Gaussian 09 GINC-KIMIK2124 CBGUSER 000083354 EM64L-G09RevD.01 15-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 168.10519999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,12,6,4,5,13,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5;s6s8;s4;s6;s1;s2s3s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30656.inp" -scrdir="/scratch/" chk=000083354.chk nprocshared=8 mem=31GB #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 000083354 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 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 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 5 12 13 25 13 5 7 10 8 7 9 11 14 9 15 16 17 18 19 20 21 22 13 23 24 1.3624 1.4262 1.3569 0.9809 1.2219 1.3948 1.3949 1.4929 1.3948 1.3949 1.3949 1.4912 1.0875 1.3949 1.0866 1.0869 1.095 1.0951 1.0952 1.0953 1.0954 1.0945 1.5036 1.0949 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 5 13 5 5 7 1 1 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 4 17 17 18 6 6 6 20 20 21 1 1 1 13 13 23 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 25 7 10 10 4 8 8 9 11 11 6 14 14 9 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 24 23 24 24 3 12 12 117.0244 111.9095 119.9989 120.7161 119.2849 120.7439 119.2562 119.9998 119.989 120.0185 119.9925 120.0059 120.2579 119.7362 120.0012 120.8455 119.1509 120.0051 120.708 119.2865 110.3182 110.2935 111.9906 109.115 107.4999 107.5155 111.0489 111.2678 110.0724 106.9823 108.7588 108.6083 109.7897 108.7663 110.8211 108.7376 108.0344 110.6628 123.9853 110.1995 125.8152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 5 25 25 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 15 15 1 1 23 23 24 24 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 12 5 5 12 12 12 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 13 4 8 13 23 24 3 12 1 8 1 8 6 14 6 14 17 18 19 17 18 19 9 15 9 15 4 14 4 14 8 16 8 16 20 21 22 20 21 22 6 16 6 16 2 3 2 3 2 3 -120.0166 59.9994 150.6733 -90.4568 31.4088 -0.0319 -179.9775 -179.9636 0.0202 -0.0256 179.9583 -0.0091 179.8875 -179.948 -0.0514 -59.9985 60.6136 -179.691 119.94 -119.4479 0.2475 179.9638 0.5237 -0.0202 -179.4603 -0.0021 -179.8992 -179.9294 0.1735 0.0021 179.7959 179.9294 -0.2769 33.4666 152.5201 -87.0297 -146.4606 -27.4072 93.043 0.0091 -179.7876 179.4587 -0.338 178.6001 -1.3443 59.7125 -120.2319 -60.4405 119.6151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4849 LenP2D= 16565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.43D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00067 0.00331 0.00570 0.01589 0.01651 0.01785 0.02153 0.02156 0.02160 0.02162 0.02185 0.02226 0.02282 0.02433 0.03957 0.06596 0.07144 0.07215 0.07253 0.07323 0.07825 0.11017 0.14252 0.15595 0.15902 0.15971 0.16002 0.16008 0.16018 0.16046 0.16069 0.16301 0.16341 0.21510 0.22570 0.23048 0.23453 0.24354 0.24842 0.25086 0.25386 0.26217 0.31444 0.32779 0.33284 0.34026 0.34176 0.34204 0.34222 0.34262 0.34269 0.34427 0.34432 0.34820 0.35185 0.35428 0.35750 0.40550 0.41626 0.42643 0.44695 0.46795 0.46994 0.48080 0.50297 0.51214 0.61011 0.93239 RFO step: Lambda=-2.19599375D-07. 1 2 3 0.00187918 0.00000460 0.00000000 0.00000458 0.00000110 0.00000110 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A38 A39 A40 A41 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 2.67523 2.73623 2.65742 1.88039 2.34589 2.69313 2.66554 2.86200 2.66805 2.68756 2.66903 2.87125 2.07455 2.67480 2.06818 2.07191 2.08839 2.08910 2.08487 2.09068 2.08608 2.09132 2.87573 2.09734 2.09758 2.04082 1.91022 2.05225 2.09592 2.13502 1.99820 2.16944 2.11554 2.05751 2.10620 2.11947 2.14195 2.06306 2.07817 2.08453 2.11997 2.07868 2.11459 2.08928 2.07932 1.94023 1.93967 1.93732 1.84916 1.89818 1.89647 1.94521 1.94519 1.94431 1.87914 1.86831 1.87799 1.88578 1.95376 1.95304 1.89494 1.89436 1.88049 2.15148 1.88586 2.24584 -3.14068 0.00036 3.14092 -1.05662 1.05644 -0.00131 3.13961 3.14122 0.00016 0.00109 -3.13997 0.00015 -3.14139 3.14025 -0.00129 -1.00244 1.05267 -3.11776 2.14068 -2.08739 0.02537 -3.14096 -0.00004 0.00004 3.14096 -0.00065 3.14089 3.13867 -0.00297 0.00086 -3.14079 -3.13845 0.00309 0.99692 3.09679 -1.08859 -2.14702 -0.04715 2.05065 -0.00057 3.14108 -3.14150 0.00015 3.13417 -0.00815 1.01174 -2.13058 -1.02781 2.11305 -0.00012 -0.00004 0.00005 0.00001 -0.00004 0.00002 -0.00007 0.00000 -0.00004 0.00001 -0.00002 0.00000 0.00002 0.00005 0.00001 -0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 0.00000 -0.00007 0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00006 0.00006 0.00004 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00003 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00024 -0.00023 0.00057 -0.00003 -0.00029 -0.00023 0.00009 0.00000 -0.00006 -0.00004 -0.00002 0.00004 -0.00007 0.00006 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00001 -0.00009 0.00009 0.00001 -0.00006 -0.00001 0.00009 0.00004 0.00011 -0.00016 -0.00001 -0.00009 0.00011 0.00005 0.00010 -0.00016 -0.00011 0.00004 0.00007 -0.00010 0.00031 -0.00021 0.00001 0.00007 -0.00008 0.00003 0.00005 -0.00001 0.00014 -0.00014 -0.00007 -0.00005 0.00000 0.00005 -0.00019 0.00017 0.00001 0.00013 0.00000 0.00009 -0.00026 -0.00006 0.00009 -0.00008 -0.00026 0.00034 -0.00068 -0.00031 0.00119 0.00095 0.00112 0.00046 0.00074 0.00016 -0.00020 0.00009 -0.00027 0.00011 -0.00008 0.00019 0.00000 -0.00084 -0.00061 -0.00068 -0.00091 -0.00069 -0.00075 -0.00041 -0.00018 -0.00001 0.00023 0.00019 0.00038 0.00041 0.00061 -0.00041 -0.00019 -0.00065 -0.00043 0.00060 0.00033 0.00039 0.00084 0.00057 0.00062 0.00033 0.00011 0.00010 -0.00012 0.00272 0.00302 0.00280 0.00310 0.00288 0.00317 -0.00011 0.00007 -0.00003 0.00003 0.00008 0.00001 -0.00001 -0.00001 0.00009 -0.00011 0.00012 0.00002 0.00006 -0.00008 0.00003 -0.00003 0.00007 -0.00006 0.00000 0.00004 -0.00008 0.00007 -0.00005 -0.00002 0.00005 0.00000 -0.00022 0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00006 -0.00003 -0.00009 0.00013 0.00006 -0.00009 0.00003 0.00003 -0.00025 0.00022 -0.00001 -0.00009 0.00010 -0.00006 0.00007 -0.00002 -0.00008 -0.00011 0.00020 -0.00008 -0.00018 0.00017 0.00013 -0.00016 0.00012 -0.00004 0.00005 -0.00002 0.00013 -0.00002 -0.00009 0.00002 -0.00001 -0.00001 0.00066 0.00024 -0.00077 -0.00061 -0.00071 -0.00040 -0.00068 -0.00034 0.00007 -0.00044 -0.00003 0.00003 0.00002 0.00014 0.00013 -0.00466 -0.00475 -0.00446 -0.00477 -0.00486 -0.00457 0.00053 0.00026 0.00009 -0.00019 -0.00029 -0.00027 -0.00064 -0.00063 0.00045 0.00000 0.00080 0.00036 0.00175 0.00174 0.00189 0.00139 0.00138 0.00152 -0.00035 0.00009 -0.00008 0.00035 -0.00216 -0.00246 -0.00228 -0.00258 -0.00222 -0.00252 0.00014 -0.00016 0.00054 0.00000 -0.00021 -0.00022 0.00008 -0.00001 0.00003 -0.00015 0.00010 0.00006 0.00000 -0.00001 -0.00002 -0.00004 0.00006 -0.00009 0.00000 0.00005 -0.00008 -0.00002 0.00004 -0.00001 -0.00002 -0.00001 -0.00013 0.00005 0.00011 -0.00017 0.00005 -0.00010 0.00005 0.00002 0.00001 -0.00003 -0.00005 -0.00005 0.00010 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00012 -0.00003 0.00006 -0.00025 0.00013 -0.00012 -0.00018 0.00022 -0.00005 0.00001 0.00014 0.00009 0.00005 0.00007 -0.00014 -0.00008 -0.00001 -0.00007 -0.00027 0.00033 -0.00003 -0.00007 0.00042 0.00034 0.00042 0.00006 0.00005 -0.00017 -0.00013 -0.00035 -0.00031 0.00015 -0.00006 0.00033 0.00012 -0.00550 -0.00536 -0.00514 -0.00568 -0.00555 -0.00533 0.00012 0.00008 0.00007 0.00004 -0.00010 0.00011 -0.00022 -0.00002 0.00003 -0.00019 0.00016 -0.00006 0.00235 0.00207 0.00228 0.00222 0.00195 0.00215 -0.00002 0.00020 0.00001 0.00023 0.00056 0.00056 0.00052 0.00052 0.00065 0.00065 2.67537 2.73607 2.65795 1.88040 2.34567 2.69291 2.66562 2.86198 2.66808 2.68741 2.66913 2.87131 2.07455 2.67479 2.06816 2.07187 2.08845 2.08901 2.08487 2.09072 2.08600 2.09129 2.87577 2.09734 2.09757 2.04082 1.91009 2.05230 2.09603 2.13485 1.99824 2.16935 2.11559 2.05752 2.10622 2.11944 2.14190 2.06301 2.07828 2.08446 2.12004 2.07869 2.11459 2.08926 2.07933 1.94020 1.93979 1.93729 1.84922 1.89794 1.89660 1.94509 1.94500 1.94453 1.87909 1.86832 1.87813 1.88587 1.95381 1.95311 1.89480 1.89427 1.88048 2.15141 1.88559 2.24618 -3.14071 0.00029 3.14134 -1.05628 1.05686 -0.00125 3.13966 3.14104 0.00003 0.00074 -3.14028 0.00030 -3.14145 3.14058 -0.00117 -1.00794 1.04730 -3.12290 2.13500 -2.09294 0.02004 -3.14084 0.00004 0.00011 3.14100 -0.00075 3.14100 3.13845 -0.00299 0.00089 -3.14098 -3.13829 0.00302 0.99927 3.09887 -1.08632 -2.14480 -0.04520 2.05279 -0.00059 3.14128 -3.14149 0.00038 3.13473 -0.00759 1.01227 -2.13005 -1.02716 2.11370 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000026 0.009093 0.001879 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.738985e-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 R23 R24 R25 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 5 12 13 25 13 5 7 10 8 7 9 11 14 9 15 16 17 18 19 20 21 22 13 23 24 1.4157 1.448 1.4062 0.9951 1.2414 1.4251 1.4105 1.5145 1.4119 1.4222 1.4124 1.5194 1.0978 1.4154 1.0944 1.0964 1.1051 1.1055 1.1033 1.1063 1.1039 1.1067 1.5218 1.1099 1.11 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 13 5 5 7 1 1 4 7 7 9 4 4 6 5 5 9 6 6 8 4 4 4 17 17 18 6 6 6 20 20 21 1 1 1 13 13 23 2 2 3 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 12 25 7 10 10 4 8 8 9 11 11 6 14 14 9 15 15 8 16 16 17 18 19 18 19 19 20 21 22 21 22 22 13 23 24 23 24 24 3 12 12 116.9306 109.4477 117.5851 120.0874 122.3274 114.4883 124.3 121.2118 117.8864 120.6766 121.4369 122.7249 118.2045 119.0705 119.4349 121.4656 119.0995 121.1569 119.7071 119.136 111.167 111.1351 111.0001 105.9492 108.758 108.6598 111.4524 111.451 111.4006 107.6668 107.0464 107.6012 108.047 111.9424 111.9008 108.5719 108.5386 107.7442 123.2706 108.052 128.6774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 5 25 25 7 7 10 10 5 5 10 10 5 5 5 7 7 7 1 1 4 4 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 15 15 1 1 23 23 24 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 12 12 12 12 12 5 5 12 12 12 13 13 5 5 5 5 7 7 7 7 10 10 10 10 10 10 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 13 13 13 13 13 4 8 13 23 24 3 12 1 8 1 8 6 14 6 14 17 18 19 17 18 19 9 15 9 15 4 14 4 14 8 16 8 16 20 21 22 20 21 22 6 16 6 16 2 3 2 3 2 -179.9477 0.0206 179.9617 -60.5401 60.5297 -0.0751 179.8862 179.9786 0.0092 0.0623 -179.9071 0.0088 -179.9884 179.9231 -0.0742 -57.4357 60.3134 -178.6344 122.6521 -119.5988 1.4534 -179.9638 -0.0024 0.0025 179.9639 -0.0375 179.9597 179.8325 -0.1703 0.0491 -179.9542 -179.8198 0.1768 57.1194 177.4332 -62.3719 -123.0153 -2.7014 117.4935 -0.0326 179.9707 -179.9949 0.0084 179.5745 -0.467 57.9685 -122.073 -58.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 168.10519999999997 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-0.27195 -0.20123 0.18044 -0.18370 -0.07430 0.03436 -0.05421 0.13125 -0.02584 0.06515 -0.06831 0.06088 -0.01157 0.49383 -0.39203 -0.09236 -0.00806 -0.01231 -0.00027 0.00350 0.00122 0.00009 -0.00057 -0.00083 -0.00136 0.00072 -0.02536 0.00884 -0.00268 0.00045 -0.00016 -0.00009 -0.00077 0.00180 -0.00018 0.00008 0.00008 0.00009 0.00019 0.00010 0.00006 -0.00001 0.00536 -0.00156 0.00893 0.00479 -0.02485 -0.01976 -0.02407 0.02079 0.04419 0.07179 -0.03456 0.02430 -0.01025 -0.04794 -0.02708 0.02384 0.03115 -0.02877 0.01475 0.00198 0.00418 -0.00385 -0.00130 -0.07415 -0.03333 0.02336 0.02354 0.01123 0.00477 0.00048 0.00003 0.01937 0.01971 -0.01073 0.03081 0.00289 -0.03583 0.12791 1.27779 -0.48431 0.20233 -0.29398 -0.08836 0.11325 0.28503 -0.11610 0.18991 -0.01985 -0.45327 0.30971 0.31777 -0.48594 -0.31705 -0.05706 -0.09455 -0.04725 -0.28628 0.20657 -0.02950 0.02103 -0.07422 -0.08807 -0.24284 0.06228 -0.44109 0.09106 -0.11546 0.06873 -0.18437 -0.19751 -0.22595 0.35843 -0.28979 0.17526 0.47029 0.18349 -0.02609 0.21716 0.16844 -0.15018 -0.15256 -0.07884 0.07677 0.02932 0.08630 -0.00999 -0.11096 0.03582 0.07221 0.00066 0.24204 -0.03657 0.09779 0.01870 -0.03590 -0.23194 0.16385 0.94211 0.10369 -0.46015 0.13469 -1.54318 -0.87335 0.15169 -0.25895 -0.58019 -0.13930 0.08521 -0.31932 -0.11042 0.44477 -0.18425 -0.31998 -0.16925 0.30087 -0.23644 -0.05112 0.12525 0.24356 0.26501 -0.25987 -0.48829 0.09566 -0.47846 -0.00852 -0.17423 0.32019 0.16001 -0.00619 0.00221 0.01566 -0.08829 0.02051 0.01384 -0.01168 0.00538 -0.00654 -0.00050 -0.00955 0.00406 0.00545 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 1.13215 0.85956 0.93121 0.89107 1.00047 1.27298 1.21675 0.16502 0.39203 0.39910 1.13227 0.85947 0.95029 0.86635 1.03636 1.22189 1.22359 0.22588 0.43527 0.44991 1.13251 0.85916 0.97952 0.83867 1.27392 1.05687 1.05800 0.41281 0.23420 0.34853 1.17434 0.81389 0.75823 0.35767 0.92663 0.90775 0.77912 -0.11614 -0.10639 0.16627 1.17431 0.81390 0.76770 0.29436 0.77836 0.96536 0.84538 0.00192 -0.03077 0.17268 1.17435 0.81400 0.75954 0.34397 0.90491 0.92318 0.77865 -0.10206 -0.25029 0.16229 1.17434 0.81393 0.74987 0.55021 0.91650 0.92879 0.79674 0.18041 0.22028 0.25716 1.17432 0.81403 0.75157 0.51206 0.92895 0.92539 0.79380 0.07132 0.12544 0.25573 1.17434 0.81403 0.74965 0.53987 0.91659 0.93063 0.79071 0.11711 0.15990 0.23946 1.17414 0.81429 0.72516 0.71532 0.93452 0.88297 0.93757 0.19935 0.16772 0.24371 1.17415 0.81429 0.72555 0.71428 0.89045 0.93817 0.92738 0.15461 0.24841 0.22953 1.17429 0.81415 0.74969 0.60788 0.83951 0.89273 0.91247 0.07343 0.12986 0.15018 1.17457 0.81397 0.81233 0.18253 0.88520 0.83350 0.75276 0.13217 0.10570 0.14448 0.52067 0.22937 0.51919 0.24843 0.52072 0.24169 0.50998 0.23966 0.51207 0.25857 0.51572 0.26928 0.51427 0.26241 0.51459 0.26265 0.51227 0.25106 0.51443 0.23896 0.51047 0.24850 0.47574 0.13432 -0.2299 1.7932 2.0024 2.6978 -63.2398 -73.8366 -79.1731 5.9886 4.7070 -3.8256 8.8434 -1.7534 -7.0900 5.9886 4.7070 -3.8256 71.9447 4.9626 -4.4054 -13.8697 21.3594 28.1152 10.7739 -1.4791 -5.8300 -6.7147 -2681.9247 -660.2648 -186.1410 76.0751 138.2421 -6.0227 -8.4772 9.1148 6.8961 -695.2623 -572.0519 -146.7232 -31.6148 -10.8032 -0.6959 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:11,10,9,8,7,12,6,4,5,13,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5;s6s8;s4;s6;s1;s2s3s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626792 0.000000 2.776228 2.331080 0.000000 2.389084 6.006100 4.949732 0.000000 1.415671 4.803653 4.191866 1.425143 0.000000 4.252942 7.484021 7.026192 2.486215 2.840110 0.000000 3.680622 7.220916 6.336884 1.410543 2.425365 1.422197 0.000000 2.500039 5.136464 5.126902 2.471797 1.411871 2.463124 2.810277 0.000000 3.769752 6.541113 6.486249 2.846016 2.441527 1.412388 2.428270 1.415444 0.000000 2.771288 6.231917 4.641702 1.514503 2.547319 3.881686 2.562834 3.852703 4.360410 0.000000 5.771528 8.962484 8.543227 3.870190 4.359432 1.519399 2.556590 3.862027 2.557719 5.117141 0.000000 1.447950 2.370565 2.493588 3.712731 2.440790 5.130559 4.864948 2.869794 4.284422 4.218019 6.624367 0.000000 2.403661 1.406244 1.241391 4.784259 3.727660 6.532372 6.080462 4.371998 5.780956 4.865869 8.044744 1.521771 0.000000 4.545726 8.152008 7.058091 2.158358 3.417623 2.178311 1.097804 3.908073 3.423342 2.757024 2.752784 5.827683 6.942600 0.000000 2.790911 4.560703 5.037108 3.469888 2.191873 3.443987 3.904558 1.094433 2.169796 4.737958 4.726618 2.570768 4.075010 5.002361 0.000000 4.664357 7.040009 7.284203 3.942384 3.430786 2.175264 3.427896 2.171817 1.096409 5.456717 2.769645 4.935467 6.457004 4.336955 2.481522 0.000000 2.715717 5.891719 4.178297 2.173417 2.849744 4.535832 3.305393 4.192229 4.865669 1.105127 5.809926 4.074546 4.519845 3.548011 4.957228 5.940148 0.000000 2.754956 5.939322 4.224738 2.173302 2.868532 4.522542 3.288324 4.204343 4.864285 1.105502 5.790103 4.114001 4.566383 3.520143 4.975581 5.938539 1.764897 0.000000 3.863424 7.330654 5.669115 2.169910 3.465265 4.090056 2.669241 4.640681 4.874923 1.103266 5.074422 5.311354 5.957978 2.400531 5.614553 5.954021 1.795175 1.794377 0.000000 6.248136 9.528697 8.980116 4.212115 4.871271 2.182226 2.865193 4.523420 3.308137 5.301072 1.106338 7.183938 8.557467 2.781776 5.421368 3.566092 6.135946 5.858228 5.116967 0.000000 6.286520 9.205764 9.054378 4.665031 4.880076 2.180355 3.475388 4.079125 2.666187 6.022502 1.103903 6.942223 8.424939 3.823589 4.747726 2.416403 6.678767 6.649949 6.086620 1.784338 0.000000 6.246771 9.506980 8.982136 4.234530 4.868690 2.181836 2.899152 4.498670 3.276450 5.339295 1.106677 7.168194 8.547223 2.845884 5.385626 3.515068 5.914039 6.157993 5.162655 1.779480 1.783865 0.000000 2.128233 2.596763 3.186988 4.088470 2.764783 5.175118 5.093990 2.846876 4.198466 4.761184 6.610695 1.109866 2.150218 6.098391 2.349117 4.713569 4.504411 4.876788 5.815883 7.314406 6.830350 7.070200 0.000000 2.127823 2.603710 3.181892 4.087275 2.764137 5.174071 5.092657 2.846519 4.197643 4.759197 6.610585 1.109994 2.149880 6.096828 2.349247 4.712779 4.835684 4.533234 5.821481 7.099397 6.818231 7.298151 1.792988 0.000000 4.366049 0.995062 2.420618 6.753118 5.637125 8.381095 8.026979 6.079285 7.490813 6.805585 9.874660 3.251018 1.974704 8.911080 5.544983 8.020806 6.390958 6.439582 7.885612 10.417323 10.156748 10.399155 3.517423 3.521543 0.000000 1.9350934 0.3590758 0.3046223 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4811 LenP2D= 16348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.93D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.838680529777 -612.826374493041 0.012306036736 -613.032698329140 -0.206323836099 -612.815729698289 0.216968630851 -613.113011522324 -0.297281824035 -613.139254459236 -0.026242936912 -613.140710900253 -0.001456441017 -613.140827438444 -0.000116538191 -613.140837428462 -0.000009990018 -613.140902287881 -0.000064859418 -613.140902328217 -0.000000040337 -613.140902490457 -0.000000162240 -613.140902510437 -0.000000019980 -613.140902519252 -0.000000008814 -613.140902520351 -0.000000001099 -613.140902520400 -0.000000000049 -613.140902520407 -0.000000000008 -613.140902520 17 6.111475656666e+02 -2.965126234728e+03 9.747030942113e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.04334037e-02 7.05505531e-01 7.87797275e-01 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 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.029979024 -0.025054622 -0.015766163 0.008711073 0.026064087 0.017531617 0.012139453 -0.032903722 -0.013575101 0.001609689 -0.023286629 0.001919014 -0.022213013 0.016345632 0.004939560 -0.013730329 0.002721605 0.005382573 -0.000210727 0.003572318 -0.002391093 -0.003495892 0.011828277 -0.002029219 0.003574273 0.008281890 -0.002714513 0.003856375 -0.006257006 0.000051949 -0.007272701 0.001739554 0.004732109 -0.001233663 0.007450389 0.000963786 -0.017675967 0.002336525 -0.006629604 -0.001595072 -0.005058265 0.001843813 0.005143324 0.004240204 -0.002182726 -0.004359452 0.004786362 0.000341113 0.007051684 -0.002378067 -0.003037956 0.008436187 -0.002422301 0.000950227 -0.004662192 -0.002695270 0.001843297 -0.003765565 -0.004988771 0.002637463 -0.003274599 0.005437565 -0.000083472 -0.007731591 -0.001324305 -0.004285288 0.003225652 0.011012699 0.002735084 -0.002334285 0.005976217 0.006723126 0.009828313 -0.005424368 0.000100403 0.032903722 0.009960923 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.157890087795 -613.159382287510 -0.001492199714 -613.159377373602 0.000004913907 -613.159382947024 -0.000005573421 -613.159357016671 0.000025930352 -613.159357152123 -0.000000135452 -613.159357174719 -0.000000022596 -613.159357228081 -0.000000053362 -613.159357238303 -0.000000010222 -613.159357238564 -0.000000000262 -613.159357238619 -0.000000000055 -613.159357238624 -0.000000000005 -613.159357239 12 6.102207692933e+02 -2.929921021031e+03 9.576279122989e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 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 V V V V V V V V V V V V V V V V -18.823136 -18.798763 -18.782059 -10.053020 -9.981851 -9.960468 -9.911682 -9.908312 -9.905991 -9.901483 -9.897790 -9.889216 -9.881599 -1.030663 -0.978595 -0.951363 -0.778639 -0.719779 -0.692736 -0.682510 -0.618186 -0.609512 -0.575394 -0.535931 -0.512932 -0.485407 -0.457078 -0.455398 -0.426980 -0.417646 -0.407054 -0.385449 -0.384714 -0.369968 -0.361176 -0.358423 -0.354413 -0.345716 -0.331130 -0.315751 -0.312820 -0.302742 -0.289782 -0.283395 -0.270390 -0.246543 -0.217554 -0.188051 -0.062663 -0.032603 -0.021939 0.019131 0.053305 0.083611 0.095395 0.100472 0.102907 0.119964 0.127003 0.133656 0.148384 0.154286 0.161516 0.171826 0.172830 0.177518 0.183313 0.188187 0.189912 0.210909 0.228786 0.238395 0.243610 0.259028 0.259478 0.268024 0.273626 0.282910 0.287292 0.289195 0.317679 0.330971 0.331625 0.355000 0.369740 0.374037 0.378473 0.385983 0.390938 0.399568 0.409975 0.417716 0.433407 0.438158 0.443369 0.475971 0.483809 0.485150 0.493252 0.534311 0.551202 0.564230 0.601794 0.622152 0.622694 0.635526 0.647179 0.659681 0.712131 0.751742 0.755511 0.768174 0.776432 0.800689 0.849151 0.869614 0.894719 0.903885 0.911643 0.952000 0.958386 0.996589 1.008463 1.022791 1.053719 1.056159 1.069249 1.092410 1.095278 1.115552 1.150469 1.197998 1.215851 1.268369 1.297532 1.318519 1.364854 1.438616 1.563248 1.649677 1.801469 22.298150 22.381084 22.536429 22.562871 22.585906 22.636847 22.647969 22.671696 22.721461 22.798353 41.434569 41.502745 41.559212 29.116362 29.115869 29.117038 15.957018 15.956959 15.955915 15.955002 15.956370 15.954531 15.954979 15.954233 15.956188 15.955995 2.506706 2.536517 2.865472 1.529137 1.622357 1.587721 1.606461 1.472472 1.644686 1.776548 1.573363 1.594213 1.398502 1.673889 1.161825 1.925871 1.807753 1.453805 1.386334 1.538021 1.055848 1.278849 1.009415 2.114805 1.295056 1.350654 1.231101 1.641732 1.494801 2.392442 1.897686 1.563667 2.450279 1.162431 1.603505 2.275842 1.412542 1.590219 1.819146 1.795732 1.359736 1.415308 1.705139 1.121580 1.288230 1.259189 2.482456 1.112384 1.302684 1.027109 1.489179 1.658214 1.660407 0.841739 1.585687 1.114994 1.306086 1.416947 1.191310 1.346888 1.331782 1.808600 1.185581 1.319403 1.449348 1.270270 1.418188 1.693431 1.493590 1.750295 1.933691 2.081079 1.400056 1.887532 2.231436 2.127765 1.792870 1.841577 1.490111 1.807177 1.491570 2.640878 2.599137 2.442647 1.618037 2.814766 1.538719 2.447882 2.386955 2.557639 2.672312 2.739325 2.673248 2.391609 2.338583 2.298211 2.557799 2.647971 2.438429 2.543402 2.661064 2.729882 2.998082 3.124335 3.100191 2.932351 2.866303 2.899929 2.912883 2.926636 2.808461 2.750144 2.623597 2.529455 2.613789 2.697948 2.719268 2.955256 2.722985 2.778803 2.668185 2.605240 2.742632 3.008593 2.976835 4.823283 5.130369 5.397345 57.409438 57.407918 57.405494 57.391508 57.409279 57.398732 57.395192 57.387932 57.394619 57.384017 105.854885 105.843929 105.842224 6.102207692933D+02 PT2033.400S 2017-06-15T07:46:40.000+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 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.260343 -0.401277 -0.194188 0.338625 0.216805 0.491445 -0.588232 -0.352598 -0.432301 -0.794739 -0.816810 -0.344187 0.162800 0.249960 0.232384 0.237591 0.250361 0.229361 0.215000 0.223316 0.222767 0.236670 0.246611 0.241035 0.389948 0.00000 -9.96047 -9.91168 -9.90831 -9.90599 -9.90148 -9.89779 -9.88922 -9.88160 -1.03066 -0.97859 -0.95136 -0.77864 -0.71978 -0.69274 -0.68251 -0.61819 -0.60951 -0.57539 -0.53593 -0.51293 -0.48541 -0.45708 -0.45540 -0.42698 -0.41765 -0.40705 -0.38545 -0.38471 -0.36997 -0.36118 -0.35842 -0.35441 -0.34572 -0.33113 -0.31575 -0.31282 -0.30274 -0.28978 -0.28340 -0.27039 -0.24654 -0.21755 -0.18805 -0.06266 -0.03260 -0.02194 0.01913 0.05330 0.08361 0.09540 0.10047 0.10291 0.11996 0.12700 0.13366 0.14838 0.15429 0.16152 0.17183 0.17283 0.17752 0.18331 0.18819 0.18991 0.21091 0.22879 0.23839 0.24361 0.25903 0.25948 0.26802 0.27363 0.28291 0.28729 0.28920 0.31768 0.33097 0.33163 0.35500 0.36974 0.37404 0.37847 0.38598 0.39094 0.39957 0.40997 0.41772 0.43341 0.43816 0.44337 0.47597 0.48381 0.48515 0.49325 0.53431 0.55120 0.56423 0.60179 0.62215 0.62269 0.63553 0.64718 0.65968 0.71213 0.75174 0.75551 0.76817 0.77643 0.80069 0.84915 0.86961 0.89472 0.90388 0.91164 0.95200 0.95839 0.99659 1.00846 1.02279 1.05372 1.05616 1.06925 1.09241 1.09528 1.11555 1.15047 1.19800 1.21585 1.26837 1.29753 1.31852 1.36485 1.43862 1.56325 1.64968 1.80147 22.29815 22.38108 22.53643 22.56287 22.58591 22.63685 22.64797 22.67170 22.72146 22.79835 41.43457 41.50275 41.55921 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82314 -18.79876 -18.78206 -10.05302 -9.98185 -9.96047 -9.91168 -9.90831 -9.90599 -9.90148 -9.89779 -9.88922 -9.88160 -1.03066 -0.97859 -0.95136 -0.77864 -0.71978 -0.69274 -0.68251 -0.61819 -0.60951 -0.57539 -0.53593 -0.51293 -0.48541 -0.45708 -0.45540 -0.42698 -0.41765 -0.40705 -0.38545 -0.38471 -0.36997 -0.36118 -0.35842 -0.35441 -0.34572 -0.33113 -0.31575 -0.31282 -0.30274 -0.28978 -0.28340 -0.27039 -0.24654 -0.21755 -0.18805 -0.06266 -0.03260 -0.02194 0.01913 0.05330 0.08361 0.09540 0.10047 0.10291 0.11996 0.12700 0.13366 0.14838 0.15429 0.16152 0.17183 0.17283 0.17752 0.18331 0.18819 0.18991 0.21091 0.22879 0.23839 0.24361 0.25903 0.25948 0.26802 0.27363 0.28291 0.28729 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20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 1.13232 0.85934 0.94470 0.90849 0.98306 1.12796 1.32184 0.19730 0.30704 0.47018 1.13237 0.85939 0.95347 0.89070 1.01003 1.16446 1.26956 0.22519 0.40005 0.51965 1.13257 0.85911 0.98302 0.84880 1.28048 1.08176 1.00542 0.40632 0.23025 0.36498 1.17438 0.81395 0.75508 0.39335 0.91780 0.89517 0.77418 -0.12888 -0.12513 0.20884 1.17444 0.81390 0.77081 0.34898 0.74468 0.95943 0.83262 -0.03386 -0.03300 0.20838 1.17440 0.81407 0.75616 0.37796 0.89719 0.91263 0.76880 -0.12153 -0.25224 0.20907 1.17438 0.81398 0.74894 0.57087 0.91605 0.92617 0.77370 0.15173 0.19364 0.25780 1.17431 0.81412 0.74669 0.51710 0.92666 0.91085 0.80306 0.05605 0.09708 0.29241 1.17439 0.81403 0.74919 0.56417 0.90878 0.93049 0.77200 0.12628 0.15620 0.25470 1.17418 0.81431 0.72389 0.72524 0.93261 0.86794 0.93277 0.20715 0.16292 0.24278 1.17420 0.81432 0.72301 0.73162 0.87355 0.93205 0.92386 0.15390 0.25607 0.23051 1.17431 0.81417 0.74526 0.63083 0.81390 0.82682 0.98382 0.06792 0.09560 0.18237 1.17468 0.81391 0.80908 0.23851 0.88666 0.82361 0.71275 0.13427 0.06996 0.17697 0.51643 0.24767 0.51725 0.24340 0.51667 0.25409 0.50614 0.25041 0.50611 0.25145 0.51174 0.27792 0.50849 0.26355 0.51155 0.26639 0.50820 0.26256 0.50565 0.24912 0.50562 0.24917 0.47150 0.13939 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 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.252242 -0.424869 -0.192699 0.321261 0.213616 0.463499 -0.527258 -0.338328 -0.450228 -0.783795 -0.813090 -0.334997 0.159611 0.235898 0.239348 0.229241 0.243451 0.242434 0.210334 0.227964 0.222057 0.229241 0.245227 0.245206 0.389118 0.00000 -9.22296930e-02 8.81834219e-01 1.36104657e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2344 2.2414 0.0346 2.2539 -63.5040 -74.8035 -78.7196 8.7023 -0.0409 0.2874 8.8383 -2.4611 -6.3772 8.7023 -0.0409 0.2874 60.8716 2.1113 -30.1110 -19.5555 35.0721 -8.0584 13.1652 0.5480 -9.0312 0.3164 -2875.6721 -771.5711 -107.4488 118.0755 19.8059 -83.4350 -3.6414 23.1041 -5.3743 -763.2410 -617.5652 -154.6509 0.8835 2.8128 -17.9331 0 -613.1593572 8.665E-9 3.892E-5 6.5710901,-1.8297755,-4.7413146,6.4699732,-0.0304413,0.2136941 C01 [X(C10H12O3)] -0.0922297 0.8818342 0.0136105 @ -0.000091296 0.000072514 0.000011425 0.000023865 0.000047797 0.000019684 0.000001022 0.000051537 -0.000005793 -0.000100764 0.000011283 -0.000024392 0.000129051 -0.000000318 0.000026606 0.000020508 0.000136910 0.000071934 0.000047192 -0.000016539 -0.000036906 0.000045430 -0.000020584 -0.000017536 -0.000041271 -0.000012534 0.000015610 0.000007027 0.000003520 0.000050161 0.000001624 0.000002782 0.000013003 -0.000035269 -0.000035287 0.000027629 -0.000017911 -0.000080474 -0.000013611 0.000002010 -0.000027592 0.000006229 0.000016454 -0.000005235 -0.000002535 0.000000993 -0.000032130 0.000001195 -0.000016796 -0.000018136 -0.000025102 0.000021757 0.000014520 -0.000030280 0.000007643 0.000000058 0.000014161 -0.000013404 -0.000029896 -0.000000673 0.000050156 -0.000055932 -0.000051991 -0.000054093 -0.000028476 -0.000014725 -0.000008060 -0.000000708 -0.000011469 -0.000007292 0.000015731 -0.000016819 0.000011424 0.000007190 -0.000005806 168.10519999999997 AuxInfo=1/0/N:11,10,9,8,7,12,6,4,5,13,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5;s6s8;s4;s6;s1;s2s3s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000083354 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:11,10,9,8,7,12,6,4,5,13,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5;s6s8;s4;s6;s1;s2s3s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27306.inp" -scrdir="/scratch/" chk=000083354-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 000083354 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 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 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 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 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 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| 0.000139 0.000048 0.068972 0.018575 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.556916e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 748.9129531388 154 360 154 48 48 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 25 25 25 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 0 0 168.10519999999997 AuxInfo=1/0/N:11,10,9,8,7,12,6,4,5,13,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5;s6s8;s4;s6;s1;s2s3s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.626792 0.000000 2.776228 2.331080 0.000000 2.389084 6.006099 4.949732 0.000000 1.415671 4.803652 4.191866 1.425143 0.000000 4.252942 7.484021 7.026193 2.486215 2.840110 0.000000 3.680623 7.220916 6.336885 1.410543 2.425366 1.422197 0.000000 2.500038 5.136464 5.126902 2.471797 1.411871 2.463125 2.810277 0.000000 3.769752 6.541112 6.486249 2.846016 2.441527 1.412388 2.428270 1.415444 0.000000 2.771288 6.231917 4.641703 1.514503 2.547319 3.881687 2.562835 3.852703 4.360410 0.000000 5.771528 8.962484 8.543228 3.870190 4.359432 1.519399 2.556590 3.862027 2.557719 5.117141 0.000000 1.447950 2.370565 2.493588 3.712731 2.440789 5.130559 4.864948 2.869793 4.284422 4.218019 6.624367 0.000000 2.403661 1.406244 1.241391 4.784260 3.727660 6.532372 6.080463 4.371999 5.780956 4.865869 8.044745 1.521771 0.000000 4.545727 8.152008 7.058092 2.158358 3.417623 2.178310 1.097803 3.908073 3.423342 2.757024 2.752784 5.827683 6.942601 0.000000 2.790912 4.560703 5.037109 3.469888 2.191873 3.443988 3.904559 1.094433 2.169796 4.737959 4.726618 2.570769 4.075010 5.002361 0.000000 4.664357 7.040008 7.284203 3.942384 3.430786 2.175265 3.427897 2.171817 1.096409 5.456717 2.769646 4.935467 6.457005 4.336955 2.481521 0.000000 2.715717 5.891719 4.178298 2.173418 2.849744 4.535833 3.305394 4.192229 4.865669 1.105127 5.809926 4.074546 4.519845 3.548012 4.957229 5.940148 0.000000 2.754956 5.939322 4.224739 2.173302 2.868532 4.522542 3.288324 4.204343 4.864285 1.105502 5.790102 4.114000 4.566384 3.520144 4.975581 5.938539 1.764897 0.000000 3.863425 7.330654 5.669116 2.169911 3.465265 4.090056 2.669241 4.640681 4.874923 1.103266 5.074421 5.311354 5.957978 2.400531 5.614553 5.954021 1.795175 1.794377 0.000000 6.248136 9.528697 8.980116 4.212114 4.871271 2.182226 2.865192 4.523420 3.308137 5.301072 1.106338 7.183937 8.557468 2.781775 5.421368 3.566092 6.135946 5.858227 5.116966 0.000000 6.286520 9.205764 9.054379 4.665031 4.880076 2.180355 3.475388 4.079125 2.666187 6.022502 1.103904 6.942222 8.424940 3.823588 4.747726 2.416404 6.678767 6.649949 6.086620 1.784338 0.000000 6.246771 9.506980 8.982136 4.234530 4.868690 2.181836 2.899152 4.498670 3.276449 5.339294 1.106677 7.168193 8.547223 2.845883 5.385626 3.515068 5.914039 6.157992 5.162655 1.779481 1.783865 0.000000 2.128233 2.596763 3.186988 4.088469 2.764783 5.175118 5.093991 2.846875 4.198466 4.761184 6.610695 1.109866 2.150218 6.098391 2.349117 4.713569 4.504411 4.876788 5.815883 7.314406 6.830350 7.070199 0.000000 2.127823 2.603709 3.181892 4.087275 2.764137 5.174072 5.092658 2.846519 4.197644 4.759198 6.610585 1.109994 2.149880 6.096828 2.349247 4.712779 4.835684 4.533235 5.821482 7.099397 6.818231 7.298151 1.792987 0.000000 4.366049 0.995063 2.420617 6.753118 5.637125 8.381095 8.026979 6.079285 7.490814 6.805585 9.874660 3.251019 1.974704 8.911081 5.544983 8.020806 6.390958 6.439582 7.885612 10.417323 10.156748 10.399154 3.517423 3.521542 0.000000 C10H12O3 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 0 0 168.10519999999997 AuxInfo=1/0/N:11,10,9,8,7,12,6,4,5,13,2,3,1/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.1/rA:25OOO1C3C3C3C3C3C3CCCC3HHHHHHHHHHHH/rB:;;;s1s4;;s4s6;s5;s6s8;s4;s6;s1;s2s3s12;s7;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.9350932 0.3590758 0.3046223 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= 5253 NPrTT= 26874 LenC2= 4811 LenP2D= 16348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 5.93D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.871200379148 -612.834295603287 0.036904775861 -613.044779594340 -0.210483991053 -612.796579509955 0.248200084385 -613.135670151698 -0.339090641743 -613.157450517427 -0.021780365729 -613.159224492192 -0.001773974765 -613.159340291261 -0.000115799069 -613.159350743893 -0.000010452632 -613.159352504849 -0.000001760956 -613.159329148703 0.000023356146 -613.159329151843 -0.000000003140 -613.159329258348 -0.000000106506 -613.159329289174 -0.000000030826 -613.159329297198 -0.000000008024 -613.159329297801 -0.000000000603 -613.159329297811 -0.000000000009 -613.159329297830 -0.000000000020 -613.159329298 18 6.102208351699e+02 -2.929920967004e+03 9.576278493976e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097399. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.58D+02 1.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 1.02D+02 3.62D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 3.13D-01 5.83D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.71D-04 1.57D-03. 50 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 3.05D-08 3.34D-05. 10 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 4.74D-12 2.51D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 8.26D-16 2.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 362 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.545 3.109 125.907 -0.062 -0.057 61.943 266.866 7.234 261.219 -0.108 -0.167 95.507 (Enter /mnt/data/applications/G09/g09/l716.exe) PT870.400S 2017-06-15T07:50:32.000+02:00 -18.82314 -18.79877 -18.78206 -10.05302 -9.98186 -9.96046 -9.91168 -9.90831 -9.90599 -9.90148 -9.89779 -9.88922 -9.88159 -1.03067 -0.97860 -0.95137 -0.77863 -0.71978 -0.69273 -0.68251 -0.61818 -0.60951 -0.57540 -0.53593 -0.51293 -0.48541 -0.45708 -0.45540 -0.42698 -0.41765 -0.40705 -0.38545 -0.38472 -0.36997 -0.36118 -0.35842 -0.35442 -0.34572 -0.33113 -0.31575 -0.31282 -0.30274 -0.28978 -0.28340 -0.27039 -0.24655 -0.21756 -0.18805 -0.06267 -0.03260 -0.02194 0.01913 0.05330 0.08361 0.09539 0.10047 0.10291 0.11996 0.12700 0.13365 0.14838 0.15429 0.16152 0.17182 0.17283 0.17752 0.18330 0.18819 0.18991 0.21091 0.22878 0.23839 0.24359 0.25902 0.25948 0.26804 0.27362 0.28292 0.28728 0.28920 0.31768 0.33093 0.33160 0.35500 0.36974 0.37402 0.37849 0.38598 0.39095 0.39956 0.40997 0.41773 0.43341 0.43818 0.44337 0.47597 0.48382 0.48516 0.49325 0.53432 0.55121 0.56423 0.60180 0.62215 0.62269 0.63553 0.64718 0.65969 0.71214 0.75175 0.75550 0.76818 0.77644 0.80069 0.84915 0.86961 0.89472 0.90388 0.91163 0.95200 0.95839 0.99659 1.00845 1.02280 1.05371 1.05615 1.06924 1.09241 1.09527 1.11555 1.15046 1.19801 1.21584 1.26836 1.29754 1.31852 1.36484 1.43862 1.56326 1.64968 1.80149 22.29815 22.38108 22.53643 22.56287 22.58591 22.63685 22.64797 22.67170 22.72146 22.79835 41.43457 41.50274 41.55921 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 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.252232 -0.424861 -0.192690 0.321175 0.213820 0.463601 -0.527251 -0.338337 -0.450306 -0.783776 -0.813182 -0.335156 0.159627 0.235910 0.239330 0.229244 0.243441 0.242420 0.210322 0.227975 0.222062 0.229251 0.245261 0.245238 0.389113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.252232 -0.035748 -0.192690 0.321175 0.213820 0.463601 -0.291341 -0.099006 -0.221062 -0.087592 -0.133894 0.155343 0.159627 0.00000 -4.71682563e-02 -8.85572196e-01 1.63304367e-03 1.66544798e+02 3.10941892e+00 1.25907415e+02 -6.16981796e-02 -5.66364065e-02 6.19426301e+01 -11.9477 -6.7342 -0.0003 -0.0002 -0.0002 6.1523 26.4492 38.7809 50.5969 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 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|A|A|A|A|A|A 26.4382 38.6788 50.5803 83.5973 114.6165 130.2578 146.7355 201.5153 210.3080 242.9728 286.0702 342.9426 404.5223 439.5278 476.1604 497.2024 512.0771 562.0548 566.7793 586.1001 628.9260 710.1668 724.8942 767.6862 801.5121 878.8315 886.6628 925.9056 929.0904 979.4830 1007.3643 1009.0178 1020.1507 1044.8854 1050.7707 1057.3287 1133.2919 1169.6696 1198.6660 1215.2120 1250.4876 1260.5309 1292.5747 1366.9595 1385.1028 1397.3869 1402.4903 1411.9608 1448.9514 1457.2872 1470.4082 1471.0265 1479.6005 1498.7328 1597.3683 1621.6313 1704.2178 2955.1899 2973.5564 2985.0914 3008.3796 3050.9829 3064.1529 3079.7056 3092.2974 3114.4336 3127.0892 3156.2284 3526.1469 9.1131 3.8320 1.1038 5.3262 1.0814 2.3545 4.0596 2.7567 6.8299 3.6548 3.1663 4.3714 4.0532 2.8155 5.6457 4.2845 1.7395 2.9857 4.8997 4.7992 1.5020 5.6329 3.0429 5.9901 1.4247 4.0640 1.2981 3.2799 1.3556 1.5074 1.9079 4.0992 1.5441 1.5102 1.5617 2.8732 2.2784 1.5351 1.0786 2.2257 2.1339 2.1314 1.6160 2.4585 2.4819 1.2665 1.3562 2.5840 1.1238 1.0445 1.1001 1.1788 1.1679 2.0905 7.0209 6.1451 9.2512 1.0553 1.0371 1.0364 1.1032 1.0977 1.0966 1.0986 1.1007 1.0914 1.0883 1.0950 1.0643 0.0038 0.0034 0.0017 0.0219 0.0084 0.0235 0.0515 0.0660 0.1780 0.1271 0.1527 0.3029 0.3908 0.3205 0.7542 0.6240 0.2688 0.5557 0.9274 0.9713 0.3500 1.6738 0.9421 2.0800 0.5392 1.8493 0.6013 1.6567 0.6894 0.8521 1.1407 2.4589 0.9468 0.9715 1.0159 1.8925 1.7241 1.2374 0.9131 1.9365 1.9660 1.9953 1.5907 2.7066 2.8054 1.4572 1.5717 3.0352 1.3901 1.3070 1.4014 1.5029 1.5064 2.7666 10.5549 9.5210 15.8307 5.4299 5.4026 5.4410 5.8827 6.0202 6.0664 6.1391 6.2014 6.2373 6.2704 6.4269 7.7966 0.2240 1.0333 0.1096 1.9642 0.0046 9.0724 2.8198 3.3655 0.7845 1.4531 0.1882 1.7052 4.9088 5.2363 6.4557 11.5229 37.6033 6.8292 2.2167 32.2780 132.5062 1.3187 0.1252 10.9729 53.6323 1.1225 5.7160 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