -139.7764 40.0684 97.9767 -82.1785 -19.4551 160.3897 177.1291 -62.3187 58.2305 -58.2245 62.3277 -177.1231 59.4538 180.006 -59.4448 -55.3066 -176.77 64.4327 66.3398 -55.1237 -173.921 -176.656 61.8805 -56.9168 55.237 -64.4948 176.7231 -66.4069 173.8613 55.0793 176.5854 56.8536 -61.9284 -131.9505 48.2579 -8.6399 171.5685 108.0736 -71.718 131.7363 -48.1053 -108.2846 71.8738 8.4105 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.630400 0.000000 2.398362 2.398210 0.000000 3.545255 3.545509 2.953187 0.000000 2.391360 4.162651 2.591695 1.520211 0.000000 4.162951 2.391185 2.591989 1.520409 2.507500 0.000000 1.231889 3.647728 1.517721 2.486869 1.511294 2.944296 0.000000 3.647870 1.231801 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13250 0.85916 0.97740 0.84921 1.13524 1.26003 0.98904 0.25950 0.38614 0.32347 1.13250 0.85916 0.97739 0.84916 1.13536 1.26007 0.98896 0.25951 0.38608 0.32344 1.17421 0.81400 0.72810 0.60209 0.87488 0.89698 0.91554 0.02847 0.10889 0.12871 1.17422 0.81428 0.72351 0.61378 0.85366 0.90758 0.92656 0.02040 0.17255 0.21219 1.17420 0.81416 0.72779 0.62402 0.91805 0.87623 0.91762 0.14319 0.11651 0.20727 1.17420 0.81416 0.72779 0.62402 0.91799 0.87619 0.91766 0.14316 0.11648 0.20738 1.17464 0.81380 0.79559 0.34516 0.87445 0.88920 0.69761 0.04914 0.06483 0.14497 1.17464 0.81380 0.79560 0.34517 0.87448 0.88926 0.69757 0.04913 0.06476 0.14500 1.17420 0.81430 0.72742 0.69552 0.95432 0.90697 0.86604 0.25486 0.20266 0.12542 0.51029 0.19938 0.51681 0.25267 0.51738 0.24374 0.51249 0.22420 0.51235 0.24941 0.51236 0.24939 0.51250 0.22418 0.51108 0.23146 0.51454 0.27077 0.51114 0.23135 -0.0007 -2.2529 2.6595 3.4855 -69.3986 -49.7292 -52.3805 0.0040 0.0024 2.1813 -12.2292 7.4402 4.7890 0.0040 0.0024 2.1813 -0.0116 3.3158 -8.4732 0.0020 -15.4352 12.8278 -0.0045 -0.1243 -0.5918 -0.0008 -780.7308 -555.8370 -185.1576 0.0125 0.0109 -0.0028 -3.9300 -0.0039 -9.1119 -205.3584 -151.7206 -126.5593 11.6968 -0.0011 -0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.556248 0.000000 2.435582 2.435477 0.000000 3.594185 3.593584 3.008063 0.000000 2.447588 4.205444 2.609095 1.550911 0.000000 4.206265 2.447600 2.609465 1.550981 2.567572 0.000000 1.258039 3.646398 1.538794 2.540368 1.528034 2.989720 0.000000 3.647812 1.258029 1.538845 2.541069 2.989865 1.528128 2.572014 0.000000 3.328134 3.330071 1.566274 3.923953 3.317973 3.319059 2.533062 2.532903 0.000000 2.556799 2.556070 1.104731 3.895866 3.503532 3.503695 2.158401 2.158556 2.177413 0.000000 3.655380 3.654448 3.367292 1.106747 2.186420 2.186538 2.836510 2.837938 4.586180 4.016180 0.000000 4.493582 4.493250 4.029042 1.104763 2.182997 2.183082 3.490443 3.490965 4.740836 4.970563 1.777502 0.000000 2.562220 5.154658 3.525038 2.211110 1.102901 3.534484 2.150247 3.990229 4.273021 4.271264 2.519018 2.557985 0.000000 3.078789 4.646587 2.950135 2.181729 1.110036 2.838617 2.156528 3.388871 3.106449 3.961610 3.095106 2.488450 1.785665 0.000000 4.647840 3.079780 2.951477 2.181725 2.839085 1.110022 3.390173 2.156309 3.108799 3.962724 3.095108 2.488064 3.855663 2.658898 0.000000 5.155289 2.561981 3.525189 2.211070 3.534387 1.102902 3.989528 2.150351 4.274425 4.271037 2.518756 2.558264 4.391637 3.855465 1.785586 0.000000 4.261354 3.164998 2.198434 4.647040 4.292784 3.720143 3.491294 2.753747 1.103679 2.502687 5.264715 5.460288 5.296449 4.097376 3.470617 4.494835 0.000000 3.788327 3.790668 2.231992 3.655835 3.082536 3.083965 2.826891 2.826749 1.104402 3.114978 4.526263 4.261109 4.062090 2.545864 2.548743 4.064117 1.791164 0.000000 3.161984 4.262782 2.198383 4.646830 3.718988 4.293756 2.753957 3.491158 1.103676 2.502569 5.264256 5.460114 4.493095 3.468630 4.099892 5.297615 1.790409 1.791157 0.000000 2.0467085 1.5532363 1.1436985 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2775 NPrTT= 14080 LenC2= 2713 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 109 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.396374604943 -422.475000474884 -0.078625869941 -422.551867707720 -0.076867232836 -422.126065414620 0.425802293100 -422.602132093873 -0.476066679253 -422.635682011105 -0.033549917232 -422.638596002752 -0.002913991647 -422.638612623680 -0.000016620928 -422.638613668312 -0.000001044632 -422.638610656812 0.000003011500 -422.638610955478 -0.000000298666 -422.638610809543 0.000000145936 -422.638611006081 -0.000000196539 -422.638611007344 -0.000000001263 -422.638611007583 -0.000000000239 -422.638611007622 -0.000000000039 -422.638611007625 -0.000000000002 -422.638611008 17 4.211911123362e+02 -1.902784692472e+03 6.008810263230e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19661437. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.82057888e-04 -8.86346488e-01 1.04634160e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.031577812 0.017854561 -0.019997080 -0.031703874 0.017932969 -0.020033292 0.000010603 -0.006871258 -0.021206460 -0.000110999 -0.008459665 0.006149057 0.004009738 -0.004520273 -0.008532799 -0.003865183 -0.004540347 -0.008538585 -0.011342915 -0.010222363 0.021402816 0.011441398 -0.010255497 0.021394811 -0.000074216 0.007385915 0.013073176 -0.000004194 0.007825283 -0.002182926 0.000008391 -0.002394225 -0.005982949 0.000009835 -0.006337669 0.001072288 0.007111004 0.000466308 0.000915172 -0.000644154 -0.000447388 0.009012633 0.000627583 -0.000449869 0.009030713 -0.007113217 0.000458890 0.000904417 -0.004633701 0.002937215 -0.001243960 -0.000007186 -0.003349942 0.006017294 0.004703275 0.002987356 -0.001254325 0.031703874 0.010601462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -422.646265489006 -422.646420455330 -0.000154966324 -422.646417227300 0.000003228029 -422.646422467346 -0.000005240046 -422.646423498454 -0.000001031108 -422.646457596366 -0.000034097912 -422.646457815051 -0.000000218685 -422.646457789767 0.000000025284 -422.646457820685 -0.000000030918 -422.646457821795 -0.000000001109 -422.646457821870 -0.000000000075 -422.646457821868 0.000000000002 -422.646457821878 -0.000000000010 -422.646457822 13 4.205961097302e+02 -1.888679021208e+03 5.942071264705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19660531. IVT= 56208 IEndB= 56208 NGot= 939524096 MDV= 920829324 LenX= 920829324 LenY= 920816783 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 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 -18.768499 -18.768442 -10.001982 -10.001939 -9.930434 -9.927319 -9.921966 -9.921953 -9.917610 -0.965830 -0.962055 -0.771799 -0.721306 -0.674256 -0.617532 -0.574118 -0.519988 -0.481350 -0.446882 -0.428607 -0.409799 -0.401451 -0.397201 -0.383597 -0.370447 -0.364285 -0.347976 -0.333925 -0.324800 -0.322079 -0.314334 -0.302911 -0.218189 -0.203806 -0.086998 -0.068567 0.063072 0.080614 0.085139 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0.32778 -0.06077 0.33820 0.42969 -0.04238 0.53326 -0.26365 0.80166 0.20994 0.35279 -0.05073 -0.41095 -0.65830 0.28799 0.16196 -0.94704 -0.69900 0.19395 0.54077 -0.69519 0.05920 -1.20925 2.13095 0.48132 0.04087 -0.02987 0.89549 0.52028 -0.24397 0.30049 -0.07023 0.31521 -0.04837 -0.05921 0.06323 -0.11541 0.03595 -0.03071 0.05740 0.02984 0.00415 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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 1.13256 0.85912 0.98039 0.86026 1.12419 1.24187 0.99489 0.28406 0.39261 0.31643 1.13256 0.85912 0.98039 0.86018 1.12432 1.24189 0.99476 0.28433 0.39267 0.31610 1.17430 0.81401 0.72554 0.64703 0.86029 0.89139 0.89639 0.03897 0.11856 0.12111 1.17429 0.81430 0.72287 0.63461 0.83462 0.89129 0.92974 0.02377 0.15667 0.22589 1.17426 0.81418 0.72547 0.64950 0.90787 0.86524 0.91049 0.14783 0.11908 0.19082 1.17426 0.81418 0.72548 0.64946 0.90781 0.86507 0.91065 0.14774 0.11896 0.19101 1.17471 0.81384 0.79509 0.36702 0.84929 0.86831 0.71147 0.05254 0.06699 0.12900 1.17471 0.81384 0.79508 0.36717 0.84909 0.86820 0.71176 0.05276 0.06730 0.12869 1.17426 0.81434 0.72592 0.70980 0.94420 0.90668 0.84731 0.24830 0.21577 0.12362 0.50726 0.20163 0.51238 0.25513 0.51297 0.25354 0.50873 0.23149 0.50680 0.26813 0.50682 0.26823 0.50873 0.23149 0.50845 0.24017 0.51144 0.27332 0.50845 0.24012 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.186378 -0.186315 -0.287586 -0.408044 -0.504725 -0.504619 0.171738 0.171412 -0.710206 0.291111 0.232495 0.233490 0.259780 0.225068 0.224952 0.259782 0.251378 0.215236 0.251430 0.00000 -1.20017097e-04 -8.68584234e-01 1.37213753e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -2.2077 3.4876 4.1277 -68.2024 -49.4398 -54.4879 -0.0040 -0.0086 2.5964 -10.8257 7.9369 2.8888 -0.0040 -0.0086 2.5964 -0.0187 2.9999 1.8581 -0.0021 -14.1779 20.2465 0.0213 -1.5176 2.2021 -0.0050 -765.0385 -546.3387 -228.3539 -0.0984 -0.0957 -0.0799 0.1515 -0.0912 -2.0471 -202.3261 -168.1311 -131.8503 15.5874 -0.0194 -0.0185 0 -422.6464578 4.359E-9 1.252E-4 -8.0486423,5.9008978,2.1477446,-0.0030066,-0.006379,1.9303302 C01 [X(C7H10O2)] -0.00012 -0.8685842 1.3721375 @ 0.000057771 0.000063907 -0.000180999 -0.000208198 0.000152656 0.000013116 -0.000111546 0.000141323 0.000093535 -0.000003744 0.000022868 -0.000005099 -0.000034702 0.000042062 -0.000283008 -0.000038575 0.000155123 -0.000045831 -0.000019000 -0.000135975 0.000480187 0.000341565 -0.000436231 -0.000215189 0.000057937 -0.000004665 -0.000072781 -0.000023564 -0.000001785 0.000016666 -0.000005655 -0.000025562 0.000031012 -0.000019773 -0.000006628 0.000001072 -0.000001235 0.000010971 0.000049280 -0.000036993 0.000036359 0.000042115 0.000049172 -0.000015674 0.000080647 -0.000002100 0.000031019 0.000036916 -0.000011924 -0.000010528 -0.000027658 -0.000003567 -0.000017406 -0.000002300 0.000014130 -0.000001835 -0.000011683 116.0737 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000070945 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18971.inp" -scrdir="/scratch/" chk=000070945-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000070945 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 (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| 0.000477 0.000124 0.006556 0.002141 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.554665e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 451.2293333153 110 256 110 34 34 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.556248 0.000000 2.435582 2.435477 0.000000 3.594186 3.593584 3.008063 0.000000 2.447588 4.205444 2.609095 1.550911 0.000000 4.206265 2.447600 2.609465 1.550981 2.567572 0.000000 1.258039 3.646398 1.538794 2.540368 1.528034 2.989720 0.000000 3.647812 1.258028 1.538845 2.541069 2.989866 1.528128 2.572013 0.000000 3.328133 3.330070 1.566274 3.923953 3.317972 3.319058 2.533061 2.532902 0.000000 2.556799 2.556070 1.104730 3.895865 3.503532 3.503695 2.158401 2.158555 2.177412 0.000000 3.655380 3.654449 3.367292 1.106747 2.186420 2.186538 2.836510 2.837939 4.586180 4.016180 0.000000 4.493582 4.493250 4.029043 1.104763 2.182998 2.183083 3.490444 3.490965 4.740836 4.970563 1.777502 0.000000 2.562220 5.154658 3.525038 2.211110 1.102901 3.534484 2.150247 3.990229 4.273020 4.271263 2.519018 2.557985 0.000000 3.078789 4.646586 2.950135 2.181729 1.110036 2.838617 2.156528 3.388871 3.106448 3.961610 3.095107 2.488451 1.785665 0.000000 4.647840 3.079780 2.951477 2.181725 2.839084 1.110022 3.390173 2.156309 3.108799 3.962724 3.095108 2.488064 3.855662 2.658897 0.000000 5.155289 2.561982 3.525189 2.211071 3.534388 1.102902 3.989528 2.150352 4.274425 4.271036 2.518757 2.558264 4.391637 3.855465 1.785586 0.000000 4.261354 3.164998 2.198434 4.647040 4.292784 3.720143 3.491294 2.753747 1.103680 2.502686 5.264715 5.460289 5.296448 4.097375 3.470617 4.494835 0.000000 3.788327 3.790667 2.231992 3.655835 3.082535 3.083965 2.826891 2.826748 1.104402 3.114977 4.526263 4.261109 4.062090 2.545863 2.548742 4.064116 1.791164 0.000000 3.161984 4.262781 2.198383 4.646830 3.718987 4.293756 2.753957 3.491157 1.103675 2.502569 5.264257 5.460115 4.493095 3.468629 4.099891 5.297615 1.790408 1.791157 0.000000 C7H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:9,4,5,6,3,7,8,1,2/E:(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.1,9.1/rA:19O1O1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s4;s1s3s5;s2s3s6;s3;s3;s4;s4;s5;s5;s6;s6;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.0467087 1.5532363 1.1436985 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= 2775 NPrTT= 14080 LenC2= 2713 LenP2D= 10131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 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= 110 110 110 110 110 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -422.412038324073 -422.483024233478 -0.070985909404 -422.553888353294 -0.070864119817 -422.144073377330 0.409814975964 -422.615633598513 -0.471560221183 -422.646310029801 -0.030676431288 -422.646424963168 -0.000114933367 -422.646430518517 -0.000005555349 -422.646430873037 -0.000000354519 -422.646456378667 -0.000025505630 -422.646456552169 -0.000000173502 -422.646456496294 0.000000055874 -422.646456604496 -0.000000108201 -422.646456613385 -0.000000008889 -422.646456613480 -0.000000000096 -422.646456613487 -0.000000000006 -422.646456613493 -0.000000000006 -422.646456613 17 4.205961193213e+02 -1.888679046041e+03 5.942071367914e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19660935. IVT= 56612 IEndB= 56612 NGot= 4160749568 MDV= 4142054392 LenX= 4142054392 LenY= 4142041851 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= 6105 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749264 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19658729. 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= 6105 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 4.31D-15 1.67D-09 XBig12= 1.52D+02 5.73D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.31D-15 1.67D-09 XBig12= 6.74D+01 2.00D+00. 57 vectors produced by pass 2 Test12= 4.31D-15 1.67D-09 XBig12= 1.30D-01 5.30D-02. 57 vectors produced by pass 3 Test12= 4.31D-15 1.67D-09 XBig12= 6.45D-05 1.25D-03. 33 vectors produced by pass 4 Test12= 4.31D-15 1.67D-09 XBig12= 2.02D-09 5.09D-06. 3 vectors produced by pass 5 Test12= 4.31D-15 1.67D-09 XBig12= 8.06D-14 4.44D-08. 1 vectors produced by pass 6 Test12= 4.31D-15 1.67D-09 XBig12= 1.27D-16 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.601 -0.009 77.436 0.002 3.125 65.225 169.428 -0.040 117.914 0.000 14.377 118.211 (Enter /mnt/data/applications/G09/g09/l716.exe) PT336.500S Thu Jun 8 23:46:55 2017 -18.76850 -18.76844 -10.00198 -10.00194 -9.93043 -9.92732 -9.92197 -9.92195 -9.91761 -0.96583 -0.96205 -0.77180 -0.72131 -0.67426 -0.61753 -0.57412 -0.51999 -0.48135 -0.44688 -0.42861 -0.40980 -0.40145 -0.39720 -0.38360 -0.37045 -0.36428 -0.34798 -0.33393 -0.32480 -0.32208 -0.31433 -0.30291 -0.21819 -0.20381 -0.08700 -0.06857 0.06307 0.08061 0.08514 0.09697 0.11456 0.11716 0.12550 0.14563 0.14963 0.15522 0.15884 0.17470 0.17599 0.18848 0.19933 0.21299 0.21611 0.22473 0.24704 0.25839 0.27045 0.30004 0.31428 0.31896 0.34415 0.36404 0.37643 0.39283 0.39652 0.40913 0.42891 0.44173 0.45645 0.47673 0.48132 0.49483 0.50779 0.53395 0.57105 0.59230 0.64954 0.71387 0.71439 0.79628 0.82594 0.83020 0.86992 0.88110 0.90550 0.95013 0.95766 0.97284 1.02818 1.05223 1.08772 1.10003 1.11162 1.12965 1.14596 1.20740 1.22818 1.29984 1.38941 1.64692 1.66635 22.35712 22.49451 22.54502 22.59759 22.62312 22.62751 22.64317 41.52464 41.52622 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O C C C C C C C H H H H H H H H H H -0.186378 -0.186314 -0.287547 -0.408048 -0.504725 -0.504624 0.171727 0.171404 -0.710222 0.291102 0.232497 0.233491 0.259781 0.225070 0.224954 0.259783 0.251379 0.215237 0.251432 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.186378 -0.186314 0.003555 0.057940 -0.019874 -0.019886 0.171727 0.171404 0.007827 0.00000 6.76063314e-04 8.75963246e-01 1.36744871e+00 8.76012343e+01 -8.77940477e-03 7.74359239e+01 2.01597477e-03 3.12477810e+00 6.52248116e+01 -29.6437 -11.1532 -0.0009 -0.0007 -0.0004 11.8914 56.2756 81.3752 181.2663 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 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 56.2566 81.3194 181.2660 214.8691 221.5259 249.8073 380.8901 381.0945 424.7345 510.1664 529.1869 616.6969 667.5525 728.9683 787.4074 857.3159 885.7197 892.6511 976.4248 994.6260 996.0358 1060.5693 1084.3656 1116.7051 1132.1564 1211.8227 1229.8684 1262.0233 1268.3034 1277.1071 1303.3576 1306.9806 1341.0365 1381.3131 1437.7864 1446.4185 1475.7822 1476.8110 1477.0954 1616.4553 1642.3995 2974.9921 2976.4430 2990.5787 3001.4606 3044.3117 3062.9384 3078.7245 3082.4207 3094.0572 3096.8571 5.3293 3.5814 3.0517 2.4371 1.0612 2.5197 5.4015 3.9692 2.6804 4.4476 2.5464 3.5903 4.0291 2.3443 2.7607 1.5836 1.7966 2.7308 2.8940 1.4221 1.7835 1.8192 2.2963 1.4834 1.8651 2.0236 1.7017 1.8839 1.4542 1.2350 1.6385 1.2775 1.4373 1.1894 1.0860 1.0842 1.0601 1.0687 1.0525 8.8412 10.4956 1.0659 1.0657 1.0341 1.0610 1.0852 1.1013 1.0949 1.0972 1.1001 1.1014 0.0099 0.0140 0.0591 0.0663 0.0307 0.0926 0.4617 0.3396 0.2849 0.6820 0.4201 0.8045 1.0578 0.7340 1.0085 0.6858 0.8304 1.2821 1.6257 0.8289 1.0425 1.2056 1.5909 1.0899 1.4085 1.7509 1.5165 1.7678 1.3782 1.1868 1.6399 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