Gaussian 09 GINC-KIMIK2066 CBGUSER 000102191 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4425.inp" -scrdir="/scratch/" chk=000102191.chk nprocshared=4 mem=3GB #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 000102191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 6 19 7 20 8 21 10 23 11 7 8 12 9 13 10 14 11 15 16 17 18 22 1.4335 0.9726 1.4351 0.9725 1.4286 0.9725 1.4248 0.9726 1.2268 1.5402 1.5392 1.0966 1.5274 1.0957 1.5284 1.095 1.5088 1.0938 1.0959 1.0931 1.0949 1.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 7 8 10 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 7 7 7 11 11 15 4 4 4 8 8 17 5 5 9 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 19 20 21 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 22 22 107.5714 107.3761 107.6705 107.426 106.5094 109.3529 105.023 115.2048 110.0719 110.1258 107.6306 107.1177 107.2832 113.7989 110.7341 109.9782 110.1579 107.3489 105.9612 112.6819 110.153 110.2847 110.3304 111.7116 111.151 107.5613 107.3613 108.556 108.8461 108.6561 107.5881 112.0634 111.165 108.3933 123.3533 120.9145 115.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 19 19 19 20 20 20 21 21 21 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 7 7 15 15 16 16 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 8 12 6 9 13 6 10 14 8 17 18 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 11 15 16 11 15 16 11 15 16 4 17 18 4 17 18 4 17 18 5 22 5 22 5 22 -57.1852 177.7244 59.5694 60.4059 -176.8479 -58.7987 177.1218 -59.8511 57.9966 58.0601 -179.6527 -62.4981 53.1862 -65.3495 170.163 174.6195 56.0838 -68.4036 -60.1505 -178.6862 56.8264 -56.7263 -176.5739 59.8094 -176.6071 63.5453 -60.0713 58.1909 -61.6567 174.7266 55.5873 175.1828 -63.3959 174.4164 -65.9882 55.4331 -60.6911 58.9044 -179.6743 -63.0138 176.7835 55.3154 58.4433 -61.7594 176.7724 -178.0132 61.7841 -59.684 -118.4507 62.2682 119.4725 -59.8086 2.8146 -176.4665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3876 LenP2D= 13615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.34D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00215 0.00383 0.00443 0.00644 0.01034 0.01178 0.01279 0.01604 0.03497 0.03931 0.04091 0.04236 0.04687 0.04996 0.05223 0.05359 0.05863 0.05962 0.06191 0.07812 0.07846 0.07966 0.08712 0.11539 0.13071 0.13406 0.15124 0.15784 0.16154 0.16259 0.16553 0.17551 0.17660 0.18566 0.19617 0.20078 0.21051 0.22428 0.23144 0.25362 0.28755 0.29539 0.30341 0.31261 0.33207 0.33386 0.33794 0.34164 0.34213 0.34323 0.34472 0.34618 0.38540 0.39371 0.41537 0.43155 0.43289 0.51536 0.52784 0.53048 0.54064 0.92056 RFO step: Lambda=-9.75087118D-08. 1 2 3 0.00249606 0.00000266 0.00000000 0.00000185 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.78448 1.87865 2.82000 1.87247 2.78326 1.87818 2.76800 1.87870 2.37155 2.92342 2.90965 2.10198 2.90891 2.09497 2.90342 2.09662 2.87489 2.08624 2.09795 2.08395 2.09498 2.10915 1.86540 1.90984 1.86732 1.84549 1.90756 1.83110 1.91588 2.03893 1.88166 1.88668 1.85937 1.84636 1.91555 1.99370 1.91381 1.93160 1.88994 1.82813 1.91531 1.98519 1.91538 1.92709 1.96829 1.94275 1.87888 1.89703 1.89360 1.88069 1.93040 1.85332 1.93886 1.95087 1.89189 1.89869 2.15880 2.11915 2.00512 -0.81353 -3.01289 1.24683 1.39288 -2.76228 -0.67785 0.75943 2.88347 -1.33097 0.91219 3.03199 -1.18956 0.94077 -1.09104 3.01264 3.01516 0.98336 -1.19615 -1.14089 3.11049 0.93098 -0.94329 -2.96765 1.14707 -3.05841 1.20041 -0.96805 1.10026 -0.92410 -3.09256 1.01331 -3.13235 -1.07492 3.05264 -1.09302 0.96441 -1.06051 1.07701 3.13445 -1.02539 -3.08650 1.10418 1.03492 -1.02620 -3.11870 -3.08613 1.13594 -0.95656 2.36632 -0.79113 0.20335 -2.95409 -1.83716 1.28858 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00004 0.00002 -0.00007 -0.00003 0.00000 -0.00006 -0.00001 -0.00005 0.00000 -0.00004 0.00004 0.00004 0.00003 0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00007 -0.00001 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00012 0.00001 0.00018 0.00004 -0.00006 0.00004 -0.00003 0.00011 -0.00018 -0.00001 0.00002 -0.00003 -0.00004 -0.00001 0.00026 -0.00003 -0.00007 0.00003 -0.00003 -0.00004 -0.00014 -0.00011 -0.00015 0.00004 0.00001 -0.00015 0.00006 -0.00003 0.00000 0.00011 0.00005 0.00017 -0.00012 -0.00007 0.00005 -0.00008 -0.00006 0.00010 -0.00001 0.00002 0.00000 -0.00006 -0.00009 0.00000 0.00013 -0.00015 0.00011 0.00002 0.00003 -0.00002 0.00003 -0.00018 0.00005 0.00008 -0.00014 0.00010 0.00004 0.00023 0.00035 0.00027 -0.00004 0.00000 -0.00006 0.00002 0.00008 0.00006 0.00013 -0.00008 0.00003 -0.00050 -0.00070 -0.00059 -0.00070 -0.00091 -0.00079 -0.00057 -0.00078 -0.00066 -0.00088 -0.00099 -0.00093 -0.00076 -0.00087 -0.00081 -0.00084 -0.00094 -0.00088 -0.00003 -0.00030 -0.00020 0.00010 -0.00017 -0.00007 0.00005 -0.00021 -0.00011 -0.00057 -0.00046 -0.00048 -0.00057 -0.00045 -0.00047 -0.00059 -0.00048 -0.00050 0.00041 0.00022 0.00059 0.00039 0.00059 0.00040 0.00005 0.00006 0.00005 0.00003 0.00011 -0.00003 -0.00001 -0.00008 0.00000 -0.00017 0.00002 0.00000 -0.00015 -0.00002 -0.00013 -0.00001 -0.00010 0.00009 0.00008 0.00004 0.00002 0.00002 0.00004 0.00002 -0.00001 0.00004 0.00000 0.00017 0.00002 -0.00011 -0.00012 0.00005 -0.00010 -0.00002 0.00004 -0.00002 -0.00006 0.00016 -0.00012 0.00006 -0.00003 0.00012 -0.00009 0.00006 0.00017 0.00004 -0.00001 0.00000 -0.00020 -0.00001 0.00002 0.00012 -0.00003 0.00006 -0.00006 -0.00011 0.00005 -0.00002 -0.00003 0.00084 0.00087 0.00071 0.00071 0.00063 0.00082 0.00075 0.00087 0.00095 0.00018 0.00034 0.00026 -0.00123 -0.00113 -0.00127 -0.00108 -0.00098 -0.00113 -0.00119 -0.00109 -0.00123 -0.00118 -0.00124 -0.00133 -0.00124 -0.00130 -0.00139 -0.00104 -0.00110 -0.00120 -0.00056 -0.00040 -0.00040 -0.00070 -0.00055 -0.00054 -0.00068 -0.00052 -0.00052 -0.00047 -0.00068 -0.00053 -0.00051 -0.00072 -0.00057 -0.00049 -0.00070 -0.00056 -0.00111 -0.00096 -0.00127 -0.00113 -0.00115 -0.00101 0.00005 0.00006 0.00017 0.00004 0.00029 0.00001 -0.00007 -0.00004 -0.00002 -0.00006 -0.00016 -0.00002 -0.00014 -0.00005 -0.00018 -0.00002 0.00016 0.00006 0.00001 0.00007 -0.00002 -0.00002 -0.00010 -0.00009 -0.00016 0.00009 0.00001 0.00002 0.00008 -0.00014 -0.00012 0.00016 -0.00005 0.00015 -0.00008 -0.00009 -0.00001 0.00008 -0.00017 0.00016 -0.00004 0.00014 -0.00008 0.00000 0.00008 0.00004 0.00012 -0.00015 -0.00010 0.00001 0.00006 0.00010 0.00000 -0.00012 -0.00001 -0.00003 -0.00009 0.00008 0.00001 0.00107 0.00122 0.00099 0.00067 0.00062 0.00076 0.00078 0.00094 0.00101 0.00031 0.00026 0.00028 -0.00173 -0.00183 -0.00186 -0.00179 -0.00189 -0.00192 -0.00176 -0.00187 -0.00190 -0.00206 -0.00223 -0.00226 -0.00200 -0.00217 -0.00220 -0.00188 -0.00204 -0.00208 -0.00059 -0.00070 -0.00060 -0.00060 -0.00072 -0.00061 -0.00062 -0.00073 -0.00063 -0.00104 -0.00114 -0.00102 -0.00108 -0.00117 -0.00105 -0.00108 -0.00117 -0.00105 -0.00069 -0.00074 -0.00069 -0.00073 -0.00056 -0.00061 2.78452 1.87871 2.82017 1.87251 2.78355 1.87818 2.76793 1.87866 2.37152 2.92336 2.90949 2.10197 2.90877 2.09492 2.90324 2.09660 2.87504 2.08630 2.09797 2.08402 2.09496 2.10914 1.86530 1.90975 1.86716 1.84557 1.90756 1.83112 1.91597 2.03879 1.88155 1.88684 1.85933 1.84651 1.91547 1.99361 1.91380 1.93168 1.88976 1.82829 1.91526 1.98534 1.91529 1.92708 1.96838 1.94279 1.87900 1.89687 1.89350 1.88070 1.93046 1.85343 1.93886 1.95075 1.89188 1.89866 2.15871 2.11923 2.00513 -0.81245 -3.01167 1.24781 1.39355 -2.76166 -0.67709 0.76021 2.88442 -1.32997 0.91250 3.03225 -1.18927 0.93904 -1.09287 3.01078 3.01338 0.98147 -1.19807 -1.14266 3.10862 0.92908 -0.94535 -2.96988 1.14481 -3.06041 1.19824 -0.97026 1.09838 -0.92614 -3.09464 1.01272 -3.13306 -1.07552 3.05203 -1.09374 0.96380 -1.06113 1.07628 3.13382 -1.02643 -3.08764 1.10317 1.03384 -1.02737 -3.11975 -3.08721 1.13476 -0.95762 2.36562 -0.79187 0.20266 -2.95483 -1.83772 1.28797 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.008476 0.002496 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.487390e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 10 11 6 19 7 20 8 21 10 23 11 7 8 12 9 13 10 14 11 15 16 17 18 22 1.4735 0.9941 1.4923 0.9909 1.4728 0.9939 1.4648 0.9942 1.255 1.547 1.5397 1.1123 1.5393 1.1086 1.5364 1.1095 1.5213 1.104 1.1102 1.1028 1.1086 1.1161 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 6 7 8 10 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 7 7 7 11 11 15 4 4 4 8 8 17 5 5 9 1 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 19 20 21 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 11 15 16 15 16 16 8 17 18 17 18 18 9 22 22 106.8798 109.4256 106.9896 105.7386 109.2949 104.9142 109.7719 116.8221 107.8114 108.0985 106.5343 105.7885 109.753 114.2306 109.6531 110.6727 108.2854 104.7441 109.7389 113.7432 109.743 110.4139 112.7749 111.3115 107.652 108.6916 108.4952 107.7555 110.6038 106.1876 111.0884 111.7764 108.3976 108.7872 123.6902 121.4186 114.8849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 19 19 19 20 20 20 21 21 21 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 7 7 15 15 16 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 6 7 7 7 8 8 8 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 8 12 6 9 13 6 10 14 8 17 18 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 11 15 16 11 15 16 11 15 16 4 17 18 4 17 18 4 17 18 5 22 5 22 5 -46.6118 -172.6261 71.438 79.806 -158.267 -38.8381 43.5123 165.2108 -76.2591 52.2649 173.7202 -68.1567 53.9021 -62.5117 172.6116 172.7561 56.3423 -68.5344 -65.3683 178.2179 53.3412 -54.0465 -170.0337 65.7224 -175.2343 68.7785 -55.4654 63.0402 -52.947 -177.1909 58.0584 -179.4705 -61.5884 174.9033 -62.6257 55.2565 -60.7627 61.7084 179.5905 -58.7503 -176.8437 63.265 59.2965 -58.7969 -178.6882 -176.8223 65.0843 -54.807 135.5799 -45.3285 11.6513 -169.257 -105.2616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.679899 0.000000 2.814331 4.830171 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-0.09393 0.22650 -0.00090 -1.03384 -0.97171 -0.91086 -0.61867 -0.43079 0.09310 -0.54536 -0.02242 -0.17003 0.81167 0.60480 -0.06850 -0.20362 0.28066 0.11237 0.14433 0.18332 0.09549 -0.05633 -0.09295 0.13564 0.13427 0.04115 0.04557 -0.07405 -0.01606 0.01607 0.01996 0.03063 0.00027 0.00129 -0.03225 0.02051 -0.00745 -0.01045 0.00232 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13227 0.85951 0.94105 0.91019 1.25649 1.02830 1.18307 0.42198 0.27742 0.39801 1.13231 0.85945 0.94394 0.91739 1.17874 1.23530 1.04507 0.43333 0.43356 0.24671 1.13229 0.85948 0.94310 0.91264 1.05887 1.19969 1.20459 0.27934 0.43120 0.38871 1.13226 0.85958 0.94207 0.89034 1.12556 1.24456 1.10133 0.32143 0.43143 0.36464 1.13254 0.85915 0.98221 0.84436 1.15951 1.20945 1.00485 0.25355 0.36457 0.34546 1.17439 0.81402 0.74371 0.55702 0.89938 0.75952 0.91389 0.02754 0.04085 0.18763 1.17439 0.81411 0.74375 0.54390 0.85237 0.86927 0.84982 0.03390 0.11746 0.11806 1.17436 0.81406 0.74550 0.54365 0.79610 0.84384 0.94083 0.03049 0.06519 0.25587 1.17419 0.81412 0.73191 0.61491 0.88318 0.94582 0.89041 0.08897 0.21654 0.11917 1.17434 0.81422 0.74523 0.59123 0.91249 0.92268 0.78584 0.25077 0.11348 0.08123 1.17464 0.81393 0.80101 0.43826 0.88604 0.88549 0.71051 0.05393 0.13033 0.15730 0.52006 0.23162 0.52394 0.25213 0.52291 0.24330 0.51263 0.26792 0.50563 0.22413 0.52080 0.25851 0.52256 0.27013 0.49142 0.15756 0.49681 0.15164 0.49861 0.15698 0.51928 0.32328 0.49062 0.15765 4.0776 2.7592 -0.0147 4.9234 -81.2918 -68.6537 -59.5412 0.4021 -7.6242 -9.1596 -11.4629 1.1752 10.2877 0.4021 -7.6242 -9.1596 116.5162 -3.9647 4.2787 -26.6203 8.7449 -14.9008 1.9555 -10.0903 6.0885 -14.2464 -2085.9189 -459.2254 -268.7436 6.5224 -88.8464 -4.2052 -24.6707 -24.8932 -16.5159 -424.6732 -345.3614 -132.4253 -22.5369 -6.3527 -11.9203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.771447 0.000000 2.704495 4.858724 0.000000 4.241288 4.898446 2.787719 0.000000 5.462753 4.120972 6.754776 6.738385 0.000000 1.473481 2.436006 2.441928 3.005256 4.956358 0.000000 2.463900 1.492281 3.872851 3.835173 3.624464 1.547008 0.000000 2.389500 3.865821 1.472839 2.467802 5.355724 1.539719 2.629363 0.000000 3.034480 2.417945 4.468017 4.889122 2.451012 2.591800 1.539328 3.158732 0.000000 3.793286 4.605574 2.383628 1.464764 5.703644 2.576110 3.261470 1.536424 3.914980 0.000000 4.386417 2.884598 5.963803 6.039339 1.254968 3.941418 2.548931 4.608857 1.521324 5.133753 0.000000 2.125386 2.692628 2.691288 2.592158 5.760672 1.112321 2.164071 2.161499 3.522633 2.751958 4.710516 0.000000 3.419983 2.138726 4.280634 3.474693 3.698482 2.185374 1.108609 2.960459 2.191676 3.035191 2.823239 2.449350 0.000000 2.675140 4.160569 2.122258 3.428702 4.846569 2.180782 2.861341 1.109482 2.801998 2.186481 4.255416 3.085722 3.313935 0.000000 3.480291 3.402943 4.240106 4.667045 2.579994 2.889065 2.196266 2.879996 1.103991 3.458068 2.147024 3.870672 2.561314 2.267243 0.000000 2.635501 2.634987 4.464934 5.458167 3.062782 2.777190 2.153713 3.397794 1.110190 4.490311 2.149071 3.788822 3.087143 2.931259 1.788533 0.000000 4.208540 4.369389 3.372616 2.064535 4.958472 2.849801 2.971837 2.198607 3.527186 1.102781 4.506382 3.092799 2.455339 2.583294 3.039623 4.328598 0.000000 4.544337 5.627441 2.626800 2.131460 6.271549 3.512666 4.233372 2.159812 4.635762 1.108617 5.856849 3.769681 4.041575 2.468780 3.970272 5.149922 1.797948 0.000000 0.994140 2.245510 3.649357 4.872676 5.430271 2.002534 2.509298 3.253442 3.140691 4.543518 4.254427 2.437112 3.515525 3.536541 3.854210 2.674518 4.816691 5.391144 0.000000 3.294695 0.990868 5.137868 4.766792 4.827710 2.774731 2.047504 4.234131 3.264882 4.763337 3.644105 2.622985 2.295119 4.733276 4.160325 3.597412 4.525073 5.847478 2.765172 0.000000 2.159628 4.691662 0.993888 3.595780 6.874771 2.463999 3.940103 2.003129 4.486407 3.237762 5.992768 2.779158 4.564107 2.468469 4.429967 4.254341 4.127022 3.575838 3.082337 5.031890 0.000000 4.583874 2.513558 6.488212 6.472876 2.069052 4.237566 2.776851 5.201075 2.233639 5.767249 1.116116 4.842996 3.065703 5.013592 3.114048 2.651471 5.165590 6.607841 4.213110 3.175953 6.426830 0.000000 4.137411 5.277950 2.301415 0.994167 7.399679 3.166905 4.309918 2.544713 5.358739 1.980882 6.634471 2.698031 4.162477 3.557456 5.162103 5.757106 2.867252 2.408336 4.834929 5.165411 3.082085 7.052101 0.000000 1.5681416 0.5678143 0.5100207 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3861 LenP2D= 13537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.30D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.887656126328 -610.975813957217 -0.088157830889 -611.099089768993 -0.123275811775 -610.632134520849 0.466955248144 -611.104363828464 -0.472229307616 -611.155183999682 -0.050820171217 -611.155518849412 -0.000334849731 -611.155611918404 -0.000093068991 -611.155614590386 -0.000002671982 -611.155715651443 -0.000101061057 -611.155715878297 -0.000000226854 -611.155715800177 0.000000078120 -611.155715924707 -0.000000124530 -611.155715930573 -0.000000005865 -611.155715930706 -0.000000000134 -611.155715930716 -0.000000000009 -611.155715931 16 6.092321813474e+02 -2.791979273787e+03 8.930343779334e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.60425230e+00 1.08555626e+00 -5.77008812e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010427577 -0.014079988 -0.030210752 -0.020469452 -0.015315901 0.000977725 0.017901939 -0.026392833 0.017132917 -0.002336800 0.014593223 0.029147290 -0.034177665 -0.013849467 -0.007330486 0.005539632 -0.002358045 -0.005192600 0.012910004 0.020827366 -0.008809300 -0.018148291 0.007863675 -0.006036052 -0.006281135 -0.005004925 0.000286396 -0.008803598 0.000286682 -0.003768551 0.020591798 0.006256316 0.002743714 0.007583884 0.011963965 0.011135058 0.005231657 0.011434551 0.000964197 -0.013693698 0.003633282 -0.005406102 0.007448143 0.005827647 -0.003144647 0.003024007 -0.005554467 -0.001355343 -0.003447298 0.004818080 0.004016822 0.000972374 0.004298799 -0.015338536 -0.012706685 -0.007478758 0.008665694 0.004263201 -0.002401291 0.019240123 0.010593737 0.003256357 -0.014049462 0.001826979 0.010485956 0.006818065 0.011749691 -0.013110223 -0.000486168 0.034177665 0.012098567 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.188121047055 -611.188134279654 -0.000013232598 -611.188133154063 0.000001125591 -611.188134909706 -0.000001755643 -611.188134931084 -0.000000021378 -611.188134943925 -0.000000012841 -611.188134944365 -0.000000000440 -611.188134944378 -0.000000000014 -611.188134944377 0.000000000002 -611.188134944 9 6.084580210947e+02 -2.768260088756e+03 8.816397670140e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800927 -18.783579 -18.774050 -18.771198 -18.762196 -9.995110 -9.990438 -9.973930 -9.969312 -9.955397 -9.924303 -0.974865 -0.964268 -0.955056 -0.937731 -0.920909 -0.746925 -0.703185 -0.648613 -0.593798 -0.544894 -0.531955 -0.503454 -0.489452 -0.464570 -0.454433 -0.439123 -0.423767 -0.397504 -0.388118 -0.377408 -0.376959 -0.367670 -0.347735 -0.337124 -0.319143 -0.312995 -0.306024 -0.285132 -0.270649 -0.248205 -0.235483 -0.223149 -0.209173 -0.085444 -0.002098 0.028813 0.043219 0.056729 0.078890 0.086977 0.098545 0.100781 0.111758 0.121123 0.129643 0.138071 0.146149 0.160326 0.167734 0.172078 0.188974 0.195915 0.205609 0.213687 0.233279 0.266906 0.277484 0.306001 0.312221 0.316910 0.336131 0.342513 0.369252 0.375546 0.381796 0.383622 0.397421 0.418003 0.424919 0.460117 0.472507 0.491889 0.528865 0.543500 0.615346 0.627806 0.638866 0.656611 0.692340 0.714598 0.730243 0.747278 0.763488 0.778321 0.803822 0.812526 0.828648 0.847777 0.858152 0.879376 0.916900 0.930931 0.936297 0.964400 0.965748 0.993106 1.021076 1.071365 1.087580 1.118317 1.122911 1.145984 1.161411 1.202072 1.276137 1.294549 1.367367 1.609561 1.639312 1.651930 1.707023 1.727570 22.372992 22.456196 22.519343 22.602068 22.606658 22.624338 41.458066 41.477717 41.497863 41.507450 41.511244 29.118699 29.118339 29.117494 29.118481 29.119017 15.956499 15.960090 15.958304 15.958734 15.958805 15.954486 2.377651 2.676245 2.485457 2.595943 2.682957 1.656972 1.694144 1.687189 1.709672 1.651341 1.463807 1.482104 1.305291 1.477281 1.523922 1.646126 1.578166 1.463349 1.579438 1.599552 1.606887 1.638280 1.693677 1.966618 2.096525 2.039917 2.149924 2.079098 2.288429 2.207800 2.232861 2.279513 2.273927 2.013210 1.754910 1.745983 1.646842 1.775509 1.280107 1.558218 1.710322 1.235783 1.648240 1.772939 1.626682 1.405245 1.547623 1.640388 1.665937 1.603944 1.404989 1.721607 1.634066 1.869445 2.089618 1.851283 1.642249 1.592731 1.381274 1.999646 1.934844 1.458837 1.917190 2.040058 1.729370 1.768503 2.354666 2.124723 2.340171 2.154237 1.993635 3.089357 2.237669 2.234453 2.574586 2.350080 2.452965 2.413039 2.539328 2.544632 2.772730 2.567894 2.690491 2.822487 2.754971 2.705884 2.833187 2.891393 3.049474 2.812026 2.985974 3.045365 2.849831 2.865339 2.843304 2.704090 2.948096 2.751541 2.775199 2.583235 2.662539 2.877425 2.936355 2.714400 2.941062 2.885510 3.107932 4.936859 4.844765 4.792126 4.895591 4.913472 57.416875 57.409002 57.402150 57.392360 57.384746 57.377865 105.851011 105.852000 105.847129 105.846475 105.847922 6.084580210947D+02 PT2650.400S 2017-07-27T05:11:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.408295 -0.425808 -0.409903 -0.413196 -0.155654 -0.117951 -0.117024 -0.209884 -0.479218 -0.391516 -0.051440 0.248319 0.223928 0.233788 0.219447 0.270235 0.220690 0.207311 0.351025 0.351552 0.344419 0.157440 0.351736 0.00000 -9.99511 -9.99044 -9.97393 -9.96931 -9.95540 -9.92430 -0.97486 -0.96427 -0.95506 -0.93773 -0.92091 -0.74692 -0.70318 -0.64861 -0.59380 -0.54489 -0.53195 -0.50345 -0.48945 -0.46457 -0.45443 -0.43912 -0.42377 -0.39750 -0.38812 -0.37741 -0.37696 -0.36767 -0.34773 -0.33712 -0.31914 -0.31299 -0.30602 -0.28513 -0.27065 -0.24820 -0.23548 -0.22315 -0.20917 -0.08544 -0.00210 0.02881 0.04322 0.05673 0.07889 0.08698 0.09855 0.10078 0.11176 0.12112 0.12964 0.13807 0.14615 0.16033 0.16773 0.17208 0.18897 0.19591 0.20561 0.21369 0.23328 0.26691 0.27748 0.30600 0.31222 0.31691 0.33613 0.34251 0.36925 0.37555 0.38180 0.38362 0.39742 0.41800 0.42492 0.46012 0.47251 0.49189 0.52886 0.54350 0.61535 0.62781 0.63887 0.65661 0.69234 0.71460 0.73024 0.74728 0.76349 0.77832 0.80382 0.81253 0.82865 0.84778 0.85815 0.87938 0.91690 0.93093 0.93630 0.96440 0.96575 0.99311 1.02108 1.07137 1.08758 1.11832 1.12291 1.14598 1.16141 1.20207 1.27614 1.29455 1.36737 1.60956 1.63931 1.65193 1.70702 1.72757 22.37299 22.45620 22.51934 22.60207 22.60666 22.62434 41.45807 41.47772 41.49786 41.50745 41.51124 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80093 -18.78358 -18.77405 -18.77120 -18.76220 -9.99511 -9.99044 -9.97393 -9.96931 -9.95540 -9.92430 -0.97486 -0.96427 -0.95506 -0.93773 -0.92091 -0.74692 -0.70318 -0.64861 -0.59380 -0.54489 -0.53195 -0.50345 -0.48945 -0.46457 -0.45443 -0.43912 -0.42377 -0.39750 -0.38812 -0.37741 -0.37696 -0.36767 -0.34773 -0.33712 -0.31914 -0.31299 -0.30602 -0.28513 -0.27065 -0.24820 -0.23548 -0.22315 -0.20917 -0.08544 -0.00210 0.02881 0.04322 0.05673 0.07889 0.08698 0.09855 0.10078 0.11176 0.12112 0.12964 0.13807 0.14615 0.16033 0.16773 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5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13232 0.85952 0.93835 0.92892 1.22757 1.01110 1.20620 0.44348 0.29345 0.44367 1.13237 0.85947 0.94250 0.93059 1.24062 1.19160 0.99899 0.49273 0.44362 0.23598 1.13233 0.85951 0.94074 0.92269 1.08536 1.01672 1.34003 0.39844 0.25194 0.53111 1.13235 0.85951 0.94658 0.90571 1.11765 1.21806 1.10177 0.33728 0.42901 0.39226 1.13258 0.85912 0.98265 0.85599 1.22997 0.99988 1.12431 0.37736 0.27807 0.34567 1.17445 0.81402 0.74257 0.55728 0.90412 0.72659 0.91723 0.07410 0.02044 0.14990 1.17448 0.81409 0.74185 0.58315 0.85608 0.84753 0.82781 0.03707 0.15410 0.13222 1.17444 0.81407 0.74543 0.54961 0.78292 0.84955 0.91888 0.06259 0.03672 0.20009 1.17422 0.81416 0.72974 0.62348 0.86816 0.94444 0.88877 0.07502 0.19841 0.11948 1.17439 0.81423 0.74251 0.61216 0.87758 0.90758 0.80772 0.17969 0.11170 0.11075 1.17470 0.81396 0.80066 0.47319 0.87258 0.75290 0.82889 0.11453 0.09905 0.14725 0.51182 0.24827 0.51544 0.23946 0.51530 0.26002 0.50760 0.25436 0.49858 0.25679 0.51619 0.27691 0.51288 0.26286 0.47314 0.15784 0.48446 0.15620 0.47297 0.15097 0.50822 0.28687 0.47806 0.16177 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.484569 -0.468480 -0.478867 -0.440185 -0.185597 -0.080698 -0.168398 -0.134298 -0.435888 -0.338308 -0.077724 0.239916 0.245092 0.224687 0.238041 0.244631 0.206902 0.224265 0.369013 0.359336 0.376054 0.204912 0.360164 0.00000 2.62732091e-01 -8.80490401e-01 7.95864558e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6678 -2.2380 2.0229 3.0898 -85.0105 -69.9985 -63.0178 4.0793 -5.8307 -2.4161 -12.3349 2.6771 9.6578 4.0793 -5.8307 -2.4161 13.4966 -52.0772 27.8039 1.7761 -55.4727 20.3332 -15.1817 -20.5700 2.7526 -21.8894 -2088.0199 -548.4031 -289.4445 114.1401 -44.1506 30.6048 21.5297 -19.7425 12.7249 -487.9259 -408.3976 -154.1651 25.1250 -44.7025 6.7181 0 -611.1881349 3.135E-9 3.152E-5 -9.1706753,1.9903344,7.180341,3.0328594,-4.3350133,-1.7963374 C01 [X(C6H12O5)] 0.2627321 -0.8804904 0.7958646 @ 0.000015329 -0.000001759 -0.000010416 -0.000012820 -0.000022966 -0.000019563 0.000023736 -0.000039796 -0.000001132 0.000017062 -0.000032610 -0.000037549 -0.000011043 0.000024673 -0.000008495 0.000007531 -0.000016800 -0.000011087 0.000021063 0.000008957 -0.000069244 -0.000034805 0.000053221 -0.000004855 0.000031814 0.000052874 0.000172225 -0.000001986 -0.000060582 0.000041099 0.000030688 -0.000020605 -0.000045413 -0.000011686 0.000010355 0.000011133 0.000018155 -0.000014457 0.000009921 -0.000011387 0.000006926 0.000002803 0.000009770 0.000025183 -0.000038601 -0.000020616 -0.000026743 -0.000025497 -0.000020873 0.000022576 -0.000018260 0.000009185 -0.000001010 -0.000002084 -0.000019228 0.000002922 0.000015194 0.000000318 0.000005854 0.000021857 -0.000012789 0.000009684 0.000007522 0.000003791 -0.000001213 0.000002271 -0.000031210 0.000015318 0.000008169 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000102191 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24249.inp" -scrdir="/scratch/" chk=000102191-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 000102191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 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 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| 0.000187 0.000055 0.029883 0.011125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.445570e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.9741600167 134 312 134 44 44 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 23 23 23 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 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.771447 0.000000 2.704495 4.858723 0.000000 4.241288 4.898446 2.787719 0.000000 5.462753 4.120972 6.754776 6.738385 0.000000 1.473481 2.436006 2.441927 3.005256 4.956358 0.000000 2.463901 1.492281 3.872851 3.835173 3.624464 1.547008 0.000000 2.389500 3.865821 1.472838 2.467802 5.355724 1.539720 2.629363 0.000000 3.034481 2.417945 4.468017 4.889123 2.451011 2.591801 1.539328 3.158733 0.000000 3.793286 4.605574 2.383629 1.464764 5.703644 2.576111 3.261471 1.536424 3.914981 0.000000 4.386417 2.884598 5.963803 6.039340 1.254968 3.941419 2.548931 4.608858 1.521324 5.133753 0.000000 2.125386 2.692628 2.691288 2.592157 5.760672 1.112321 2.164071 2.161499 3.522634 2.751958 4.710516 0.000000 3.419984 2.138726 4.280635 3.474694 3.698482 2.185375 1.108610 2.960460 2.191677 3.035192 2.823239 2.449350 0.000000 2.675140 4.160568 2.122258 3.428702 4.846569 2.180782 2.861341 1.109481 2.801998 2.186480 4.255416 3.085722 3.313935 0.000000 3.480291 3.402942 4.240105 4.667045 2.579993 2.889065 2.196265 2.879996 1.103991 3.458067 2.147025 3.870672 2.561314 2.267243 0.000000 2.635501 2.634987 4.464934 5.458167 3.062782 2.777190 2.153712 3.397795 1.110190 4.490311 2.149071 3.788823 3.087143 2.931260 1.788532 0.000000 4.208540 4.369389 3.372615 2.064534 4.958472 2.849801 2.971837 2.198607 3.527186 1.102781 4.506383 3.092799 2.455340 2.583294 3.039623 4.328599 0.000000 4.544338 5.627441 2.626800 2.131460 6.271549 3.512667 4.233373 2.159812 4.635763 1.108617 5.856849 3.769681 4.041575 2.468780 3.970272 5.149922 1.797948 0.000000 0.994140 2.245511 3.649357 4.872676 5.430271 2.002534 2.509298 3.253442 3.140692 4.543519 4.254428 2.437113 3.515526 3.536541 3.854210 2.674518 4.816692 5.391145 0.000000 3.294696 0.990868 5.137868 4.766792 4.827709 2.774731 2.047504 4.234131 3.264882 4.763337 3.644104 2.622986 2.295119 4.733276 4.160324 3.597412 4.525073 5.847478 2.765173 0.000000 2.159628 4.691661 0.993888 3.595780 6.874770 2.463998 3.940103 2.003129 4.486407 3.237763 5.992768 2.779157 4.564107 2.468470 4.429967 4.254341 4.127021 3.575838 3.082336 5.031890 0.000000 4.583874 2.513558 6.488211 6.472876 2.069053 4.237566 2.776851 5.201075 2.233639 5.767249 1.116115 4.842996 3.065703 5.013592 3.114048 2.651471 5.165590 6.607841 4.213110 3.175952 6.426829 0.000000 4.137411 5.277949 2.301414 0.994167 7.399678 3.166904 4.309918 2.544712 5.358739 1.980883 6.634471 2.698030 4.162477 3.557456 5.162103 5.757106 2.867252 2.408337 4.834929 5.165411 3.082085 7.052101 0.000000 C6H12O5 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 0 0 0 152.06119999999999 AuxInfo=1/0/N:9,11,10,7,8,6,5,4,2,3,1/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s7;s4s8;s5s9;s6;s7;s8;s9;s9;s10;s10;s1;s2;s3;s11;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5681416 0.5678143 0.5100207 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= 4095 NPrTT= 20770 LenC2= 3861 LenP2D= 13537. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.30D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 131 131 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.948052216288 -611.026435731189 -0.078383514901 -611.127409590623 -0.100973859434 -610.581945553263 0.545464037360 -611.126609097033 -0.544663543769 -611.187759604380 -0.061150507347 -611.188046297988 -0.000286693608 -611.188181391644 -0.000135093655 -611.188185811335 -0.000004419691 -611.188127761280 0.000058050055 -611.188127792548 -0.000000031268 -611.188127859949 -0.000000067401 -611.188127902311 -0.000000042362 -611.188127916257 -0.000000013946 -611.188127916541 -0.000000000284 -611.188127916548 -0.000000000007 -611.188127916552 -0.000000000003 -611.188127917 17 6.084580369996e+02 -2.768260102615e+03 8.816397776820e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 8.88D+01 2.77D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.94D+01 1.12D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 3.82D-02 2.27D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.44D-05 3.64D-04. 38 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 1.01D-09 2.83D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 9.20D-14 3.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.394 -5.254 79.776 0.919 3.479 69.951 136.506 -16.388 137.170 -0.229 7.012 116.864 (Enter /mnt/data/applications/G09/g09/l716.exe) PT692.400S 2017-07-27T05:14:27.000+02:00 -18.80093 -18.78357 -18.77405 -18.77121 -18.76220 -9.99511 -9.99043 -9.97392 -9.96932 -9.95540 -9.92430 -0.97486 -0.96427 -0.95506 -0.93773 -0.92091 -0.74692 -0.70318 -0.64861 -0.59380 -0.54489 -0.53195 -0.50345 -0.48945 -0.46457 -0.45443 -0.43912 -0.42377 -0.39750 -0.38811 -0.37741 -0.37696 -0.36767 -0.34773 -0.33712 -0.31914 -0.31299 -0.30603 -0.28514 -0.27065 -0.24820 -0.23549 -0.22315 -0.20917 -0.08544 -0.00210 0.02881 0.04323 0.05671 0.07889 0.08697 0.09854 0.10078 0.11176 0.12112 0.12964 0.13807 0.14614 0.16033 0.16774 0.17208 0.18898 0.19592 0.20561 0.21369 0.23328 0.26691 0.27749 0.30600 0.31223 0.31691 0.33614 0.34251 0.36924 0.37555 0.38180 0.38364 0.39741 0.41800 0.42491 0.46008 0.47253 0.49189 0.52886 0.54352 0.61535 0.62781 0.63887 0.65662 0.69234 0.71460 0.73023 0.74730 0.76351 0.77832 0.80382 0.81253 0.82865 0.84778 0.85815 0.87937 0.91690 0.93093 0.93629 0.96440 0.96575 0.99311 1.02108 1.07137 1.08759 1.11833 1.12291 1.14598 1.16141 1.20207 1.27615 1.29456 1.36736 1.60956 1.63929 1.65192 1.70702 1.72757 22.37299 22.45619 22.51934 22.60207 22.60666 22.62435 41.45807 41.47771 41.49787 41.50745 41.51124 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 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.484593 -0.468543 -0.478856 -0.440207 -0.185599 -0.080477 -0.168310 -0.134667 -0.435850 -0.338188 -0.077711 0.239862 0.245086 0.224805 0.238033 0.244596 0.206901 0.224266 0.368997 0.359346 0.376051 0.204880 0.360176 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.115596 -0.109197 -0.102805 -0.080031 -0.185599 0.159385 0.076776 0.090139 0.046779 0.092979 0.127169 0.00000 -3.08089700e-01 1.03461382e+00 5.58916029e-01 9.33937567e+01 -5.25447591e+00 7.97760638e+01 9.19214530e-01 3.47945904e+00 6.99507361e+01 -11.5056 0.0004 0.0009 0.0009 8.6433 10.2727 34.1129 59.2229 74.5057 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 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|A|A|A|A|A|A|A|A|A 33.5708 59.2157 74.3213 81.1501 124.4004 140.6552 185.4182 228.4239 268.5495 283.0421 300.5966 315.4102 389.6977 442.7575 469.6254 506.3755 515.1172 529.5302 530.4150 621.1043 699.9446 787.3376 834.4577 868.1509 886.4852 938.2081 975.5880 999.0598 1042.0934 1046.1794 1065.3637 1078.0936 1093.3058 1159.4004 1172.5105 1195.3827 1230.6684 1255.3362 1269.3731 1305.3845 1307.3377 1326.1170 1333.8585 1371.2841 1376.5497 1382.3885 1384.8883 1404.0315 1425.7576 1469.5010 1639.9719 2929.3876 2961.0883 2980.3755 2982.4728 2996.3289 3004.4340 3074.1598 3079.7844 3518.4037 3523.7157 3526.0939 3568.2807 7.1211 3.3761 3.7000 4.1624 5.1066 4.4332 3.9943 4.7203 4.0548 4.5053 1.2277 2.5683 3.1077 4.0756 2.9379 1.7438 1.3564 1.2159 1.1701 3.7925 4.2141 1.7129 3.7172 3.0752 2.4370 2.5750 3.3125 3.2318 2.2627 2.8146 1.8049 3.0898 2.4045 1.1864 1.3099 1.1908 1.2594 1.2097 1.2262 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