Gaussian 09 GINC-KIMIK2031 CBGUSER 000118210 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 104.063 0 1 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1517.inp" -scrdir="/scratch/" chk=000118210.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000118210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 5 8 8 4 5 6 9 7 10 11 12 13 14 15 16 17 18 19 20 1.4629 1.365 1.2081 1.5414 1.5371 1.532 1.1208 1.5251 1.108 1.1078 1.1058 1.1037 1.0982 1.095 1.0949 1.1019 1.0944 1.0958 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 4 5 5 6 3 3 3 7 7 10 1 1 1 3 3 12 3 3 3 14 14 15 4 4 4 17 17 18 1 1 2 1 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 7 7 7 8 8 8 8 5 6 9 6 9 9 7 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 20 20 118.8478 112.1905 110.4626 108.356 110.2875 106.7486 108.647 112.9927 109.0275 109.479 109.5709 109.8046 105.7042 109.4915 109.3782 102.3174 112.2547 112.4998 110.4153 110.9412 111.6515 111.7142 107.172 107.6786 107.4592 111.4552 112.1818 111.1061 107.6786 106.7358 107.4187 123.3623 107.0768 129.5536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 20 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 11 1 1 1 1 1 2 3 3 3 3 3 3 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 5 5 5 8 8 8 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 7 7 7 3 12 13 2 20 1 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 19 -107.6669 15.7255 132.8086 -2.408 178.4861 -178.8915 62.7593 -175.1509 -59.9573 -173.7438 -51.6541 63.5395 -54.8378 67.252 -177.5544 61.3079 -60.37 174.3588 -62.287 176.0351 50.7639 179.8583 58.1805 -67.0907 -66.8212 173.7045 53.337 57.7704 -61.7039 177.9286 174.4497 54.9754 -65.3921 -67.5603 53.2771 173.5355 170.6552 -68.5074 51.751 54.9748 175.8122 -63.9293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 120 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= 2628 NPrTT= 13084 LenC2= 2576 LenP2D= 9507. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.10D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00313 0.00403 0.00467 0.01184 0.02310 0.03282 0.03492 0.03727 0.04743 0.04808 0.04953 0.05237 0.05472 0.05489 0.05566 0.05589 0.06910 0.08704 0.11310 0.12520 0.13761 0.14690 0.15819 0.16000 0.16007 0.16011 0.16092 0.16137 0.17437 0.19111 0.22233 0.22872 0.24690 0.27897 0.28603 0.28863 0.29895 0.30533 0.31552 0.32838 0.32874 0.33209 0.33323 0.33590 0.33933 0.34163 0.34214 0.34246 0.34349 0.34802 0.38823 0.52962 0.88605 RFO step: Lambda=-4.75374327D-07. 1 2 3 0.00271523 0.00000595 0.00000000 0.00000524 0.00000075 0.00000075 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 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 2.83814 2.61667 2.35830 2.93440 2.91291 2.92431 2.10304 2.91959 2.09411 2.09531 2.08517 2.08490 2.08723 2.09027 2.08833 2.08708 2.09198 2.08871 2.09075 2.05955 1.97239 1.94534 1.87854 1.93950 1.82988 1.89179 2.00204 1.87750 1.90371 1.90683 1.91709 1.85026 1.92768 1.89193 1.81912 1.96045 1.93643 1.92261 1.92978 1.94529 1.93220 1.88131 1.88902 1.88424 1.95010 1.93801 1.93081 1.89140 1.87313 1.87756 2.20968 1.88586 2.18764 -1.96427 0.19042 2.23809 -0.00505 3.14105 -3.13633 1.07977 -3.07817 -1.07871 -3.00445 -0.87921 1.12026 -0.93224 1.19300 -3.09072 1.15131 -0.96315 -3.12364 -1.05078 3.11795 0.95745 -3.09094 1.07778 -1.08271 -1.11292 3.07801 0.98044 1.10406 -0.98819 -3.08576 3.10599 1.01373 -1.08384 -1.15290 0.96103 3.04449 3.02110 -1.14815 0.93531 0.99843 3.11236 -1.08736 0.00027 -0.00015 -0.00010 0.00006 -0.00009 -0.00004 -0.00004 0.00006 0.00002 0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00003 -0.00002 0.00005 0.00010 -0.00009 0.00000 -0.00005 0.00000 0.00006 -0.00001 0.00000 0.00006 -0.00002 -0.00004 -0.00001 0.00001 0.00000 -0.00008 -0.00001 0.00001 0.00004 0.00005 -0.00001 0.00004 0.00002 -0.00001 -0.00004 -0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00004 -0.00001 0.00002 -0.00004 0.00002 0.00005 0.00004 0.00003 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00049 -0.00013 -0.00020 0.00000 -0.00019 -0.00014 0.00007 -0.00006 -0.00004 0.00002 -0.00009 -0.00006 -0.00004 -0.00010 -0.00011 0.00001 -0.00018 -0.00008 -0.00018 0.00018 -0.00057 0.00005 0.00014 0.00033 0.00025 -0.00018 -0.00011 0.00028 -0.00002 0.00026 -0.00019 -0.00022 -0.00006 -0.00007 -0.00034 -0.00015 0.00054 0.00006 0.00025 0.00007 -0.00011 -0.00019 -0.00003 0.00000 -0.00032 0.00022 0.00016 0.00022 -0.00035 0.00006 0.00024 0.00002 -0.00025 0.00072 0.00044 0.00031 0.00014 0.00020 0.00007 0.00228 0.00275 0.00263 0.00231 0.00278 0.00266 0.00221 0.00268 0.00256 -0.00031 -0.00007 -0.00044 -0.00020 0.00005 -0.00033 -0.00029 -0.00004 -0.00042 0.00274 0.00276 0.00279 0.00227 0.00230 0.00233 0.00265 0.00267 0.00270 -0.00058 -0.00036 -0.00003 -0.00106 -0.00084 -0.00051 -0.00084 -0.00063 -0.00030 0.00090 -0.00034 0.00008 0.00025 -0.00022 -0.00011 -0.00018 0.00028 0.00009 0.00002 0.00009 0.00003 0.00015 0.00017 0.00020 0.00005 0.00004 0.00020 0.00042 -0.00055 0.00063 -0.00034 -0.00056 0.00038 -0.00007 -0.00009 0.00043 -0.00041 -0.00020 -0.00026 0.00047 -0.00009 -0.00033 -0.00039 -0.00045 0.00057 0.00021 0.00029 0.00015 0.00010 -0.00003 -0.00022 -0.00009 0.00009 0.00030 -0.00007 -0.00008 0.00014 -0.00027 -0.00004 -0.00005 -0.00010 0.00016 0.00264 0.00289 0.00282 0.00035 0.00044 0.00011 -0.00016 -0.00051 -0.00093 0.00058 0.00024 -0.00019 -0.00007 -0.00042 -0.00084 0.00043 0.00076 -0.00020 0.00007 0.00041 -0.00056 0.00003 0.00037 -0.00060 0.00316 0.00328 0.00312 0.00404 0.00415 0.00400 0.00410 0.00422 0.00406 -0.00195 -0.00162 -0.00176 -0.00153 -0.00120 -0.00134 -0.00154 -0.00120 -0.00135 0.00139 -0.00046 -0.00012 0.00025 -0.00041 -0.00026 -0.00011 0.00022 0.00005 0.00004 0.00000 -0.00004 0.00011 0.00008 0.00009 0.00006 -0.00014 0.00012 0.00024 -0.00036 0.00006 -0.00028 -0.00042 0.00071 0.00017 -0.00027 0.00032 -0.00013 -0.00023 0.00001 0.00028 -0.00031 -0.00039 -0.00046 -0.00079 0.00042 0.00075 0.00035 0.00039 0.00017 -0.00014 -0.00041 -0.00012 0.00008 -0.00002 0.00016 0.00009 0.00036 -0.00062 0.00002 0.00018 -0.00009 -0.00010 0.00336 0.00333 0.00313 0.00049 0.00064 0.00017 0.00212 0.00224 0.00170 0.00289 0.00301 0.00247 0.00214 0.00226 0.00172 0.00012 0.00069 -0.00065 -0.00012 0.00045 -0.00088 -0.00026 0.00032 -0.00102 0.00590 0.00604 0.00591 0.00631 0.00645 0.00632 0.00675 0.00689 0.00676 -0.00253 -0.00198 -0.00179 -0.00259 -0.00204 -0.00185 -0.00238 -0.00183 -0.00164 2.83953 2.61621 2.35818 2.93465 2.91250 2.92405 2.10293 2.91981 2.09416 2.09535 2.08517 2.08486 2.08733 2.09034 2.08842 2.08713 2.09184 2.08883 2.09099 2.05919 1.97245 1.94506 1.87812 1.94021 1.83005 1.89152 2.00236 1.87737 1.90348 1.90684 1.91737 1.84995 1.92728 1.89146 1.81833 1.96088 1.93718 1.92296 1.93017 1.94546 1.93206 1.88090 1.88890 1.88432 1.95008 1.93817 1.93090 1.89176 1.87251 1.87758 2.20986 1.88577 2.18754 -1.96091 0.19375 2.24122 -0.00456 -3.14149 -3.13616 1.08189 -3.07593 -1.07701 -3.00156 -0.87619 1.12273 -0.93010 1.19527 -3.08900 1.15143 -0.96245 -3.12428 -1.05091 3.11840 0.95657 -3.09120 1.07811 -1.08373 -1.10702 3.08405 0.98635 1.11037 -0.98174 -3.07944 3.11274 1.02062 -1.07707 -1.15543 0.95905 3.04270 3.01852 -1.15019 0.93346 0.99605 3.11053 -1.08900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000271 0.000046 0.009908 0.002716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.153231e-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 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 5 8 8 4 5 6 9 7 10 11 12 13 14 15 16 17 18 19 20 1.5019 1.3847 1.248 1.5528 1.5414 1.5475 1.1129 1.545 1.1082 1.1088 1.1034 1.1033 1.1045 1.1061 1.1051 1.1044 1.107 1.1053 1.1064 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 5 4 4 4 5 5 6 3 3 3 7 7 10 1 1 1 3 3 12 3 3 3 14 14 15 4 4 4 17 17 18 1 1 2 1 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 7 7 7 8 8 8 8 5 6 9 6 9 9 7 10 11 10 11 11 3 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 2 20 20 118.0036 113.0095 111.46 107.6324 111.1252 104.8443 108.3914 114.7086 107.5728 109.0748 109.2534 109.8412 106.012 110.4478 108.3994 104.2282 112.3256 110.9493 110.1573 110.5683 111.4569 110.707 107.7914 108.2327 107.9589 111.7327 111.04 110.6273 108.3695 107.3223 107.5762 126.6053 108.0518 125.3424 -DE/DX = -0.0001|-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 = 0.0|-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 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 8 8 8 5 5 20 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 3 3 3 10 10 10 11 11 1 1 1 1 1 2 3 3 3 3 3 3 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 5 5 5 8 8 8 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 7 7 3 12 13 2 20 1 7 10 11 7 10 11 7 10 11 1 12 13 1 12 13 1 12 13 14 15 16 14 15 16 14 15 16 17 18 19 17 18 19 17 18 -112.5446 10.9104 128.2331 -0.2894 -180.0309 -179.6987 61.8664 -176.3664 -61.8054 -172.142 -50.3749 64.1861 -53.4132 68.354 -177.085 65.9652 -55.1843 -178.9713 -60.2054 178.6451 54.8581 -177.098 61.7525 -62.0345 -63.7657 176.357 56.175 63.258 -56.6193 -176.8013 177.96 58.0827 -62.0993 -66.0564 55.063 174.4367 173.0964 -65.7842 53.5895 57.2059 178.3252 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 104.063 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.266380 0.000000 2.450227 3.691658 0.000000 2.974523 3.485306 1.541443 0.000000 1.462939 2.749188 1.537130 2.555113 0.000000 2.942616 4.764989 1.531969 2.524694 2.518470 0.000000 3.671452 3.236156 2.557022 1.525061 3.090855 3.896220 0.000000 1.365050 1.208051 3.394288 3.388483 2.435277 4.123588 3.668527 0.000000 3.395375 4.390808 1.120845 2.172678 2.147566 2.168239 2.753763 4.298359 0.000000 3.939687 4.563548 2.171957 1.108014 3.501487 2.690143 2.164618 4.422853 2.540695 0.000000 2.629839 3.142070 2.177634 1.107793 2.799141 2.792839 2.167448 2.832279 3.093122 1.766174 0.000000 2.106279 2.313974 2.207474 2.842901 1.105770 3.497405 2.787911 2.511775 2.496894 3.867244 3.187877 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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 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 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|19 H 1S|2S|20 H 1S|2S 1.13235 0.85936 0.95189 0.85834 1.15878 1.17687 1.10886 0.36598 0.31666 0.28463 1.13247 0.85923 0.97453 0.84021 1.10635 1.12094 1.17883 0.38496 0.24979 0.36676 1.17434 0.81417 0.72898 0.53248 0.85127 0.87337 0.89063 0.02760 0.00110 0.11771 1.17428 0.81426 0.72448 0.61334 0.91312 0.86448 0.88551 0.18824 0.04592 0.14736 1.17441 0.81414 0.74703 0.63759 0.84654 0.99263 0.75307 0.07900 0.23480 0.09202 1.17422 0.81430 0.72562 0.69019 0.92829 0.87524 0.92035 0.23098 0.14443 0.22138 1.17420 0.81433 0.72285 0.69150 0.94079 0.87759 0.91065 0.24895 0.14049 0.21372 1.17458 0.81414 0.81890 0.32891 0.78942 0.82668 0.88605 0.14048 0.08827 0.13518 0.50989 0.29323 0.51433 0.28450 0.51390 0.28209 0.50964 0.23415 0.51545 0.26619 0.51114 0.25475 0.51583 0.27236 0.51513 0.26725 0.50970 0.22216 0.51579 0.27889 0.51478 0.26765 0.51358 0.27330 -0.7803 1.6386 0.1877 1.8246 -48.8960 -56.2024 -46.2614 2.2256 -1.6515 1.0785 1.5572 -5.7491 4.1919 2.2256 -1.6515 1.0785 42.1704 23.8843 3.5942 3.8661 8.4967 -3.4079 18.6242 4.0841 5.3288 0.2690 -654.9909 -606.9932 -169.6965 45.1165 21.8922 64.8924 -24.1455 21.0433 -24.6650 -226.9927 -129.0643 -123.4867 -8.2315 17.7097 15.6318 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 104.063 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.352783 0.000000 2.499851 3.856216 0.000000 3.087113 3.716454 1.552818 0.000000 1.501880 2.852503 1.541446 2.580413 0.000000 2.988292 4.926900 1.547477 2.562064 2.547575 0.000000 3.827841 3.522510 2.608419 1.544980 3.154587 3.961411 0.000000 1.384682 1.247959 3.489083 3.577312 2.475049 4.217521 3.904282 0.000000 3.419019 4.539339 1.112880 2.167177 2.119794 2.172531 2.783911 4.367400 0.000000 4.036725 4.803441 2.162940 1.108155 3.510061 2.696179 2.178090 4.614036 2.522436 0.000000 2.758440 3.364185 2.183118 1.108791 2.836377 2.831054 2.186150 3.045835 3.084746 1.770672 0.000000 2.125877 2.376269 2.210390 2.830419 1.103426 3.523263 2.817162 2.515679 2.490575 3.850980 3.173025 0.000000 2.070604 3.651438 2.193033 3.537735 1.103282 2.766098 4.151985 3.182529 2.472299 4.339841 3.843746 1.809365 0.000000 2.671847 4.733686 2.194448 2.846885 2.829148 1.104513 4.323479 3.828528 3.097746 3.068852 2.667911 3.847889 3.140233 0.000000 3.333364 5.443015 2.206915 3.531170 2.790461 1.106122 4.795914 4.687283 2.516005 3.715620 3.852641 3.812433 2.551012 1.786073 0.000000 4.008995 5.783756 2.196650 2.788470 3.510397 1.105095 4.202876 5.147647 2.530462 2.459033 3.168269 4.376438 3.777086 1.790244 1.788447 0.000000 3.444828 2.595767 2.939973 2.206889 2.909456 4.384463 1.104433 3.232801 3.218271 3.107633 2.532068 2.282249 3.921715 4.632765 5.117268 4.857227 0.000000 4.484001 4.280719 2.846759 2.200129 3.479879 4.239674 1.107030 4.715302 2.566729 2.569319 3.112287 3.060605 4.301999 4.838441 4.933833 4.383263 1.793293 0.000000 4.645422 4.086447 3.555126 2.193588 4.178899 4.744791 1.105299 4.534839 3.775132 2.483704 2.548374 3.849268 5.211785 4.996035 5.677522 4.833916 1.779997 1.784990 0.000000 2.022588 2.092572 4.310557 4.338683 3.401864 4.753793 4.810413 1.106378 5.281024 5.283944 3.595837 3.595539 3.989256 4.129907 5.212634 5.665834 4.199044 5.701317 5.314898 0.000000 2.4441344 1.5643500 1.1009238 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= 104 104 104 104 104 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 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= 2628 NPrTT= 13084 LenC2= 2572 LenP2D= 9416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.48D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.547426675884 -385.624297508437 -0.076870832553 -385.680231067707 -0.055933559270 -385.256124490897 0.424106576810 -385.737164100104 -0.481039609207 -385.772563745929 -0.035399645825 -385.779128177553 -0.006564431623 -385.779272884555 -0.000144707002 -385.779278494387 -0.000005609833 -385.779404778661 -0.000126284274 -385.779404810435 -0.000000031774 -385.779404828474 -0.000000018039 -385.779404852595 -0.000000024121 -385.779404859644 -0.000000007050 -385.779404859863 -0.000000000219 -385.779404859861 0.000000000002 -385.779404859869 -0.000000000008 -385.779404860 17 3.843065709632e+02 -1.709048614504e+03 5.349249512127e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15916768. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07006997e-01 6.44690998e-01 7.38333160e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004216477 0.021108094 -0.011610029 0.001813698 -0.062710284 0.015486299 -0.005074460 0.003046556 0.004446457 -0.002313216 0.000161063 -0.001273827 -0.001886907 -0.000130063 0.012665207 0.000947148 0.004839058 -0.001215568 0.004650070 -0.009004406 -0.001374925 0.002543618 0.041596933 -0.012135214 0.003787208 -0.000568346 -0.004395868 0.000292238 0.001546971 0.001203637 0.000057821 0.000829638 -0.000635740 -0.000302869 0.001772940 0.000259785 -0.005075565 -0.000712273 0.004073462 0.002586962 -0.000377794 -0.003615845 0.001910566 0.005220623 0.005314537 -0.006733478 -0.000055699 -0.001310378 0.000518366 -0.000757888 0.000213480 -0.004945789 0.000976787 0.006628495 -0.003185461 -0.004209111 -0.003992958 0.006193573 -0.002572801 -0.008731007 0.062710284 0.011150920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -385.786164712815 -385.786199116918 -0.000034404103 -385.786197906607 0.000001210311 -385.786199360539 -0.000001453933 -385.786199371764 -0.000000011225 -385.786199381869 -0.000000010104 -385.786199382449 -0.000000000581 -385.786199382487 -0.000000000038 -385.786199382485 0.000000000002 -385.786199382 9 3.838785679828e+02 -1.690725398288e+03 5.260425435162e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15915285. IVT= 52286 IEndB= 52286 NGot= 939524096 MDV= 924563281 LenX= 924563281 LenY= 924552024 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= 5460 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 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 -18.813199 -18.771191 -10.029633 -9.954488 -9.912942 -9.892857 -9.884537 -9.876719 -1.011081 -0.938815 -0.740963 -0.667756 -0.640290 -0.571354 -0.547961 -0.492414 -0.470998 -0.436858 -0.410913 -0.397627 -0.380681 -0.370000 -0.363594 -0.351838 -0.329715 -0.313477 -0.305944 -0.288067 -0.283770 -0.280737 -0.258906 -0.238205 -0.056509 0.044845 0.086882 0.094864 0.108685 0.119840 0.125970 0.133257 0.143958 0.152701 0.162295 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0.46875 -0.99848 -0.20347 -0.65850 -0.05610 -1.31933 1.85450 0.50609 -1.50095 0.36625 -0.23076 -1.18250 -1.28935 0.77096 -0.48863 -0.10939 -1.02864 0.43848 0.32242 0.42497 0.12439 -1.03504 -0.97347 -0.09251 -0.06250 -0.00983 0.02438 0.00328 -0.03549 0.04545 -0.08776 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 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 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|19 H 1S|2S|20 H 1S|2S 1.13243 0.85929 0.95622 0.87574 1.13966 1.16144 1.10920 0.35508 0.33115 0.30957 1.13256 0.85916 0.97785 0.86067 1.12276 1.07506 1.17109 0.40337 0.25108 0.38665 1.17436 0.81417 0.72858 0.54042 0.84779 0.86724 0.89247 0.03220 0.00726 0.11364 1.17431 0.81427 0.72431 0.62012 0.91079 0.85555 0.88496 0.17355 0.04660 0.15511 1.17445 0.81412 0.74734 0.64732 0.83389 0.99037 0.75003 0.07611 0.21620 0.09923 1.17425 0.81433 0.72450 0.69879 0.92187 0.86660 0.91684 0.22360 0.14265 0.22159 1.17424 0.81437 0.72258 0.69765 0.93153 0.87078 0.90557 0.24565 0.14235 0.21223 1.17467 0.81418 0.81896 0.34423 0.78145 0.81642 0.85917 0.15084 0.08073 0.14284 0.51271 0.29377 0.51423 0.28913 0.51270 0.28385 0.51007 0.23544 0.51514 0.26469 0.50866 0.25973 0.51110 0.28119 0.51099 0.27596 0.50948 0.23660 0.51073 0.28759 0.51069 0.27278 0.50780 0.28270 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O C C C C C C H H H H H H H H H H H H -0.229775 -0.240265 -0.018128 -0.359568 -0.349068 -0.705021 -0.716957 0.016507 0.193516 0.196645 0.203453 0.254484 0.220179 0.231611 0.207707 0.213048 0.253919 0.201678 0.216528 0.209506 0.00000 -4.42890874e-01 7.05937402e-01 1.39478466e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1257 1.7943 0.3545 2.1477 -49.2739 -56.3718 -46.3751 3.0171 -1.6955 0.9826 1.3997 -5.6982 4.2985 3.0171 -1.6955 0.9826 36.7472 23.2869 4.9239 0.3046 10.5397 -3.5612 17.5064 4.4157 5.9335 -0.3638 -720.5374 -618.4842 -167.7353 52.2373 23.2569 68.4497 -21.3923 25.9711 -22.4235 -244.8899 -139.2088 -125.6971 -8.3258 20.8195 16.6815 0 -385.7861994 3.191E-9 9.703E-5 1.0406444,-4.2364668,3.1958224,2.243168,-1.2605472,0.7305586 C01 [X(C6H12O2)] -0.4428909 0.7059374 0.1394785 @ 0.000250639 -0.000048334 -0.000306661 -0.000003605 0.000087626 -0.000038317 0.000190353 0.000108553 0.000018103 -0.000008261 -0.000036785 -0.000009811 -0.000317722 -0.000030804 0.000340307 -0.000044335 -0.000131263 0.000033393 -0.000030731 0.000029816 0.000079498 -0.000166859 -0.000057294 0.000183517 -0.000012761 -0.000018456 -0.000059341 -0.000015041 0.000012615 -0.000023383 0.000011719 0.000029586 0.000004261 0.000050441 -0.000007222 -0.000019721 0.000024242 0.000025642 -0.000022280 0.000000036 0.000029039 -0.000039018 0.000040267 0.000041511 -0.000013489 -0.000045552 0.000010411 -0.000008012 0.000016291 -0.000045953 -0.000024757 0.000013125 0.000002017 -0.000006321 -0.000004665 -0.000051777 -0.000015258 0.000052416 0.000051073 -0.000072712 104.063 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000118210 EM64L-G09RevD.01 3-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 104.063 0 1 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25283.inp" -scrdir="/scratch/" chk=000118210-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000118210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000408 0.000120 0.051573 0.015566 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.020483e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 395.0181127467 104 240 104 32 32 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 0 104.063 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.352782 0.000000 2.499852 3.856215 0.000000 3.087112 3.716454 1.552818 0.000000 1.501880 2.852503 1.541446 2.580413 0.000000 2.988291 4.926899 1.547477 2.562064 2.547573 0.000000 3.827841 3.522510 2.608419 1.544980 3.154587 3.961411 0.000000 1.384682 1.247959 3.489083 3.577312 2.475049 4.217520 3.904282 0.000000 3.419020 4.539338 1.112880 2.167178 2.119794 2.172532 2.783911 4.367400 0.000000 4.036725 4.803441 2.162940 1.108155 3.510060 2.696179 2.178090 4.614036 2.522436 0.000000 2.758440 3.364184 2.183118 1.108790 2.836377 2.831054 2.186150 3.045835 3.084747 1.770672 0.000000 2.125877 2.376268 2.210391 2.830419 1.103426 3.523263 2.817162 2.515678 2.490575 3.850980 3.173025 0.000000 2.070605 3.651437 2.193033 3.537736 1.103283 2.766098 4.151985 3.182529 2.472299 4.339841 3.843747 1.809365 0.000000 2.671847 4.733685 2.194448 2.846884 2.829147 1.104512 4.323479 3.828528 3.097746 3.068851 2.667911 3.847889 3.140233 0.000000 3.333364 5.443014 2.206914 3.531170 2.790460 1.106122 4.795914 4.687283 2.516005 3.715619 3.852641 3.812433 2.551012 1.786073 0.000000 4.008995 5.783756 2.196650 2.788471 3.510397 1.105096 4.202877 5.147647 2.530463 2.459033 3.168270 4.376439 3.777086 1.790244 1.788447 0.000000 3.444829 2.595767 2.939974 2.206890 2.909456 4.384463 1.104433 3.232801 3.218271 3.107633 2.532068 2.282249 3.921715 4.632765 5.117268 4.857228 0.000000 4.484002 4.280718 2.846760 2.200130 3.479879 4.239674 1.107030 4.715302 2.566728 2.569319 3.112287 3.060605 4.301999 4.838440 4.933833 4.383263 1.793293 0.000000 4.645421 4.086446 3.555125 2.193587 4.178898 4.744790 1.105298 4.534839 3.775132 2.483704 2.548373 3.849268 5.211784 4.996034 5.677521 4.833916 1.779997 1.784990 0.000000 2.022589 2.092571 4.310557 4.338682 3.401864 4.753793 4.810413 1.106378 5.281024 5.283943 3.595837 3.595538 3.989257 4.129907 5.212634 5.665834 4.199044 5.701316 5.314897 0.000000 C6H12O2 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 0 104.063 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/CRV:5.3,7.1/rA:20OO1CCCCCC3HHHHHHHHHHHH/rB:;;s3;s1s3;s3;s4;s1s2;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:;;;;;;;;;;;;;;;;;;;; 2.4441345 1.5643503 1.1009240 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= 2628 NPrTT= 13084 LenC2= 2572 LenP2D= 9416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 4.48D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 104 104 104 104 104 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -385.558999548798 -385.629019985419 -0.070020436622 -385.654892263288 -0.025872277868 -385.354855623392 0.300036639896 -385.764373796227 -0.409518172835 -385.784563283960 -0.020189487733 -385.786140581645 -0.001577297685 -385.786196916367 -0.000056334722 -385.786201124660 -0.000004208293 -385.786228248237 -0.000027123577 -385.786228349382 -0.000000101145 -385.786228317083 0.000000032299 -385.786228363435 -0.000000046352 -385.786228369533 -0.000000006099 -385.786228369584 -0.000000000051 -385.786228369592 -0.000000000008 -385.786228369594 -0.000000000002 -385.786228370 17 3.838783975514e+02 -1.690725257202e+03 5.260425185339e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15915461. IVT= 52462 IEndB= 52462 NGot= 402653184 MDV= 387692193 LenX= 387692193 LenY= 387680936 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= 5460 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15914228. 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= 5460 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= 3.66D-15 1.59D-09 XBig12= 7.68D+01 4.61D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 3.66D-15 1.59D-09 XBig12= 2.34D+01 1.46D+00. 60 vectors produced by pass 2 Test12= 3.66D-15 1.59D-09 XBig12= 8.61D-02 2.87D-02. 60 vectors produced by pass 3 Test12= 3.66D-15 1.59D-09 XBig12= 2.56D-05 5.28D-04. 25 vectors produced by pass 4 Test12= 3.66D-15 1.59D-09 XBig12= 9.08D-10 3.09D-06. 3 vectors produced by pass 5 Test12= 3.66D-15 1.59D-09 XBig12= 2.40D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 268 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.372 -5.147 72.823 3.684 1.806 61.203 120.383 -18.307 122.064 5.914 8.750 100.564 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.400S Tue Oct 3 13:49:07 2017 -18.81320 -18.77118 -10.02963 -9.95450 -9.91295 -9.89287 -9.88454 -9.87672 -1.01108 -0.93881 -0.74097 -0.66776 -0.64029 -0.57135 -0.54796 -0.49242 -0.47100 -0.43686 -0.41091 -0.39763 -0.38068 -0.37000 -0.36360 -0.35184 -0.32972 -0.31348 -0.30594 -0.28807 -0.28377 -0.28074 -0.25891 -0.23820 -0.05651 0.04484 0.08688 0.09486 0.10869 0.11984 0.12597 0.13326 0.14396 0.15270 0.16229 0.16608 0.17536 0.18304 0.19796 0.20006 0.20489 0.21215 0.23306 0.24151 0.25785 0.26812 0.28702 0.31335 0.31685 0.32181 0.33825 0.35446 0.36957 0.37577 0.40425 0.41652 0.45101 0.46426 0.47263 0.49106 0.52333 0.55184 0.60017 0.65303 0.70893 0.75002 0.80732 0.83360 0.85616 0.86966 0.95080 0.96966 0.98139 1.01268 1.04579 1.06170 1.08255 1.09847 1.12684 1.14301 1.17056 1.19400 1.21483 1.24776 1.28817 1.37339 1.55669 1.70889 22.35790 22.46069 22.57495 22.62252 22.65222 22.66407 41.45625 41.49701 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 O C C C C C C H H H H H H H H H H H H -0.229784 -0.240281 -0.018355 -0.359499 -0.349075 -0.705043 -0.716995 0.016549 0.193571 0.196659 0.203474 0.254495 0.220222 0.231649 0.207718 0.213056 0.253922 0.201689 0.216532 0.209494 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 -0.229784 -0.240281 0.175216 0.040635 0.125643 -0.052620 -0.044852 0.226043 0.00000 7.28528119e-01 -4.27308697e-01 2.38537746e-02 7.73724144e+01 -5.14716474e+00 7.28233202e+01 3.68408519e+00 1.80631774e+00 6.12033091e+01 -16.0132 -2.3319 0.0011 0.0012 0.0014 19.9648 41.1765 83.7548 121.7621 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 40.5179 83.6250 121.4768 180.6542 208.5794 223.2437 240.5685 270.5926 329.2906 377.8319 437.4527 568.1203 697.4790 755.1171 786.5123 829.7128 919.9509 939.9848 960.4913 964.7246 1022.2601 1050.5245 1083.3423 1104.6348 1147.2158 1180.2721 1238.8521 1256.2435 1289.9111 1326.6530 1345.1832 1346.4785 1355.4283 1390.3687 1398.8227 1460.2601 1469.1604 1477.0667 1480.5003 1484.7583 1499.6117 1620.7489 2952.6638 2976.3337 2978.0158 2980.9100 3025.4823 3029.4718 3041.0176 3068.9373 3072.9232 3081.8904 3087.2298 3098.6745 6.3149 3.8170 1.7693 2.3276 1.3273 2.1587 1.3638 2.6308 2.6853 2.1121 2.4620 2.6955 4.7001 2.9893 1.3579 2.4864 2.2515 1.5335 1.4274 1.2997 1.4954 3.0708 5.0573 1.5462 2.2746 1.9837 1.2240 1.1722 1.3203 1.5213 1.5063 1.1729 1.2763 1.2092 1.2060 1.0836 1.0655 1.0479 1.0581 1.0606 1.0516 7.6443 1.0813 1.0382 1.0556 1.0397 1.0872 1.0706 1.0909 1.0989 1.0993 1.1002 1.0998 1.1084 0.0061 0.0157 0.0154 0.0448 0.0340 0.0634 0.0465 0.1135 0.1716 0.1776 0.2776 0.5126 1.3472 1.0042 0.4949 1.0085 1.1227 0.7983 0.7759 0.7127 0.9207 1.9967 3.4970 1.1116 1.7638 1.6281 1.1068 1.0900 1.2944 1.5776 1.6059 1.2529 1.3815 1.3772 1.3904 1.3614 1.3551 1.3470 1.3665 1.3775 1.3933 11.8309 5.5542 5.4186 5.5158 5.4431 5.8635 5.7891 5.9437 6.0980 6.1160 6.1568 6.1759 6.2705 1.6999 1.0132 0.2774 2.4081 0.8874 3.8292 1.4599 7.9602 20.1335 5.0552 2.9408 5.4096 7.2793 6.6504 13.4181 6.9578 1.3532 8.7332 2.8600 10.0213 6.9400 0.9183 248.1892 6.9978 20.5294 0.7494 8.2542 3.6950 3.0101 0.2838 1.8036 12.9445 0.6987 19.3800 21.6945 14.4449 0.5465 19.0138 11.6226 17.8373 9.5064 242.1388 17.5371 46.3692 21.6658 35.9440 22.0457 45.6667 45.7028 45.2431 36.8204 35.1553 42.5105 11.4895 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.05 0.19 -0.23 -0.26 -0.14 0.30 0.05 -0.01 0.04 0.16 -0.05 -0.02 -0.02 0.03 -0.10 0.11 -0.05 0.15 0.01 -0.04 -0.14 -0.08 0.08 -0.01 -0.04 0.00 0.09 0.22 -0.02 0.13 0.30 -0.10 -0.10 -0.02 0.02 -0.08 -0.13 -0.03 -0.15 0.18 -0.08 0.12 0.05 -0.01 0.21 0.14 -0.06 0.22 -0.03 -0.07 -0.28 -0.13 0.01 -0.06 0.08 -0.07 -0.17 0.00 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