Gaussian 09 GINC-KIMIK2032 CBGUSER 000070620 EM64L-G09RevD.01 9-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 104.063 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10634.inp" -scrdir="/scratch/" chk=000070620.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 000070620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 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 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 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 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 1.2262 1.2263 1.5314 1.5262 1.0972 1.0973 1.5258 1.097 1.0971 1.511 1.0955 1.0957 1.5098 1.0953 1.0954 1.1037 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 1 1 5 2 2 6 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 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 17 6 18 18 112.4529 109.6639 109.3964 109.2431 109.457 106.447 111.2416 109.738 109.5119 109.7917 109.722 106.7297 113.9777 110.2839 109.946 107.4682 107.0252 107.9101 112.614 110.54 110.3682 107.4216 107.5362 108.1918 124.9324 120.2725 114.7907 124.7615 120.3598 114.8774 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 1 17 1 17 2 18 2 18 2 18 -178.6842 59.6188 -57.2276 -56.9239 -178.621 64.5327 59.4718 -62.2252 -179.0716 -177.0016 62.0259 -56.8493 60.9992 -59.9734 -178.8486 -55.192 -176.1645 64.9602 178.6469 58.4861 -61.1662 -59.6873 -179.8481 60.4996 57.313 -62.8478 177.5 -3.625 177.1406 118.9035 -60.3309 -125.4048 55.3608 -1.8497 178.555 120.0928 -59.5025 -123.6556 56.7491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 108 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2227 LenP2D= 8084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.05D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00358 0.00424 0.00546 0.00632 0.03387 0.03549 0.03552 0.03560 0.04477 0.04792 0.04801 0.04833 0.04911 0.05209 0.08261 0.08321 0.09556 0.09915 0.12161 0.12189 0.13413 0.13418 0.15968 0.16101 0.21728 0.21882 0.21893 0.21943 0.22015 0.23472 0.29504 0.29793 0.30165 0.30903 0.31339 0.33252 0.33273 0.33562 0.33984 0.34001 0.34015 0.34130 0.34185 0.34204 0.35303 0.83194 0.92685 RFO step: Lambda=-2.02535093D-07. 1 2 3 0.00243842 0.00000501 0.00000000 0.00000376 0.00000255 0.00000255 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.37079 2.37077 2.91599 2.90891 2.09258 2.09257 2.90885 2.09262 2.09256 2.86848 2.10240 2.10198 2.86850 2.10240 2.10201 2.12039 2.12044 1.95924 1.92455 1.92502 1.90276 1.90288 1.84574 1.95938 1.92442 1.92505 1.90302 1.90265 1.84567 2.00363 1.93962 1.94050 1.87199 1.87339 1.82430 2.00373 1.93931 1.94091 1.87194 1.87338 1.82413 2.18004 2.10183 2.00132 2.18009 2.10172 2.00137 -3.13927 1.01830 -1.01368 -1.01398 -3.13960 1.11160 1.01815 -1.10747 -3.13945 -3.13519 1.01985 -1.00448 1.01032 -1.11783 3.14103 -0.99684 -3.12499 1.13387 3.13537 1.00746 -1.01672 -1.01003 -3.13795 1.12106 0.99706 -1.13086 3.12815 -0.00452 3.13718 2.15993 -0.98155 -2.17119 0.97051 -0.00702 3.13526 2.15705 -0.98385 -2.17429 0.96799 -0.00003 -0.00002 0.00001 0.00002 0.00004 0.00005 0.00003 0.00004 0.00004 0.00008 -0.00003 0.00003 0.00007 -0.00002 0.00002 0.00008 0.00007 -0.00005 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00007 0.00003 0.00001 0.00002 0.00003 -0.00001 -0.00004 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00004 -0.00005 0.00000 0.00006 -0.00006 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00003 -0.00024 -0.00024 -0.00007 -0.00004 0.00000 0.00000 -0.00009 -0.00004 -0.00001 -0.00013 -0.00024 -0.00001 -0.00003 -0.00019 -0.00008 -0.00016 -0.00015 0.00002 -0.00005 -0.00024 0.00025 0.00010 -0.00008 -0.00011 -0.00005 -0.00025 0.00015 0.00030 -0.00003 -0.00018 0.00010 -0.00053 0.00049 -0.00025 0.00046 -0.00025 0.00005 -0.00042 0.00031 -0.00004 0.00045 0.00014 0.00009 -0.00023 0.00010 0.00002 -0.00007 -0.00119 -0.00126 -0.00105 -0.00088 -0.00096 -0.00075 -0.00116 -0.00123 -0.00103 -0.00218 -0.00277 -0.00308 -0.00232 -0.00290 -0.00321 -0.00241 -0.00299 -0.00330 0.00142 0.00116 0.00084 0.00138 0.00113 0.00080 0.00159 0.00134 0.00101 0.00232 0.00155 0.00269 0.00192 0.00333 0.00256 0.00149 0.00086 0.00162 0.00098 0.00225 0.00161 0.00011 0.00012 0.00020 0.00012 0.00009 0.00011 0.00018 0.00011 0.00011 0.00035 0.00001 0.00011 0.00023 0.00002 0.00011 0.00034 0.00030 -0.00017 0.00014 0.00008 -0.00007 -0.00008 0.00011 -0.00018 0.00022 0.00006 -0.00013 -0.00007 0.00012 0.00000 0.00018 -0.00002 0.00008 -0.00025 0.00000 -0.00005 0.00018 -0.00008 0.00007 -0.00024 0.00013 -0.00006 0.00011 -0.00005 -0.00011 0.00032 -0.00021 -0.00066 -0.00053 -0.00083 -0.00077 -0.00063 -0.00094 -0.00050 -0.00037 -0.00067 -0.00181 -0.00206 -0.00215 -0.00182 -0.00207 -0.00217 -0.00187 -0.00212 -0.00222 0.00123 0.00103 0.00081 0.00130 0.00110 0.00088 0.00133 0.00113 0.00091 0.00145 0.00213 0.00174 0.00242 0.00167 0.00235 0.00145 0.00155 0.00171 0.00181 0.00177 0.00187 -0.00013 -0.00012 0.00013 0.00008 0.00009 0.00012 0.00009 0.00007 0.00010 0.00022 -0.00023 0.00010 0.00020 -0.00018 0.00003 0.00018 0.00014 -0.00015 0.00009 -0.00016 0.00018 0.00002 0.00003 -0.00029 0.00017 -0.00019 0.00001 0.00024 0.00009 -0.00018 0.00028 -0.00055 0.00057 -0.00050 0.00046 -0.00030 0.00023 -0.00050 0.00037 -0.00029 0.00057 0.00008 0.00020 -0.00028 -0.00003 0.00032 -0.00030 -0.00185 -0.00179 -0.00189 -0.00166 -0.00159 -0.00169 -0.00166 -0.00160 -0.00170 -0.00399 -0.00483 -0.00523 -0.00414 -0.00497 -0.00538 -0.00428 -0.00512 -0.00552 0.00265 0.00220 0.00165 0.00268 0.00222 0.00168 0.00292 0.00246 0.00192 0.00376 0.00368 0.00443 0.00434 0.00499 0.00490 0.00295 0.00241 0.00333 0.00279 0.00402 0.00348 2.37066 2.37065 2.91612 2.90899 2.09267 2.09268 2.90894 2.09269 2.09266 2.86870 2.10217 2.10208 2.86870 2.10222 2.10204 2.12057 2.12058 1.95908 1.92465 1.92486 1.90294 1.90291 1.84577 1.95909 1.92459 1.92486 1.90303 1.90288 1.84576 2.00344 1.93990 1.93995 1.87256 1.87289 1.82476 2.00343 1.93954 1.94041 1.87231 1.87309 1.82470 2.18012 2.10203 2.00104 2.18007 2.10204 2.00107 -3.14112 1.01651 -1.01557 -1.01564 -3.14119 1.10991 1.01648 -1.10907 -3.14115 -3.13918 1.01502 -1.00971 1.00619 -1.12280 3.13566 -1.00112 -3.13011 1.12835 3.13802 1.00965 -1.01507 -1.00735 -3.13572 1.12274 0.99998 -1.12839 3.13007 -0.00076 3.14086 2.16436 -0.97721 -2.16620 0.97541 -0.00407 3.13767 2.16038 -0.98106 -2.17026 0.97148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000029 0.007875 0.002438 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.125344e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 7 8 4 5 9 10 6 11 12 7 13 14 8 15 16 17 18 1.2546 1.2546 1.5431 1.5393 1.1073 1.1073 1.5393 1.1074 1.1073 1.5179 1.1125 1.1123 1.5179 1.1125 1.1123 1.1221 1.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 9 3 3 3 6 6 11 3 3 3 7 7 13 4 4 4 8 8 15 1 1 5 2 2 6 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 5 9 10 9 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 5 17 17 6 18 18 112.256 110.2688 110.2954 109.0202 109.0272 105.7533 112.2642 110.2611 110.2972 109.0351 109.0137 105.7491 114.7993 111.1321 111.1823 107.257 107.3375 104.5248 114.8053 111.114 111.2057 107.2541 107.3369 104.515 124.907 120.4257 114.6673 124.9101 120.4196 114.6702 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 5 9 9 9 10 10 10 4 4 4 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 3 3 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 1 17 1 17 1 17 2 18 2 18 2 -179.8667 58.3444 -58.0796 -58.097 -179.8859 63.69 58.3356 -63.4533 -179.8773 -179.6331 58.4329 -57.5526 57.8873 -64.0467 179.9678 -57.1148 -179.0488 64.9657 179.6436 57.7231 -58.2536 -57.8707 -179.7912 64.2321 57.1271 -64.7933 179.2299 -0.259 179.7471 123.755 -56.2389 -124.4 55.6061 -0.4023 179.6371 123.5901 -56.3704 -124.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 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3.853919 3.847720 4.949073 4.952326 2.515857 2.513098 6.304484 6.307557 0.000000 7.560305 2.063622 4.789039 3.573437 6.103854 2.232733 7.361536 1.122086 4.949478 4.952548 3.851668 3.850164 6.307419 6.304441 2.516700 2.512271 8.308145 0.000000 7.6725440 0.6342248 0.5944331 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= 97 97 97 97 98 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 2346 NPrTT= 11826 LenC2= 2220 LenP2D= 8036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.32D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 98 98 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.339352346441 -384.406441573243 -0.067089226802 -384.503038046099 -0.096596472856 -384.192004282875 0.311033763224 -384.529486942308 -0.337482659433 -384.555249800044 -0.025762857737 -384.556868534246 -0.001618734202 -384.556881867986 -0.000013333740 -384.556666936606 0.000214931380 -384.556666906671 0.000000029936 -384.556667000374 -0.000000093704 -384.556667029920 -0.000000029546 -384.556667035741 -0.000000005821 -384.556667035746 -0.000000000005 -384.556667035757 -0.000000000011 -384.556667035761 -0.000000000003 -384.556667036 16 3.831525039613e+02 -1.590105798305e+03 4.765907675147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13735652. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51742379e-02 -2.07708889e-03 1.97123856e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012147146 -0.040491609 -0.000258496 0.012206594 0.040115994 -0.000130664 0.001800396 -0.000208099 -0.000113137 -0.006516981 -0.001462534 -0.001519106 -0.001635978 -0.009261300 0.002682189 0.003673024 0.012368399 0.001314872 0.012195620 0.028162345 -0.001679666 -0.010175543 -0.029670655 -0.000389199 -0.001750195 -0.004562742 -0.004444958 -0.002599511 -0.004513162 0.004257365 0.002358389 0.004165246 0.004359573 0.002854604 0.004508298 -0.003972496 0.000908344 0.008770633 -0.005489011 0.001333897 0.009340549 0.004888832 -0.001541023 -0.008572081 -0.005397477 -0.001358263 -0.009050400 0.004848228 -0.007350869 0.010030196 0.000829995 0.007744640 -0.009669079 0.000213157 0.040491609 0.011143200 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -384.561489528427 -384.561529023196 -0.000039494768 -384.561514066003 0.000014957193 -384.561533349086 -0.000019283083 -384.561533825573 -0.000000476487 -384.561533836569 -0.000000010996 -384.561533836634 -0.000000000065 -384.561533836648 -0.000000000014 -384.561533836655 -0.000000000007 -384.561533837 9 3.826836485233e+02 -1.580189084790e+03 4.719300005167e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13734617. IVT= 49786 IEndB= 49786 NGot= 939524096 MDV= 926720536 LenX= 926720536 LenY= 926710095 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= 5050 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 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 -18.772772 -18.772768 -9.995163 -9.995155 -9.918748 -9.918743 -9.905348 -9.905265 -0.963537 -0.963516 -0.745259 -0.705049 -0.636389 -0.563570 -0.510239 -0.502309 -0.443760 -0.439545 -0.419807 -0.412560 -0.390723 -0.372578 -0.359685 -0.343300 -0.328388 -0.319815 -0.313750 -0.308283 -0.294732 -0.213031 -0.208816 -0.080105 -0.079501 0.068073 0.081048 0.099898 0.104014 0.109583 0.131315 0.139007 0.151433 0.156140 0.164002 0.170593 0.188266 0.195663 0.224336 0.232101 0.233609 0.237639 0.268319 0.280453 0.291176 0.307397 0.309237 0.333560 0.339172 0.363126 0.371767 0.385254 0.396171 0.438385 0.445210 0.452684 0.489151 0.507633 0.520729 0.595469 0.648003 0.654415 0.698983 0.732976 0.741635 0.794491 0.833606 0.868136 0.871995 0.886273 0.966238 0.973589 0.985112 0.990024 1.093372 1.096228 1.107505 1.122351 1.129133 1.190790 1.287869 1.437928 1.601326 1.610280 22.386872 22.447851 22.526385 22.591407 22.647081 22.663618 41.484947 41.487414 29.117672 29.117671 15.956458 15.957325 15.955733 15.956066 15.958952 15.957323 2.681546 2.682403 1.392009 1.493470 1.518373 1.436936 1.382481 1.588835 0.864187 1.233061 1.388796 1.016846 1.848320 2.153999 1.355486 1.638264 1.777802 1.561159 1.544474 1.284745 1.063313 2.242892 2.215228 2.001048 1.999770 1.094260 1.108504 0.963579 1.427009 1.215980 1.236229 1.268217 1.326047 1.157932 1.211206 1.188297 1.223426 1.025665 1.575234 1.696757 1.560031 1.205362 1.168091 1.136427 1.221387 2.270257 1.754809 1.244792 1.291929 1.624836 1.765329 1.802265 1.242626 2.763907 2.580647 1.106585 2.985728 3.434280 2.819269 2.284556 2.304067 2.465860 2.692117 2.600340 2.124654 2.892755 2.724589 2.695985 3.012854 2.748659 3.116561 3.060429 2.925929 2.418932 2.499450 2.529719 2.571555 2.587179 2.774275 2.651099 2.782337 2.855354 4.896747 4.928104 57.409929 57.403592 57.407871 57.401182 57.386232 57.372261 105.848544 105.848238 3.826836485233D+02 PT398.600S Fri Jun 9 03:03:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.176137 -0.176193 -0.362094 -0.366745 -0.453623 -0.453839 -0.081264 -0.081436 0.212803 0.212231 0.214095 0.214951 0.237686 0.232775 0.237689 0.236040 0.176182 0.176877 0.00000 -9.91874 -9.90535 -9.90527 -0.96354 -0.96352 -0.74526 -0.70505 -0.63639 -0.56357 -0.51024 -0.50231 -0.44376 -0.43955 -0.41981 -0.41256 -0.39072 -0.37258 -0.35969 -0.34330 -0.32839 -0.31981 -0.31375 -0.30828 -0.29473 -0.21303 -0.20882 -0.08010 -0.07950 0.06807 0.08105 0.09990 0.10401 0.10958 0.13131 0.13901 0.15143 0.15614 0.16400 0.17059 0.18827 0.19566 0.22434 0.23210 0.23361 0.23764 0.26832 0.28045 0.29118 0.30740 0.30924 0.33356 0.33917 0.36313 0.37177 0.38525 0.39617 0.43838 0.44521 0.45268 0.48915 0.50763 0.52073 0.59547 0.64800 0.65441 0.69898 0.73298 0.74163 0.79449 0.83361 0.86814 0.87199 0.88627 0.96624 0.97359 0.98511 0.99002 1.09337 1.09623 1.10751 1.12235 1.12913 1.19079 1.28787 1.43793 1.60133 1.61028 22.38687 22.44785 22.52639 22.59141 22.64708 22.66362 41.48495 41.48741 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 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 -18.77277 -18.77277 -9.99516 -9.99515 -9.91875 -9.91874 -9.90535 -9.90527 -0.96354 -0.96352 -0.74526 -0.70505 -0.63639 -0.56357 -0.51024 -0.50231 -0.44376 -0.43955 -0.41981 -0.41256 -0.39072 -0.37258 -0.35969 -0.34330 -0.32839 -0.31981 -0.31375 -0.30828 -0.29473 -0.21303 -0.20882 -0.08010 -0.07950 0.06807 0.08105 0.09990 0.10401 0.10958 0.13131 0.13901 0.15143 0.15614 0.16400 0.17059 0.18827 0.19566 0.22434 0.23210 0.23361 0.23764 0.26832 0.28045 0.29118 0.30740 0.30924 0.33356 0.33917 0.36313 0.37177 0.38525 0.39617 0.43838 0.44521 0.45268 0.48915 0.50763 0.52073 0.59547 0.64800 0.65441 0.69898 0.73298 0.74163 0.79449 0.83361 0.86814 0.87199 0.88627 0.96624 0.97359 0.98511 0.99002 1.09337 1.09623 1.10751 1.12235 1.12913 1.19079 1.28787 1.43793 1.60133 1.61028 22.38687 22.44785 22.52639 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0.34395 -0.31038 -0.66965 -1.31158 0.09900 -0.29416 2.33362 0.10280 1.93537 0.02724 -0.44250 0.01296 -0.35022 -0.78751 -1.01185 -0.11154 0.06089 0.01453 -0.01867 0.01222 0.00213 0.06202 -0.07444 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13258 0.85914 0.98162 0.86446 1.33397 1.09769 0.92345 0.42884 0.22580 0.34817 1.13258 0.85914 0.98162 0.86446 1.33396 1.09772 0.92343 0.42884 0.22579 0.34817 1.17427 0.81428 0.72328 0.61928 0.85281 0.88019 0.93114 0.05389 0.10018 0.20651 1.17427 0.81428 0.72328 0.61928 0.85281 0.88021 0.93113 0.05387 0.10020 0.20645 1.17427 0.81418 0.72944 0.62656 0.86684 0.90159 0.91247 0.04163 0.16141 0.21853 1.17427 0.81418 0.72944 0.62657 0.86684 0.90160 0.91246 0.04162 0.16144 0.21852 1.17471 0.81399 0.79919 0.47618 0.94498 0.88051 0.62686 0.12901 0.05085 0.16907 1.17471 0.81399 0.79919 0.47618 0.94498 0.88053 0.62684 0.12902 0.05083 0.16909 0.51150 0.27707 0.51146 0.27688 0.51152 0.27720 0.51143 0.27678 0.50385 0.26179 0.50398 0.26183 0.50382 0.26191 0.50400 0.26170 0.51132 0.31649 0.51131 0.31652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.195714 -0.195712 -0.355841 -0.355791 -0.446917 -0.446941 -0.065364 -0.065362 0.211433 0.211656 0.211281 0.211785 0.234367 0.234195 0.234268 0.234300 0.172186 0.172172 0.00000 -6.50184626e-05 -5.57924594e-05 5.96721947e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0002 -0.0001 0.0152 0.0152 -65.4011 -48.7232 -46.4432 -18.4557 -0.1180 -0.0245 -11.8786 4.7993 7.0793 -18.4557 -0.1180 -0.0245 -0.3870 -0.0638 -0.2877 -0.1146 -0.1039 0.1267 -0.0924 -0.0192 -0.0696 0.0134 -2257.8060 -217.2495 -69.8387 -213.4513 -1.9831 8.9486 -0.6154 -0.3814 -0.3301 -376.3374 -327.7479 -42.5083 -0.4053 -0.2536 8.1462 0 -384.5615338 7.951E-9 6.349E-5 -8.8314771,3.5681733,5.2633038,-13.7213537,-0.0877362,-0.0182024 C01 [X(C6H10O2)] -0.000065 -0.0000558 0.0059672 @ 0.000024319 0.000024629 0.000011439 -0.000032117 -0.000006554 0.000023938 -0.000015127 -0.000062884 -0.000021183 0.000019785 0.000085504 0.000016713 0.000092554 0.000159706 -0.000110449 -0.000085756 -0.000194990 -0.000071718 -0.000064799 -0.000176427 0.000028773 0.000076848 0.000162378 0.000001963 -0.000008026 -0.000026931 -0.000029241 0.000012882 -0.000019781 0.000044712 0.000012442 0.000021217 0.000033013 -0.000013922 0.000014950 -0.000041360 0.000008599 -0.000010001 0.000035556 -0.000017098 -0.000037506 0.000069377 0.000011867 0.000033720 -0.000000490 -0.000003636 0.000032901 0.000043832 -0.000022859 0.000087847 -0.000021214 0.000004044 -0.000087776 -0.000013663 104.063 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000070620 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15651.inp" -scrdir="/scratch/" chk=000070620-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 000070620 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 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 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 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 (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| 0.000175 0.000060 0.018366 0.005315 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.220420e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 341.0139001580 100 232 100 31 31 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 0.000000 7.335286 0.000000 2.904987 4.433408 0.000000 4.433230 2.905180 1.543076 0.000000 2.461215 5.345513 1.539327 2.559272 0.000000 5.345538 2.461251 2.559369 1.539296 3.931681 0.000000 1.254568 6.801997 2.575612 3.936242 1.517933 5.134491 0.000000 6.802006 1.254558 3.936368 2.575680 5.134457 1.517944 6.471152 0.000000 2.833966 4.865910 1.107345 2.188877 2.169512 2.800687 2.810139 4.226451 0.000000 2.826604 4.874897 1.107338 2.189211 2.169598 2.802968 2.804404 4.231773 1.765852 0.000000 4.868059 2.837879 2.188795 1.107368 2.802379 2.169693 4.227460 2.810344 3.106991 2.555886 0.000000 4.872259 2.823130 2.189231 1.107335 2.800851 2.169393 4.230299 2.804370 2.557575 3.107519 1.765818 0.000000 3.160056 5.337222 2.200479 2.817736 1.112543 4.251655 2.131630 5.289537 2.553032 3.105108 3.147791 2.602397 0.000000 3.164083 5.335919 2.200944 2.811564 1.112319 4.249239 2.132527 5.287154 3.105334 2.559900 2.597451 3.134355 1.759468 0.000000 5.334683 3.159218 2.812048 2.200222 4.247776 1.112543 5.286486 2.131601 2.595896 3.139186 3.105071 2.557632 4.475409 4.807961 0.000000 5.338705 3.164997 2.817519 2.201226 4.253344 1.112336 5.290506 2.132543 3.143405 2.604483 2.555448 3.105429 4.815019 4.481136 1.759367 0.000000 2.063673 7.560193 3.573356 4.788859 2.232669 6.103811 1.122062 7.361443 3.853919 3.847719 4.949073 4.952326 2.515856 2.513098 6.304484 6.307557 0.000000 7.560305 2.063623 4.789039 3.573437 6.103855 2.232733 7.361536 1.122087 4.949478 4.952548 3.851667 3.850164 6.307419 6.304441 2.516700 2.512271 8.308145 0.000000 C6H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:3,4,5,6,7,8,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:18O1O1CCCCC3C3HHHHHHHHHH/rB:;;s3;s3;s4;s1s5;s2s6;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;;; 7.6725439 0.6342248 0.5944331 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= 2346 NPrTT= 11826 LenC2= 2220 LenP2D= 8036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.32D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 97 97 97 98 98 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -384.346274779508 -384.407719803347 -0.061445023839 -384.503455560193 -0.095735756846 -384.140868008162 0.362587552031 -384.529014134288 -0.388146126126 -384.559645217000 -0.030631082712 -384.561645008643 -0.001999791643 -384.561662800294 -0.000017791650 -384.561534248095 0.000128552198 -384.561534127246 0.000000120849 -384.561534327995 -0.000000200749 -384.561534366104 -0.000000038109 -384.561534371592 -0.000000005488 -384.561534371627 -0.000000000035 -384.561534371633 -0.000000000005 -384.561534372 15 3.826836230036e+02 -1.580189028062e+03 4.719299705291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13734785. IVT= 49954 IEndB= 49954 NGot= 939524096 MDV= 926720368 LenX= 926720368 LenY= 926709927 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= 5050 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13728868. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.75D-15 1.75D-09 XBig12= 9.34D+01 4.09D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.75D-15 1.75D-09 XBig12= 6.74D+00 5.35D-01. 54 vectors produced by pass 2 Test12= 3.75D-15 1.75D-09 XBig12= 2.25D-02 2.61D-02. 54 vectors produced by pass 3 Test12= 3.75D-15 1.75D-09 XBig12= 1.04D-05 7.59D-04. 26 vectors produced by pass 4 Test12= 3.75D-15 1.75D-09 XBig12= 1.26D-09 7.11D-06. 3 vectors produced by pass 5 Test12= 3.75D-15 1.75D-09 XBig12= 4.88D-14 4.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 245 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 67.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.895 2.280 71.409 -0.012 0.004 48.268 107.469 19.996 145.908 -0.027 -0.014 79.692 (Enter /mnt/data/applications/G09/g09/l716.exe) PT316.300S Fri Jun 9 03:04:46 2017 -18.77277 -18.77277 -9.99516 -9.99516 -9.91875 -9.91874 -9.90535 -9.90527 -0.96354 -0.96352 -0.74526 -0.70505 -0.63639 -0.56357 -0.51024 -0.50231 -0.44376 -0.43955 -0.41981 -0.41256 -0.39072 -0.37258 -0.35969 -0.34330 -0.32839 -0.31981 -0.31375 -0.30828 -0.29473 -0.21303 -0.20882 -0.08011 -0.07950 0.06807 0.08105 0.09990 0.10401 0.10958 0.13132 0.13901 0.15143 0.15614 0.16400 0.17059 0.18827 0.19566 0.22434 0.23210 0.23361 0.23764 0.26832 0.28045 0.29118 0.30740 0.30923 0.33356 0.33917 0.36313 0.37177 0.38525 0.39617 0.43838 0.44521 0.45268 0.48915 0.50763 0.52073 0.59547 0.64800 0.65442 0.69898 0.73298 0.74164 0.79449 0.83360 0.86814 0.87199 0.88627 0.96624 0.97359 0.98511 0.99002 1.09337 1.09623 1.10751 1.12235 1.12913 1.19079 1.28787 1.43793 1.60132 1.61028 22.38687 22.44785 22.52639 22.59141 22.64708 22.66362 41.48495 41.48741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O C C C C C C H H H H H H H H H H -0.195714 -0.195711 -0.355853 -0.355801 -0.446913 -0.446938 -0.065365 -0.065363 0.211437 0.211659 0.211284 0.211788 0.234367 0.234195 0.234268 0.234300 0.172187 0.172172 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O C C C C C C -0.195714 -0.195711 0.067244 0.067271 0.021649 0.021631 0.106822 0.106809 0.00000 -6.06375454e-05 -1.80151300e-05 5.96721078e-03 8.28948990e+01 2.27977401e+00 7.14087085e+01 -1.21874147e-02 3.55672459e-03 4.82677873e+01 -47.4434 -9.5756 -8.2540 -0.0011 -0.0007 -0.0004 27.2031 75.6359 77.1472 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 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 27.2030 75.4582 75.6453 89.3427 160.7026 164.3596 169.1561 310.3323 352.2491 640.9538 655.3829 661.4483 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