Gaussian 09 GINC-KIMIK2028 CBGUSER 000061249 EM64L-G09RevD.01 4-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 120.0624 0 1 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22923.inp" -scrdir="/scratch/" chk=000061249.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 000061249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 5 7 4 16 7 5 6 10 11 12 13 14 15 8 9 17 18 19 1.4237 1.3636 1.4268 0.9725 1.2208 1.5233 1.5212 1.0955 1.097 1.0961 1.0953 1.0941 1.0957 1.4776 1.336 1.0843 1.0851 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 2 2 2 5 5 6 1 1 1 4 4 11 4 4 4 13 13 14 1 1 3 7 7 9 8 8 18 1 2 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 7 16 5 6 10 6 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 8 8 9 17 17 18 19 19 115.7487 107.5313 108.3154 108.8628 107.3184 111.4602 109.9845 110.7703 108.9449 108.4208 109.668 110.0333 110.28 109.4639 110.4592 111.2849 111.0334 108.4948 106.6376 108.7811 126.7059 107.9258 125.3682 120.0489 119.1655 120.7856 120.0084 122.5294 117.4623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 16 16 16 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 1 1 3 3 7 7 17 17 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 5 5 5 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 4 11 12 3 8 5 6 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 9 17 9 17 18 19 18 19 179.9983 60.2581 -59.2147 -0.0008 -179.9184 179.0508 -59.5941 60.3448 -59.0361 59.6993 -179.447 -178.7751 -60.0396 60.814 57.9668 176.7022 -62.4441 59.7614 -179.6611 -58.3292 179.176 -60.2465 61.0854 -58.0148 62.5628 -176.1054 179.976 -0.0168 0.057 -179.9358 -179.9987 0.0056 -0.006 179.9982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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= 2617 LenP2D= 9282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.06D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00287 0.00469 0.01062 0.01379 0.02057 0.02192 0.02917 0.02937 0.04653 0.05200 0.05540 0.05587 0.05689 0.05751 0.05951 0.07345 0.11160 0.13370 0.14929 0.15895 0.15997 0.16005 0.16016 0.16043 0.16582 0.16684 0.19038 0.21746 0.22093 0.24212 0.25022 0.26811 0.29953 0.30933 0.33868 0.34089 0.34133 0.34196 0.34364 0.34496 0.34720 0.35408 0.35481 0.36036 0.40007 0.42155 0.50773 0.53147 0.59116 0.88530 RFO step: Lambda=-3.90556964D-08. 1 2 3 0.00171174 0.00000211 0.00000000 0.00000124 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.80805 2.64536 2.79074 1.87159 2.37414 2.88121 2.91285 2.09943 2.08677 2.08830 2.08936 2.08979 2.08769 2.80874 2.56623 2.06892 2.06905 2.07183 2.01991 1.90573 1.84295 1.93840 1.92309 1.94300 1.89556 1.91922 1.87850 1.90807 1.89628 1.93001 1.94794 1.90235 1.93095 1.94277 1.92926 1.87949 1.88340 1.89610 2.15003 1.91705 2.21611 2.11495 2.03076 2.13747 2.12174 2.10029 2.06115 3.08461 0.98753 -1.08667 0.02061 -3.12321 3.01907 -1.15573 0.97529 -1.34441 0.73874 2.85959 2.83339 -1.36665 0.75420 0.71789 2.80104 -1.36130 1.04491 3.13400 -1.04028 3.09322 -1.10088 1.00802 -1.08835 1.00073 3.10964 -3.13482 0.01206 0.00445 -3.13186 -3.13782 0.00149 -0.00184 3.13747 -0.00001 0.00006 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00014 -0.00009 -0.00002 0.00016 -0.00007 0.00015 -0.00004 -0.00002 0.00001 -0.00005 -0.00001 -0.00004 -0.00019 -0.00002 0.00000 -0.00005 0.00000 -0.00007 -0.00001 0.00016 -0.00010 0.00004 -0.00005 -0.00001 -0.00003 0.00005 -0.00004 0.00000 0.00016 -0.00005 -0.00013 -0.00002 -0.00003 -0.00015 0.00002 0.00011 0.00008 -0.00014 0.00002 0.00012 0.00002 -0.00017 0.00015 0.00006 -0.00019 0.00013 -0.00142 -0.00162 -0.00144 0.00016 -0.00005 -0.00130 -0.00132 -0.00140 -0.00023 -0.00015 -0.00024 -0.00017 -0.00010 -0.00018 -0.00010 -0.00003 -0.00011 0.00084 0.00083 0.00081 0.00094 0.00093 0.00091 0.00088 0.00088 0.00085 0.00018 0.00018 -0.00004 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00004 0.00005 -0.00007 -0.00001 -0.00008 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00003 0.00003 0.00000 0.00001 0.00000 0.00007 0.00015 0.00002 -0.00003 -0.00003 0.00006 0.00002 -0.00005 -0.00010 0.00008 -0.00010 0.00007 0.00003 0.00002 -0.00003 0.00008 -0.00012 0.00004 0.00003 0.00000 0.00007 -0.00004 -0.00002 0.00001 0.00005 -0.00005 -0.00003 0.00003 0.00000 -0.00197 -0.00204 -0.00205 0.00011 0.00024 0.00003 0.00011 0.00000 -0.00011 -0.00004 0.00006 -0.00012 -0.00005 0.00005 -0.00012 -0.00004 0.00006 0.00041 0.00050 0.00047 0.00046 0.00055 0.00052 0.00050 0.00058 0.00056 -0.00002 -0.00005 0.00011 0.00009 0.00003 -0.00010 0.00005 -0.00008 -0.00005 0.00019 -0.00016 -0.00004 0.00009 -0.00002 0.00014 0.00000 0.00000 0.00001 -0.00003 -0.00001 -0.00003 -0.00016 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00014 0.00018 -0.00013 0.00001 0.00002 0.00002 -0.00008 -0.00005 0.00004 -0.00010 0.00023 -0.00002 -0.00010 -0.00005 0.00005 -0.00027 0.00006 0.00014 0.00008 -0.00007 -0.00002 0.00009 0.00003 -0.00012 0.00009 0.00003 -0.00016 0.00013 -0.00338 -0.00366 -0.00350 0.00027 0.00019 -0.00127 -0.00121 -0.00140 -0.00034 -0.00019 -0.00017 -0.00030 -0.00015 -0.00014 -0.00022 -0.00007 -0.00006 0.00125 0.00133 0.00128 0.00140 0.00148 0.00143 0.00138 0.00146 0.00141 0.00016 0.00013 0.00006 0.00004 0.00003 -0.00008 0.00005 -0.00005 2.80799 2.64555 2.79058 1.87155 2.37422 2.88119 2.91299 2.09942 2.08676 2.08831 2.08933 2.08978 2.08767 2.80858 2.56624 2.06892 2.06902 2.07184 2.01991 1.90587 1.84312 1.93827 1.92310 1.94302 1.89557 1.91914 1.87845 1.90810 1.89618 1.93025 1.94792 1.90225 1.93090 1.94283 1.92899 1.87955 1.88354 1.89618 2.14995 1.91703 2.21620 2.11498 2.03063 2.13756 2.12177 2.10013 2.06128 3.08123 0.98387 -1.09017 0.02088 -3.12302 3.01780 -1.15694 0.97390 -1.34474 0.73855 2.85942 2.83309 -1.36680 0.75407 0.71767 2.80097 -1.36135 1.04617 3.13533 -1.03900 3.09462 -1.09940 1.00945 -1.08697 1.00219 3.11105 -3.13466 0.01219 0.00451 -3.13182 -3.13779 0.00141 -0.00178 3.13742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.005663 0.001712 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.459649e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 5 7 4 16 7 5 6 10 11 12 13 14 15 8 9 17 18 19 1.486 1.3999 1.4768 0.9904 1.2563 1.5247 1.5414 1.111 1.1043 1.1051 1.1056 1.1059 1.1048 1.4863 1.358 1.0948 1.0949 1.0964 -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 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 5 4 2 2 2 5 5 6 1 1 1 4 4 11 4 4 4 13 13 14 1 1 3 7 7 9 8 8 18 1 2 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 7 16 5 6 10 6 10 10 4 11 12 11 12 12 13 14 15 14 15 15 3 8 8 9 17 17 18 19 19 115.7322 109.1904 105.593 111.0622 110.1847 111.3256 108.6074 109.9631 107.6299 109.3241 108.649 110.5817 111.6089 108.9966 110.6354 111.3127 110.5386 107.6869 107.9108 108.6386 123.1874 109.8388 126.9736 121.1777 116.3538 122.4678 121.567 120.3376 118.0953 -DE/DX = 0.0|-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 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 7 7 7 5 5 16 16 16 2 2 2 6 6 6 10 10 10 2 2 2 5 5 5 10 10 10 1 1 3 3 7 7 17 1 1 1 1 1 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 5 5 5 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 4 11 12 3 8 5 6 10 1 11 12 1 11 12 1 11 12 13 14 15 13 14 15 13 14 15 9 17 9 17 18 19 18 176.7354 56.5811 -62.2616 1.1807 -178.9467 172.9801 -66.2182 55.8801 -77.0288 42.3268 163.8425 162.3414 -78.303 43.2127 41.1321 160.4877 -77.9966 59.8692 179.5649 -59.6037 177.2282 -63.076 57.7553 -62.3579 57.3378 178.1692 -179.6119 0.6909 0.2547 -179.4426 -179.7837 0.0853 -0.1053 -DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.774013 0.000000 2.310812 4.772494 0.000000 2.399134 1.426769 4.226206 0.000000 1.423734 2.392120 2.728743 1.523340 0.000000 3.753933 2.398565 5.156595 1.521200 2.515990 0.000000 1.363593 4.044180 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-0.02387 0.01459 -0.09047 0.02823 -0.00038 -0.00581 -0.00134 -0.00072 -0.00732 0.00030 -0.00214 -0.00273 -0.00081 0.00005 -0.00031 0.00233 0.00002 -0.00081 -0.00047 0.00094 -0.00020 0.01359 -0.00173 -0.00006 -0.00010 0.00592 -0.01352 0.03605 0.02999 -0.03967 0.00020 -0.04469 0.01728 0.02473 0.02700 0.04593 0.01128 -0.00381 -0.04812 -0.08582 -0.08660 0.03174 0.00104 -0.00232 -0.00035 -0.05461 -0.00046 -0.00061 -0.00480 0.00884 0.06766 -0.10348 -0.58083 -0.01148 0.66401 0.11391 -0.07045 0.57149 0.18311 0.17309 -0.24398 0.08221 0.40577 0.94279 -1.24950 0.04268 0.23825 -0.09934 -0.04365 0.11842 -0.13646 -0.37709 -2.12784 0.36501 0.29843 -0.04659 -0.05757 0.57206 0.38036 -0.81890 -0.29355 -0.90558 0.47440 2.42908 1.31530 -0.46861 0.08028 0.36629 -0.42355 0.05770 -0.06406 0.37984 -0.33767 0.27793 -0.46051 0.51009 0.90182 0.15861 -0.15145 0.13509 -0.38450 0.07004 0.14141 -0.16525 0.00457 0.37888 -2.84504 -0.28305 -1.47518 -2.41694 0.35136 0.01304 0.53024 -0.07477 0.03726 -0.03438 0.02443 0.01173 0.06044 -0.00210 0.05476 0.02546 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 O 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 1.13232 0.85929 0.95041 0.88054 0.99882 1.20379 1.25332 0.12366 0.37077 0.44731 1.13230 0.85952 0.94324 0.90630 1.15789 1.09358 1.21282 0.36393 0.31205 0.44620 1.13247 0.85922 0.97461 0.83524 1.29460 1.07855 1.03057 0.44061 0.22151 0.36160 1.17438 0.81413 0.74711 0.51319 0.90189 0.79931 0.87369 0.08228 0.06609 0.10556 1.17431 0.81413 0.74964 0.58864 0.77728 0.87142 0.98304 0.00248 0.09670 0.20601 1.17421 0.81431 0.72862 0.67170 0.88524 0.91302 0.93626 0.15877 0.19327 0.23352 1.17452 0.81404 0.80976 0.17993 0.85009 0.88924 0.75758 0.06154 0.06802 0.14887 1.17441 0.81408 0.76559 0.47177 0.92534 0.91898 0.77831 0.01211 0.14104 0.23547 1.17447 0.81421 0.76649 0.57638 0.94886 0.94644 0.71350 0.10428 0.21321 0.23207 0.52315 0.27029 0.51326 0.25203 0.51524 0.26898 0.51466 0.27113 0.51262 0.27178 0.51045 0.25077 0.49977 0.15652 0.51544 0.22522 0.51749 0.25606 0.51246 0.23486 2.3045 1.0199 1.7701 3.0797 -38.2405 -55.7541 -55.4418 -3.5271 1.6511 0.8089 11.5716 -5.9420 -5.6297 -3.5271 1.6511 0.8089 -7.1360 14.1011 -1.8622 5.9876 25.2252 5.0851 -1.8193 -2.7125 4.9858 2.0293 -1652.3883 -283.2783 -96.6261 59.5505 4.2765 19.0391 -4.9601 0.2978 0.3647 -328.3642 -357.8372 -64.0494 8.7611 -5.5069 3.7879 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.957945 0.000000 2.337384 4.770988 0.000000 2.430028 1.476796 4.241958 0.000000 1.485955 2.390822 2.747865 1.524671 0.000000 3.790796 2.488583 5.195793 1.541414 2.531783 0.000000 1.399864 4.184339 1.256339 3.727064 2.444162 4.950941 0.000000 2.362416 5.069964 2.456364 4.777460 3.740127 6.146541 1.486320 0.000000 3.639054 6.345316 2.949212 6.067869 4.907476 7.382304 2.478532 1.357991 0.000000 2.508623 2.132464 4.613898 1.110969 2.154028 2.186214 3.878906 4.680573 6.014401 0.000000 2.124489 2.500611 2.679880 2.174345 1.104269 2.940481 2.697411 4.062185 5.094699 3.061067 0.000000 2.116473 3.362849 2.734147 2.187878 1.105082 2.679183 2.728690 4.086734 5.129646 2.634503 1.798629 0.000000 4.600427 2.756576 6.217813 2.190805 3.493049 1.105642 5.861425 6.949567 8.236302 2.548772 3.898649 3.736056 0.000000 4.046279 3.452719 5.253257 2.199547 2.827116 1.105870 5.095113 6.307763 7.490520 2.526918 3.411290 2.533529 1.785592 0.000000 4.192788 2.752646 5.216521 2.188911 2.772589 1.104760 5.187469 6.500875 7.659765 3.106185 2.761697 2.922553 1.787240 1.795650 0.000000 3.769988 0.990401 5.722671 2.030609 3.263740 2.722323 5.063025 5.835591 7.141825 2.375974 3.465904 4.151566 2.577832 3.720515 3.111352 0.000000 2.470367 4.869299 3.373548 4.674997 3.955592 6.137167 2.202843 1.094826 2.153845 4.383319 4.423831 4.436014 6.803371 6.358182 6.626670 5.495542 0.000000 4.506975 7.121981 4.043221 6.915615 5.864445 8.288884 3.486155 2.144681 1.094894 6.757718 6.094440 6.126615 9.085935 8.410137 8.625602 7.851393 2.518911 0.000000 4.054051 6.765814 2.669261 6.427460 5.101470 7.617329 2.700893 2.133116 1.096367 6.513815 5.144734 5.189257 8.555847 7.673551 7.771326 7.637877 3.121551 1.879215 0.000000 4.3316333 0.6681068 0.6173790 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= 108 108 108 108 108 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 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= 2612 LenP2D= 9224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.25D-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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.469960856253 -459.445922536127 0.024038320127 -459.612946362852 -0.167023826725 -459.600606075582 0.012340287269 -459.683993070834 -0.083386995252 -459.700013369437 -0.016020298602 -459.700278384093 -0.000265014656 -459.700325784469 -0.000047400376 -459.700331348443 -0.000005563974 -459.700442092609 -0.000110744166 -459.700441929274 0.000000163335 -459.700442202789 -0.000000273514 -459.700442211884 -0.000000009095 -459.700442221364 -0.000000009480 -459.700442222416 -0.000000001052 -459.700442222482 -0.000000000065 -459.700442222489 -0.000000000007 -459.700442222 17 4.582412145373e+02 -1.972500775982e+03 6.066465907233e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19646232. 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. 9.06666199e-01 4.01262311e-01 6.96429745e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002130333 0.018250574 0.009668507 -0.014147776 0.015179551 -0.024035922 0.000122926 -0.050039204 -0.014150165 -0.001250831 -0.010344897 0.005931136 0.024958864 -0.007243213 -0.005174907 0.001666559 -0.007146973 0.003341276 -0.018739590 0.045755079 0.011453931 0.007291873 0.001383802 0.001064636 -0.020691666 0.001995751 -0.000593457 -0.002380219 -0.003321303 0.013491033 0.002556166 -0.004651155 -0.005182603 0.001064124 -0.006806375 0.002360930 0.005938682 0.002948648 0.003666494 0.002637233 -0.006635219 0.004237223 -0.001889637 -0.002146213 -0.005617619 0.011863311 0.011400058 -0.000417605 0.005918536 0.004943416 0.001534689 -0.006718360 0.004038887 0.000686561 -0.000330530 -0.007561215 -0.002264139 0.050039204 0.012599773 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -459.711860108265 -459.711895463759 -0.000035355494 -459.711894853362 0.000000610397 -459.711895807161 -0.000000953799 -459.711895892128 -0.000000084968 -459.711895931776 -0.000000039647 -459.711895932387 -0.000000000611 -459.711895932471 -0.000000000084 -459.711895932476 -0.000000000005 -459.711895932478 -0.000000000002 -459.711895932 10 4.575700166088e+02 -1.954420209177e+03 5.981225278976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=19644846. 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. (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 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 -18.803490 -18.761220 -18.754982 -10.025060 -9.963314 -9.953535 -9.924583 -9.919849 -9.899575 -1.003283 -0.932543 -0.921896 -0.729944 -0.710741 -0.646785 -0.579933 -0.536320 -0.496518 -0.472880 -0.460201 -0.415721 -0.407401 -0.391936 -0.389073 -0.378431 -0.351965 -0.344420 -0.342638 -0.329760 -0.303925 -0.280106 -0.255259 -0.252464 -0.226026 -0.222021 -0.089334 0.024186 0.038102 0.052016 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-0.03740 0.06322 -0.00638 -0.01023 0.01126 0.00928 -0.01633 -0.02136 0.14976 -0.05185 -0.01914 -0.00798 0.02011 0.05606 -0.02724 -0.03244 0.00032 0.10364 -0.05841 -0.06441 0.06729 -0.11369 -0.01105 -0.00249 -0.02660 -0.09486 -0.17480 -0.00089 -0.11572 0.19104 0.00538 -0.06522 -0.28456 -0.03444 0.06239 0.15415 -0.13095 0.34511 0.00384 0.06006 -0.12512 0.76297 -1.00913 0.14923 0.43123 0.43340 -0.00997 -0.02498 -0.07899 0.02694 0.00008 -0.00523 -0.00092 0.00069 -0.00834 0.00027 -0.00149 0.00195 -0.00068 0.00004 -0.00025 0.00212 0.00007 -0.00054 -0.00078 0.00121 -0.00010 0.01168 -0.00092 0.00014 0.00064 0.00535 -0.01486 0.04216 0.02372 -0.03985 0.01562 -0.04126 0.03286 -0.01585 0.02502 0.05496 0.02129 0.02315 -0.07960 -0.09109 0.06154 0.02742 -0.00049 -0.00200 0.00203 -0.04910 0.01180 -0.00138 -0.00331 0.00049 0.05564 -0.02853 -0.66181 -0.13907 -0.37265 0.59482 0.23788 0.48651 0.17820 -0.06042 -0.06267 -0.01684 0.08582 1.47452 -0.37339 0.34580 -0.08530 -0.03315 0.04389 0.15578 -0.14441 -0.19792 1.96100 -0.59594 -0.09295 -0.11101 0.18775 0.23751 -0.99528 -0.74533 -0.40643 -0.46436 -1.00004 1.71457 1.70426 -0.74436 -0.07636 -0.18872 -0.29632 0.05775 -0.02678 0.18174 0.34709 -0.83151 0.17807 0.26175 0.87438 0.07039 -0.06308 -0.18346 0.28923 -0.47312 -0.00305 -0.04485 0.06889 -1.98257 1.81012 -0.63291 -1.82486 -1.91257 0.27263 0.17897 0.44138 -0.06928 0.02499 -0.03056 0.01710 -0.00958 0.07676 -0.01337 0.04579 -0.01677 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 O 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 1.13242 0.85924 0.95295 0.90251 0.97905 1.19554 1.23642 0.15991 0.39949 0.45090 1.13238 0.85946 0.94700 0.92027 1.18513 1.10117 1.14359 0.40049 0.33259 0.42727 1.13254 0.85916 0.97693 0.85308 1.30002 1.04677 1.02784 0.45562 0.24871 0.35197 1.17446 0.81413 0.74555 0.53768 0.89213 0.81042 0.83681 0.07215 0.08251 0.09294 1.17441 0.81412 0.75103 0.60829 0.75310 0.86785 0.96924 0.01088 0.09774 0.20188 1.17425 0.81435 0.72672 0.68255 0.88101 0.90108 0.93045 0.16784 0.18810 0.23400 1.17464 0.81405 0.81073 0.21669 0.83504 0.85371 0.75849 0.06001 0.07261 0.14674 1.17444 0.81414 0.76468 0.48122 0.91450 0.89384 0.79410 0.00389 0.14374 0.22534 1.17451 0.81425 0.76618 0.59350 0.93829 0.91114 0.73618 0.10596 0.20804 0.22780 0.51389 0.28010 0.50748 0.24093 0.51098 0.27331 0.51009 0.27352 0.50799 0.27670 0.50750 0.25802 0.49055 0.16854 0.51056 0.23766 0.51194 0.26052 0.50690 0.24623 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O C C C C C C H H H H H H H H H H -0.268431 -0.449357 -0.252642 -0.058780 -0.248547 -0.700363 0.257289 -0.209901 -0.475848 0.206010 0.251589 0.215709 0.216397 0.215305 0.234475 0.340915 0.251778 0.227534 0.246868 0.00000 7.37558838e-01 4.86128419e-01 8.83177075e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8747 1.2356 2.2448 3.1750 -37.6829 -54.6311 -56.7026 -3.1657 1.2446 0.6058 11.9893 -4.9589 -7.0304 -3.1657 1.2446 0.6058 -17.3682 12.8014 4.2884 7.7780 25.4609 10.3578 -3.7844 -1.8205 7.1796 1.0129 -1701.0336 -263.6440 -127.6557 61.5408 9.3950 33.8169 -8.3368 14.0656 -1.1439 -334.9413 -377.9677 -66.2187 9.8292 -9.1878 1.0984 0 -459.7118959 4.948E-9 2.282E-5 8.9137579,-3.6868239,-5.226934,-2.3535998,0.925322,0.450363 C01 [X(C6H10O3)] 0.7375588 0.4861284 0.8831771 @ 0.000053989 -0.000002943 0.000062098 0.000010288 -0.000014364 0.000055367 0.000005214 -0.000009200 0.000002302 -0.000030718 0.000038522 -0.000064078 0.000009597 0.000005161 -0.000015910 0.000037536 -0.000014709 0.000019748 -0.000073086 0.000013120 -0.000041172 0.000022546 -0.000011921 -0.000005137 -0.000023744 0.000001984 0.000005331 0.000002054 0.000008519 -0.000002651 -0.000016393 -0.000016870 0.000004085 -0.000000572 0.000004824 0.000008369 -0.000004914 0.000004125 0.000010438 -0.000000245 -0.000000040 -0.000006955 -0.000011503 0.000009584 -0.000004651 -0.000001143 -0.000013962 -0.000020812 0.000004263 -0.000000716 -0.000003208 0.000007426 0.000001605 -0.000001653 0.000009405 -0.000002719 -0.000001513 120.0624 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000061249 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6377.inp" -scrdir="/scratch/" chk=000061249-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 000061249 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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| 0.000075 0.000024 0.048442 0.016535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.170760e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 439.0157533027 110 256 110 35 35 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 0 120.0624 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.957944 0.000000 2.337384 4.770988 0.000000 2.430027 1.476796 4.241958 0.000000 1.485955 2.390822 2.747865 1.524671 0.000000 3.790796 2.488582 5.195792 1.541415 2.531784 0.000000 1.399865 4.184338 1.256339 3.727064 2.444162 4.950941 0.000000 2.362416 5.069964 2.456365 4.777460 3.740127 6.146541 1.486321 0.000000 3.639055 6.345316 2.949213 6.067869 4.907477 7.382305 2.478533 1.357992 0.000000 2.508622 2.132464 4.613898 1.110969 2.154028 2.186214 3.878906 4.680573 6.014402 0.000000 2.124489 2.500611 2.679880 2.174345 1.104268 2.940480 2.697411 4.062185 5.094700 3.061067 0.000000 2.116473 3.362849 2.734146 2.187878 1.105082 2.679183 2.728690 4.086734 5.129646 2.634504 1.798628 0.000000 4.600426 2.756577 6.217813 2.190805 3.493049 1.105642 5.861424 6.949567 8.236303 2.548772 3.898649 3.736056 0.000000 4.046279 3.452719 5.253256 2.199547 2.827117 1.105870 5.095113 6.307763 7.490521 2.526918 3.411290 2.533529 1.785592 0.000000 4.192788 2.752646 5.216521 2.188912 2.772588 1.104759 5.187468 6.500875 7.659765 3.106185 2.761697 2.922553 1.787240 1.795651 0.000000 3.769987 0.990401 5.722670 2.030608 3.263740 2.722323 5.063024 5.835591 7.141825 2.375973 3.465903 4.151566 2.577833 3.720515 3.111351 0.000000 2.470367 4.869299 3.373548 4.674997 3.955592 6.137167 2.202843 1.094825 2.153846 4.383319 4.423831 4.436014 6.803371 6.358182 6.626669 5.495541 0.000000 4.506975 7.121981 4.043221 6.915615 5.864445 8.288884 3.486155 2.144681 1.094894 6.757718 6.094440 6.126615 9.085935 8.410137 8.625602 7.851393 2.518911 0.000000 4.054052 6.765813 2.669261 6.427459 5.101470 7.617328 2.700893 2.133117 1.096367 6.513815 5.144734 5.189257 8.555847 7.673551 7.771326 7.637876 3.121551 1.879216 0.000000 C6H10O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,6,8,5,4,7,2,3,1/CRV:1.3,3.3,6.3,8.1/rA:19OOO1CCCC3C3C3HHHHHHHHHH/rB:;;s2;s1s4;s4;s1s3;s7;s8;s4;s5;s5;s6;s6;s6;s2;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 4.3316330 0.6681068 0.6173790 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= 2612 LenP2D= 9224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 110 RedAO= T EigKep= 3.25D-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= 108 108 108 108 108 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -459.488036855537 -459.420627239672 0.067409615865 -459.605699129574 -0.185071889902 -459.601351619091 0.004347510483 -459.682729472673 -0.081377853583 -459.711486993493 -0.028757520819 -459.711770463928 -0.000283470435 -459.711851995231 -0.000081531303 -459.711860619927 -0.000008624696 -459.711897876533 -0.000037256606 -459.711897413909 0.000000462624 -459.711898021780 -0.000000607871 -459.711898047514 -0.000000025734 -459.711898065989 -0.000000018475 -459.711898069192 -0.000000003203 -459.711898069325 -0.000000000133 -459.711898069333 -0.000000000008 -459.711898069 17 4.575700287038e+02 -1.954420199147e+03 5.981225190716e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=19645030. IVT= 56392 IEndB= 56392 NGot= 939524096 MDV= 920829140 LenX= 920829140 LenY= 920816599 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=19638378. 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= 4.37D-15 1.67D-09 XBig12= 1.65D+02 9.30D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.37D-15 1.67D-09 XBig12= 6.16D+01 2.53D+00. 57 vectors produced by pass 2 Test12= 4.37D-15 1.67D-09 XBig12= 2.19D-01 7.28D-02. 57 vectors produced by pass 3 Test12= 4.37D-15 1.67D-09 XBig12= 7.78D-05 1.37D-03. 31 vectors produced by pass 4 Test12= 4.37D-15 1.67D-09 XBig12= 9.06D-09 9.56D-06. 3 vectors produced by pass 5 Test12= 4.37D-15 1.67D-09 XBig12= 2.13D-13 6.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 262 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.126 0.857 67.181 -2.913 4.680 50.999 172.436 -9.519 122.288 -9.533 16.614 84.214 (Enter /mnt/data/applications/G09/g09/l716.exe) PT386.900S Sun Jun 4 06:42:58 2017 -18.80349 -18.76121 -18.75498 -10.02506 -9.96331 -9.95353 -9.92458 -9.91985 -9.89958 -1.00328 -0.93254 -0.92189 -0.72994 -0.71074 -0.64679 -0.57993 -0.53632 -0.49652 -0.47288 -0.46020 -0.41572 -0.40740 -0.39194 -0.38907 -0.37843 -0.35197 -0.34442 -0.34264 -0.32976 -0.30392 -0.28010 -0.25526 -0.25246 -0.22603 -0.22202 -0.08933 0.02418 0.03810 0.05201 0.09342 0.10940 0.11457 0.11813 0.12446 0.13293 0.15077 0.16530 0.17554 0.17898 0.19399 0.20334 0.21481 0.22935 0.24535 0.25893 0.26271 0.27902 0.28076 0.30623 0.31888 0.34348 0.34782 0.36016 0.36941 0.37398 0.41003 0.42219 0.43070 0.46455 0.46873 0.47740 0.53482 0.57481 0.59864 0.64952 0.71183 0.72875 0.74638 0.78292 0.83083 0.83934 0.84308 0.86283 0.89193 0.90542 0.93374 0.97123 1.00834 1.03153 1.05614 1.06191 1.07685 1.12327 1.16381 1.17285 1.23468 1.30317 1.34805 1.64949 1.66334 1.76101 22.31042 22.46341 22.49890 22.58556 22.61625 22.66388 41.48408 41.51265 41.55285 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 O C C C C C C H H H H H H H H H H -0.268425 -0.449343 -0.252632 -0.058760 -0.248528 -0.700409 0.257261 -0.209926 -0.475845 0.206001 0.251582 0.215707 0.216408 0.215311 0.234488 0.340907 0.251798 0.227531 0.246873 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.268425 -0.108436 -0.252632 0.147242 0.218761 -0.034202 0.257261 0.041872 -0.001441 0.00000 7.25024188e-01 -5.30296448e-01 -8.67994024e-01 1.14126102e+02 8.57000773e-01 6.71808248e+01 -2.91346338e+00 4.68033129e+00 5.09988490e+01 -6.2216 -0.0013 -0.0012 -0.0009 4.2768 5.4793 25.4902 53.2372 104.5560 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 25.4240 53.2129 104.5540 111.3871 206.3561 220.9816 230.5010 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