Gaussian 09 GINC-KIMIK2029 CBGUSER 000253819 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 162.07919999999996 0 1 AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3103.inp" -scrdir="/scratch/" chk=000253819.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000253819 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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 4 5 5 5 6 6 6 6 7 8 8 11 11 11 12 12 12 9 11 10 12 9 10 7 16 17 7 9 13 14 8 10 15 18 19 20 21 22 23 1.37 1.4561 1.3825 1.4516 1.2104 1.2238 1.3729 1.0267 1.0157 1.5131 1.5025 1.1203 1.1195 1.371 1.4413 1.0877 1.0958 1.0944 1.0948 1.0944 1.0945 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 7 7 16 7 7 7 9 9 13 5 5 6 7 7 10 1 1 3 2 2 4 1 1 1 18 18 19 2 2 2 21 21 22 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 16 17 17 9 13 14 13 14 14 6 8 8 10 15 15 3 6 6 4 8 8 18 19 20 19 20 20 21 22 23 22 23 23 116.7459 116.0655 119.1007 121.3863 116.6962 114.7687 110.0984 108.8856 109.6933 108.9009 103.9243 117.5285 123.1715 119.1679 122.5427 121.5816 115.8754 122.6379 108.5029 128.8474 120.4356 110.6841 128.8795 102.3068 109.6531 109.5106 112.1016 112.0067 110.9073 109.5836 109.6541 102.552 110.5212 112.1123 112.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 12 12 10 10 10 16 16 17 17 9 9 13 13 14 14 7 7 13 13 14 14 5 5 6 6 7 7 15 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 11 11 11 10 10 12 12 12 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 3 6 18 19 20 4 8 21 22 23 6 8 6 8 5 8 5 8 5 8 1 3 1 3 1 3 10 15 10 15 2 4 2 4 -0.0224 -178.8758 179.7354 60.6029 -61.305 -0.0168 -179.7267 61.4186 -60.0583 -179.3376 176.6352 -7.5838 16.2677 -167.9512 -41.4694 142.5746 -165.8042 18.2398 80.8673 -95.0887 -145.4986 35.7411 -20.9501 160.2897 92.1729 -86.5873 4.5922 -175.6325 -179.6924 0.0828 179.9915 0.3128 0.2043 -179.4744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 101 138 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= 4465 NPrTT= 22863 LenC2= 4016 LenP2D= 13649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.56D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00372 0.00949 0.01006 0.01502 0.01662 0.01925 0.02013 0.02075 0.02097 0.02600 0.04153 0.04992 0.05279 0.05978 0.06659 0.10082 0.10148 0.10258 0.10618 0.10657 0.12182 0.13895 0.15991 0.16001 0.16009 0.16022 0.16032 0.16050 0.16061 0.16685 0.22427 0.23101 0.23751 0.24713 0.24890 0.25033 0.25115 0.26166 0.28878 0.29409 0.31685 0.31748 0.31879 0.34143 0.34270 0.34300 0.34307 0.34335 0.34754 0.35190 0.37398 0.38277 0.41085 0.42944 0.45246 0.45885 0.49136 0.49757 0.51237 0.54389 0.81396 0.99245 RFO step: Lambda=-4.69814006D-07. 1 2 3 0.00146417 0.00000223 0.00000000 0.00000211 0.00000160 0.00000160 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2.62066 2.81056 2.65906 2.79186 2.37623 2.41633 2.58432 1.94873 1.93250 2.88889 2.87728 2.07682 2.09700 2.63672 2.73229 2.06035 2.07544 2.08364 2.08324 2.08562 2.08586 2.07816 2.02289 2.01049 2.03162 2.09316 2.15145 2.00078 1.92194 1.88970 1.91033 1.86090 1.87517 2.05026 2.14870 2.08325 2.11393 2.10270 2.06656 2.14622 1.93937 2.19723 2.11504 1.95968 2.20846 1.82608 1.92213 1.91922 1.94401 1.94259 1.90862 1.93124 1.93042 1.82893 1.89790 1.93809 1.93707 0.00625 -3.10797 3.11888 1.02795 -1.07653 -0.00176 -3.13922 1.03303 -1.07126 3.12329 -3.11280 -0.01912 0.15110 -3.03840 -0.68924 2.49839 -2.85226 0.33537 1.38543 -1.71012 -2.36021 0.80974 -0.19102 2.97893 1.83219 -1.28104 0.00203 -3.14084 3.09485 -0.04802 -3.14105 0.00495 0.00180 -3.13539 -0.00025 0.00014 -0.00016 0.00006 -0.00024 0.00007 -0.00004 0.00006 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00006 -0.00011 -0.00001 -0.00002 -0.00004 -0.00004 -0.00004 -0.00004 -0.00002 0.00013 0.00010 -0.00005 -0.00001 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00005 -0.00005 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00002 -0.00004 -0.00002 0.00007 -0.00006 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00003 0.00002 -0.00004 -0.00025 0.00024 0.00003 0.00013 -0.00002 0.00022 0.00003 0.00026 0.00004 -0.00025 -0.00002 0.00012 0.00010 0.00017 -0.00047 -0.00003 -0.00004 -0.00010 -0.00010 -0.00010 -0.00011 -0.00004 0.00023 0.00015 -0.00046 -0.00037 0.00052 0.00029 0.00012 0.00016 -0.00015 -0.00011 -0.00036 0.00026 -0.00004 -0.00023 0.00007 -0.00027 0.00020 -0.00007 -0.00016 0.00023 -0.00027 0.00036 -0.00009 -0.00020 -0.00017 -0.00011 0.00017 0.00020 0.00009 -0.00012 -0.00005 -0.00018 0.00005 0.00012 0.00017 0.00017 0.00003 0.00068 0.00069 0.00075 0.00028 -0.00059 0.00103 0.00108 0.00100 -0.00024 -0.00034 0.00257 0.00247 0.00053 0.00062 0.00042 0.00051 0.00069 0.00078 -0.00508 -0.00522 -0.00483 -0.00497 -0.00539 -0.00552 0.00094 0.00105 0.00086 0.00096 0.00007 -0.00085 -0.00003 -0.00096 -0.00033 0.00021 -0.00034 0.00006 -0.00018 -0.00002 -0.00009 -0.00004 -0.00005 0.00006 0.00008 -0.00005 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 0.00024 0.00012 -0.00014 0.00003 -0.00009 -0.00018 -0.00008 0.00012 0.00015 0.00018 -0.00019 -0.00006 -0.00019 0.00024 0.00006 -0.00009 0.00003 0.00016 0.00013 -0.00030 0.00012 0.00004 -0.00015 -0.00001 -0.00004 -0.00006 0.00000 0.00001 0.00009 -0.00003 -0.00004 -0.00007 0.00005 0.00004 0.00004 -0.00021 0.00020 0.00062 0.00064 0.00060 -0.00008 -0.00006 0.00002 -0.00001 0.00000 -0.00068 -0.00080 0.00103 0.00091 -0.00136 -0.00123 -0.00137 -0.00123 -0.00116 -0.00103 0.00195 0.00237 0.00183 0.00225 0.00178 0.00220 0.00034 0.00048 0.00020 0.00035 -0.00015 -0.00014 -0.00029 -0.00028 -0.00058 0.00045 -0.00031 0.00019 -0.00020 0.00020 -0.00006 0.00022 -0.00001 -0.00019 0.00006 0.00007 0.00012 0.00019 -0.00044 -0.00001 -0.00007 -0.00012 -0.00013 -0.00013 -0.00014 -0.00006 0.00046 0.00028 -0.00060 -0.00035 0.00042 0.00011 0.00004 0.00028 0.00000 0.00008 -0.00055 0.00021 -0.00022 0.00001 0.00014 -0.00036 0.00022 0.00009 -0.00003 -0.00007 -0.00015 0.00040 -0.00024 -0.00021 -0.00021 -0.00016 0.00017 0.00021 0.00018 -0.00014 -0.00009 -0.00026 0.00010 0.00016 0.00021 -0.00005 0.00023 0.00131 0.00133 0.00135 0.00020 -0.00065 0.00104 0.00107 0.00101 -0.00092 -0.00114 0.00360 0.00338 -0.00083 -0.00061 -0.00095 -0.00073 -0.00047 -0.00025 -0.00313 -0.00285 -0.00300 -0.00272 -0.00361 -0.00332 0.00128 0.00153 0.00106 0.00131 -0.00008 -0.00099 -0.00032 -0.00123 2.62008 2.81101 2.65875 2.79204 2.37603 2.41652 2.58426 1.94895 1.93249 2.88870 2.87734 2.07689 2.09712 2.63691 2.73185 2.06034 2.07538 2.08352 2.08311 2.08549 2.08572 2.07810 2.02335 2.01077 2.03102 2.09281 2.15188 2.00089 1.92198 1.88998 1.91033 1.86097 1.87462 2.05046 2.14847 2.08326 2.11406 2.10234 2.06678 2.14632 1.93934 2.19716 2.11489 1.96007 2.20821 1.82587 1.92192 1.91906 1.94418 1.94279 1.90880 1.93110 1.93033 1.82867 1.89800 1.93825 1.93729 0.00620 -3.10773 3.12018 1.02928 -1.07519 -0.00156 -3.13987 1.03407 -1.07020 3.12430 -3.11373 -0.02027 0.15470 -3.03503 -0.69008 2.49778 -2.85321 0.33465 1.38496 -1.71037 -2.36334 0.80689 -0.19403 2.97621 1.82858 -1.28436 0.00331 -3.13931 3.09591 -0.04671 -3.14113 0.00396 0.00147 -3.13662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000250 0.000055 0.004972 0.001464 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.627404e-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 4 5 5 5 6 6 6 6 7 8 8 11 11 11 12 12 12 9 11 10 12 9 10 7 16 17 7 9 13 14 8 10 15 18 19 20 21 22 23 1.3868 1.4873 1.4071 1.4774 1.2574 1.2787 1.3676 1.0312 1.0226 1.5287 1.5226 1.099 1.1097 1.3953 1.4459 1.0903 1.0983 1.1026 1.1024 1.1037 1.1038 1.0997 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0|-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 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 9 10 7 7 16 7 7 7 9 9 13 5 5 6 7 7 10 1 1 3 2 2 4 1 1 1 18 18 19 2 2 2 21 21 22 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 16 17 17 9 13 14 13 14 14 6 8 8 10 15 15 3 6 6 4 8 8 18 19 20 19 20 20 21 22 23 22 23 23 115.903 115.1928 116.4031 119.9293 123.2693 114.6363 110.119 108.2718 109.4539 106.6216 107.4393 117.471 123.1113 119.3616 121.119 120.4759 118.4051 122.9695 111.1179 125.8918 121.1829 112.2812 126.5354 104.6268 110.1301 109.9634 111.3834 111.302 109.3558 110.6522 110.6051 104.7899 108.7417 111.0446 110.9862 -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 = 0.0|-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 11 11 9 9 9 12 12 10 10 10 16 16 17 17 9 9 13 13 14 14 7 7 13 13 14 14 5 5 6 6 7 7 15 1 1 1 1 1 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 9 9 11 11 11 10 10 12 12 12 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 3 6 18 19 20 4 8 21 22 23 6 8 6 8 5 8 5 8 5 8 1 3 1 3 1 3 10 15 10 15 2 4 2 0.3579 -178.0733 178.6985 58.8971 -61.6809 -0.1009 -179.8638 59.1881 -61.3789 178.9515 -178.3506 -1.0957 8.6575 -174.0877 -39.4908 143.1474 -163.4227 19.2155 79.3792 -97.9826 -135.2301 46.3946 -10.9448 170.6799 104.9769 -73.3984 0.1164 -179.9567 177.3217 -2.7513 -179.9687 0.2838 0.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.776375 0.000000 2.265128 6.527375 0.000000 6.447453 2.263405 5.455813 0.000000 4.241804 4.256848 2.822184 2.794477 0.000000 2.332564 4.798117 2.450312 4.458836 2.468693 0.000000 3.623333 3.620987 3.009736 2.953904 1.372861 1.513107 0.000000 4.564512 2.323000 4.314319 2.406065 2.413275 2.488179 1.370961 0.000000 1.370015 5.998656 1.210425 5.340173 2.926872 1.502475 2.540046 3.713289 0.000000 5.882839 1.382511 5.316173 1.223756 2.899728 3.840353 2.466320 1.441301 4.932563 0.000000 1.456084 8.072454 2.692820 7.572636 5.241284 3.699471 4.869612 5.886401 2.406788 7.126863 0.000000 8.129555 1.451580 7.688465 2.651948 5.227028 6.151918 4.857396 3.665084 7.285084 2.404581 9.377532 0.000000 2.366255 4.709342 3.292285 4.877865 3.389204 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AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.849170 0.000000 2.324288 6.677376 0.000000 6.420334 2.340540 5.484821 0.000000 4.222134 4.281795 2.838500 2.720703 0.000000 2.400621 4.886521 2.478772 4.457115 2.477115 0.000000 3.637286 3.677692 3.067397 2.932961 1.367564 1.528737 0.000000 4.589922 2.369234 4.416567 2.434489 2.429360 2.524998 1.395292 0.000000 1.386793 6.103850 1.257447 5.346185 2.933237 1.522589 2.568248 3.767805 0.000000 5.894458 1.407113 5.410771 1.278665 2.891071 3.868646 2.474395 1.445866 4.981555 0.000000 1.487282 8.168577 2.735484 7.543580 5.210323 3.779966 4.896576 5.937189 2.436647 7.156205 0.000000 8.197355 1.477387 7.820145 2.708958 5.224034 6.237258 4.904265 3.719195 7.382924 2.435658 9.459437 0.000000 2.412216 4.819851 3.330131 4.899731 3.372958 1.099007 2.168100 2.624215 2.154227 4.064558 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7.094865 1.102403 9.343038 4.363468 4.817399 6.250487 5.941318 4.559478 1.816917 1.799108 0.000000 8.298039 2.133283 7.818864 2.672971 5.255642 6.510946 5.110796 4.063995 7.484742 2.723941 9.453667 1.103660 6.590092 7.076511 4.477398 4.527080 6.215269 10.063055 10.082198 9.209823 0.000000 8.624685 2.132794 8.018622 2.703542 5.277686 6.506561 5.126901 4.074787 7.681570 2.739269 9.893688 1.103790 6.662792 6.800892 4.481123 4.558656 6.264522 10.554511 10.387231 9.803102 1.794225 0.000000 8.848781 2.054641 8.686970 3.779824 6.189165 6.937681 5.717143 4.423720 8.143697 3.318860 10.148009 1.099717 6.812674 7.374029 4.457723 5.623943 7.206054 10.651419 10.791795 10.073448 1.816348 1.815820 0.000000 2.7755507 0.3291979 0.3081431 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= 137 137 137 137 137 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 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= 4465 NPrTT= 22863 LenC2= 4001 LenP2D= 13575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.67D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.956979990323 -628.040287297436 -0.083307307114 -628.106205285675 -0.065917988238 -627.715748335827 0.390456949848 -628.199866831695 -0.484118495868 -628.230598283881 -0.030731452186 -628.231738697853 -0.001140413972 -628.231836330125 -0.000097632273 -628.231843626880 -0.000007296754 -628.231846632071 -0.000003005192 -628.231839349357 0.000007282715 -628.231839458606 -0.000000109249 -628.231839466472 -0.000000007866 -628.231839498936 -0.000000032464 -628.231839504943 -0.000000006007 -628.231839505103 -0.000000000161 -628.231839505138 -0.000000000035 -628.231839505146 -0.000000000008 -628.231839505 18 6.260836792515e+02 -2.862913929821e+03 9.132129215064e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23253723e+00 2.83270200e-01 3.45678895e-01 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 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001509579 0.010617200 0.013541223 -0.002323381 0.014260191 0.017372162 -0.006623157 -0.040194315 -0.055155339 0.013539967 -0.043952359 -0.056007824 0.003559974 -0.001985371 -0.009396610 0.007990744 0.003910911 0.020041702 -0.005193988 -0.010790463 -0.004923772 0.008130471 0.009457769 0.006579890 0.007949991 0.029737126 0.046546773 -0.018815967 0.027273803 0.040257034 -0.005270360 0.005230068 0.003171634 0.001220869 0.003547984 0.003812411 -0.000470606 -0.009197403 -0.009051798 -0.001302014 0.000994165 -0.006425538 -0.003195074 0.001447550 0.000911917 0.003972261 0.003253144 0.006016338 -0.008282791 0.000372871 0.002660263 -0.006033300 0.000813623 -0.003141167 -0.004960685 -0.003513447 -0.002504293 -0.002490254 0.000861888 -0.005569734 0.004324431 0.000764855 -0.006006323 0.005670366 -0.004245313 -0.001749609 0.007092928 0.001335522 -0.000979339 0.056007824 0.016282453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.244438196492 -628.244524055144 -0.000085858653 -628.244522983202 0.000001071942 -628.244524555347 -0.000001572145 -628.244454468889 0.000070086458 -628.244454250669 0.000000218220 -628.244454624729 -0.000000374061 -628.244454656397 -0.000000031668 -628.244454680217 -0.000000023820 -628.244454680467 -0.000000000250 -628.244454680515 -0.000000000048 -628.244454680536 -0.000000000021 -628.244454681 12 6.253966623430e+02 -2.846392679712e+03 9.054040273042e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 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 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 -18.830241 -18.785255 -18.784030 -18.736686 -14.008226 -10.053326 -10.005780 -9.972285 -9.965656 -9.939262 -9.934832 -9.889298 -1.031642 -0.981298 -0.952981 -0.903566 -0.849975 -0.731213 -0.692903 -0.663885 -0.631648 -0.555415 -0.524791 -0.502680 -0.483393 -0.465741 -0.449456 -0.435408 -0.433829 -0.405743 -0.404416 -0.401651 -0.388202 -0.375299 -0.363465 -0.353394 -0.345170 -0.338708 -0.324293 -0.294786 -0.286463 -0.278958 -0.253229 -0.235609 -0.212549 -0.184128 -0.068838 -0.054011 0.025320 0.049882 0.062171 0.077710 0.089884 0.104975 0.112595 0.124859 0.131965 0.147793 0.157976 0.161875 0.172439 0.175051 0.182133 0.186491 0.203766 0.209305 0.216692 0.231342 0.236847 0.241376 0.252824 0.272049 0.274450 0.278217 0.292068 0.306331 0.317189 0.326869 0.338599 0.345539 0.368572 0.386313 0.398254 0.416154 0.427836 0.434868 0.459391 0.472107 0.477577 0.479845 0.521513 0.530429 0.554809 0.569379 0.624304 0.648859 0.689047 0.697325 0.713867 0.720907 0.763110 0.792987 0.815148 0.819867 0.835994 0.848163 0.861488 0.881128 0.889247 0.918222 0.952571 0.956205 1.009901 1.035164 1.036404 1.051101 1.056561 1.077816 1.094231 1.126570 1.136221 1.186458 1.230026 1.336136 1.365909 1.428050 1.618603 1.666620 1.670893 1.743732 22.302560 22.422623 22.486586 22.507705 22.523710 22.623539 22.719791 31.496006 41.474516 41.508889 41.527188 41.568837 29.115995 29.116317 29.117206 29.117850 22.045340 15.957636 15.958000 15.958664 15.958477 15.954604 15.958636 15.953989 2.491894 2.467856 2.815247 2.753563 1.930791 1.613462 1.686439 1.638970 1.635444 1.740274 1.786689 1.554183 1.400620 1.559014 1.368244 2.103575 1.409816 1.238804 1.874660 1.240777 1.488946 1.485651 1.501371 1.799269 1.545055 1.417510 2.149846 1.545066 2.195755 2.289118 2.415129 2.304324 2.443122 1.595131 2.267476 2.044566 2.036758 1.915738 1.984809 1.368471 1.332189 1.269370 1.672316 1.493498 1.740843 1.309559 1.158738 1.392991 1.629377 1.662000 1.461409 1.097912 1.769693 1.373612 2.120041 1.500548 1.386584 1.206113 1.404588 1.750471 1.448843 1.723620 1.711261 1.860218 2.226787 1.476110 1.818762 2.020657 1.722602 1.556314 1.793845 1.959702 2.264792 2.019229 2.882329 2.338899 1.730658 2.100396 2.455346 2.099611 2.954291 2.479920 2.562672 2.397260 2.558299 2.516164 2.665293 2.641537 2.718694 2.703139 2.741280 2.729612 2.608886 2.829614 2.866497 2.970839 2.870339 2.936658 2.846824 2.769665 2.893802 2.733430 2.636070 2.886734 2.511927 2.721172 2.643282 2.693498 2.738281 3.004628 2.770668 2.851390 2.812113 3.473553 5.062974 5.105311 5.342293 5.411514 57.409600 57.402523 57.391091 57.400453 57.391287 57.387285 57.391013 80.072095 105.849953 105.842889 105.849198 105.841072 6.253966623430D+02 PT1230.600S 2018-02-14T22:53:51.000+01:00 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 N C C C C C C C H H H H H H H H H H H -0.248578 -0.278609 -0.228543 -0.291501 -0.660940 -0.609819 0.421637 -0.503287 0.258182 0.240449 -0.506434 -0.507392 0.268473 0.268969 0.249142 0.363629 0.346244 0.237437 0.241895 0.244469 0.233910 0.234293 0.226374 0.00000 -10.05333 -10.00578 -9.97228 -9.96566 -9.93926 -9.93483 -9.88930 -1.03164 -0.98130 -0.95298 -0.90357 -0.84997 -0.73121 -0.69290 -0.66388 -0.63165 -0.55541 -0.52479 -0.50268 -0.48339 -0.46574 -0.44946 -0.43541 -0.43383 -0.40574 -0.40442 -0.40165 -0.38820 -0.37530 -0.36346 -0.35339 -0.34517 -0.33871 -0.32429 -0.29479 -0.28646 -0.27896 -0.25323 -0.23561 -0.21255 -0.18413 -0.06884 -0.05401 0.02532 0.04988 0.06217 0.07771 0.08988 0.10498 0.11260 0.12486 0.13197 0.14779 0.15798 0.16187 0.17244 0.17505 0.18213 0.18649 0.20377 0.20931 0.21669 0.23134 0.23685 0.24138 0.25282 0.27205 0.27445 0.27822 0.29207 0.30633 0.31719 0.32687 0.33860 0.34554 0.36857 0.38631 0.39825 0.41615 0.42784 0.43487 0.45939 0.47211 0.47758 0.47984 0.52151 0.53043 0.55481 0.56938 0.62430 0.64886 0.68905 0.69732 0.71387 0.72091 0.76311 0.79299 0.81515 0.81987 0.83599 0.84816 0.86149 0.88113 0.88925 0.91822 0.95257 0.95620 1.00990 1.03516 1.03640 1.05110 1.05656 1.07782 1.09423 1.12657 1.13622 1.18646 1.23003 1.33614 1.36591 1.42805 1.61860 1.66662 1.67089 1.74373 22.30256 22.42262 22.48659 22.50771 22.52371 22.62354 22.71979 31.49601 41.47452 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 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 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 1.13243 0.85925 0.95674 0.88431 1.02869 1.17517 1.20565 0.21780 0.37322 0.41981 1.13241 0.85928 0.95151 0.89607 0.98309 1.21566 1.21367 0.17742 0.42562 0.42963 1.13253 0.85918 0.97362 0.86324 1.24331 1.08419 1.05187 0.43548 0.33691 0.28400 1.13249 0.85925 0.96609 0.87032 1.26939 1.07336 1.04318 0.45783 0.36580 0.30120 1.15909 0.83127 0.82173 0.77433 1.04070 1.07257 1.03077 0.26765 0.37098 0.29272 1.17418 0.81416 0.72615 0.69422 0.85132 0.96425 0.89895 0.06904 0.24541 0.15383 1.17451 0.81413 0.77128 0.30981 0.91400 0.79870 0.80779 -0.05722 0.04994 0.00420 1.17419 0.81424 0.73524 0.51400 0.86564 0.90324 0.91088 0.06454 0.25927 0.24493 1.17468 0.81398 0.80792 0.25093 0.84525 0.76111 0.81756 0.05968 0.09320 0.10056 1.17463 0.81400 0.80210 0.22878 0.87265 0.76615 0.80889 0.05592 0.11930 0.09450 1.17437 0.81433 0.75257 0.67760 0.74349 0.98298 0.90200 0.09886 0.20035 0.15723 1.17437 0.81433 0.75073 0.66761 0.71549 0.97538 0.93837 0.08563 0.20419 0.17873 0.50718 0.22677 0.50027 0.23253 0.51049 0.24397 0.46555 0.15857 0.47965 0.16991 0.51236 0.24783 0.50920 0.24501 0.50934 0.24200 0.51025 0.25333 0.51050 0.25408 0.51379 0.25971 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 N C C C C C C C H H H H H H H H H H H -0.253085 -0.284363 -0.264322 -0.338917 -0.661806 -0.591499 0.412853 -0.486171 0.275134 0.263080 -0.503795 -0.504836 0.266048 0.267199 0.245543 0.375880 0.350447 0.239811 0.245794 0.248663 0.236417 0.235425 0.226499 0.00000 -1.28726062e+00 3.05693287e-01 3.67852967e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2719 0.7770 0.9350 3.4904 -52.2033 -71.8208 -71.8020 -0.9479 0.2078 -2.9890 13.0720 -6.5455 -6.5266 -0.9479 0.2078 -2.9890 -21.2752 2.2050 -3.9206 1.9543 40.1938 -2.5605 -3.5779 0.6866 -2.7801 4.6671 -2881.1585 -330.4773 -269.0138 -104.2509 6.6790 -98.7386 -54.3035 -57.4251 -56.4938 -667.6439 -711.7463 -89.8831 -71.4097 -25.7385 -31.9885 0 -628.2444547 9.563E-9 9.478E-5 9.7187471,-4.8663907,-4.8523564,-0.7047298,0.1544618,-2.222246 C01 [X(C7H11N1O4)] -1.2872606 0.3056933 0.367853 @ 0.000252099 -0.000261825 -0.000028728 -0.000130154 -0.000140576 -0.000102579 0.000055829 0.000127871 0.000188939 0.000011472 -0.000073712 -0.000026915 -0.000037456 -0.000099219 0.000059745 0.000019163 -0.000034424 -0.000107710 -0.000123047 -0.000018942 -0.000029847 0.000186881 -0.000037534 -0.000088102 -0.000182653 0.000116056 -0.000119096 -0.000043944 0.000304969 0.000180005 -0.000195404 0.000032519 -0.000110198 0.000141384 -0.000002928 -0.000033647 0.000005588 -0.000013598 0.000043131 0.000001689 0.000002845 0.000058345 -0.000019713 -0.000040284 0.000022210 0.000071640 0.000044372 -0.000010300 -0.000001008 0.000060368 -0.000006842 0.000020591 -0.000014172 0.000005027 0.000029593 0.000025021 0.000011507 0.000010307 -0.000010247 0.000042992 -0.000016065 -0.000001376 0.000045816 -0.000027019 0.000039784 -0.000003036 -0.000029774 -0.000004969 0.000009282 162.07919999999996 AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000253819 EM64L-G09RevD.01 14-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19771.inp" -scrdir="/scratch/" chk=000253819-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 000253819 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 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 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| 0.000332 0.000096 0.054280 0.019561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.022527e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 687.3475399118 142 332 142 46 46 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 0 162.07919999999996 AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.849169 0.000000 2.324288 6.677375 0.000000 6.420334 2.340540 5.484822 0.000000 4.222134 4.281795 2.838500 2.720704 0.000000 2.400621 4.886521 2.478772 4.457116 2.477115 0.000000 3.637286 3.677691 3.067397 2.932961 1.367564 1.528738 0.000000 4.589921 2.369234 4.416566 2.434490 2.429361 2.524998 1.395292 0.000000 1.386793 6.103850 1.257447 5.346186 2.933237 1.522589 2.568248 3.767805 0.000000 5.894458 1.407113 5.410770 1.278665 2.891071 3.868646 2.474395 1.445867 4.981555 0.000000 1.487281 8.168576 2.735484 7.543580 5.210322 3.779965 4.896575 5.937188 2.436647 7.156204 0.000000 8.197356 1.477388 7.820145 2.708958 5.224034 6.237259 4.904265 3.719196 7.382925 2.435659 9.459437 0.000000 2.412216 4.819851 3.330131 4.899732 3.372958 1.099007 2.168100 2.624214 2.154227 4.064558 3.897829 6.258592 0.000000 2.998195 5.352669 2.862056 4.903330 2.898089 1.109686 2.152251 3.082646 2.125158 4.357839 4.293102 6.680027 1.780508 0.000000 4.616513 2.521473 4.953032 3.372751 3.407721 2.726791 2.163025 1.090290 4.071090 2.186108 6.043027 3.995441 2.380342 3.248356 0.000000 5.182796 3.891044 3.779873 1.919745 1.031224 3.406630 2.046436 2.599986 3.933035 2.496986 6.145165 4.588689 4.195608 3.812803 3.682689 0.000000 3.927536 5.298335 2.087627 3.670634 1.022636 2.630638 2.076426 3.343866 2.575811 3.910461 4.698239 6.232390 3.656178 2.957945 4.232654 1.807271 0.000000 2.059899 8.714106 3.798372 8.325215 6.130485 4.458223 5.654258 6.551745 3.309849 7.820908 1.098277 10.046066 4.326945 4.969617 6.496546 7.058598 5.705271 0.000000 2.134601 8.770555 2.705544 7.977802 5.449326 4.118246 5.287294 6.459015 2.721630 7.675301 1.102615 10.052630 4.416778 4.384494 6.637264 6.417985 4.788422 1.817974 0.000000 2.132340 8.147115 2.736409 7.354320 5.103788 4.148004 4.978622 6.020074 2.738942 7.094865 1.102403 9.343039 4.363468 4.817399 6.250487 5.941318 4.559479 1.816918 1.799107 0.000000 8.298038 2.133283 7.818864 2.672970 5.255642 6.510945 5.110795 4.063995 7.484742 2.723940 9.453666 1.103660 6.590092 7.076510 4.477397 4.527079 6.215269 10.063055 10.082197 9.209823 0.000000 8.624684 2.132794 8.018622 2.703542 5.277685 6.506561 5.126901 4.074787 7.681570 2.739269 9.893687 1.103790 6.662791 6.800892 4.481123 4.558656 6.264522 10.554510 10.387230 9.803102 1.794225 0.000000 8.848781 2.054642 8.686970 3.779823 6.189165 6.937681 5.717144 4.423720 8.143697 3.318861 10.148009 1.099717 6.812674 7.374029 4.457724 5.623943 7.206055 10.651420 10.791795 10.073449 1.816349 1.815820 0.000000 C7H11NO4 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 0 162.07919999999996 AuxInfo=1/0/N:12,11,8,6,7,10,9,5,4,3,2,1/CRV:3.3,5.3,6.3,7.3,9.1,10.1/rA:23OOO1O1NCC3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s5s6;s7;s1s3s6;s2s4s8;s1;s2;s6;s6;s8;s5;s5;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7755509 0.3291979 0.3081431 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= 4465 NPrTT= 22863 LenC2= 4001 LenP2D= 13575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.67D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 137 137 137 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -627.966940720712 -628.038884500803 -0.071943780091 -628.080006781416 -0.041122280612 -627.734130332316 0.345876449099 -628.223598142021 -0.489467809704 -628.242415377578 -0.018817235558 -628.244255455696 -0.001840078117 -628.244389774332 -0.000134318636 -628.244403964815 -0.000014190483 -628.244408291117 -0.000004326301 -628.244488458435 -0.000080167318 -628.244488531625 -0.000000073190 -628.244488624139 -0.000000092514 -628.244488652755 -0.000000028616 -628.244488673240 -0.000000020484 -628.244488673505 -0.000000000266 -628.244488673573 -0.000000000068 -628.244488673593 -0.000000000020 -628.244488674 18 6.253965840991e+02 -2.846392624064e+03 9.054040113795e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015715. 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= 10153 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= 6.13D-15 1.39D-09 XBig12= 2.54D+02 1.25D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.13D-15 1.39D-09 XBig12= 1.09D+02 2.68D+00. 69 vectors produced by pass 2 Test12= 6.13D-15 1.39D-09 XBig12= 3.86D-01 6.35D-02. 69 vectors produced by pass 3 Test12= 6.13D-15 1.39D-09 XBig12= 1.56D-04 1.49D-03. 45 vectors produced by pass 4 Test12= 6.13D-15 1.39D-09 XBig12= 1.59D-08 1.27D-05. 5 vectors produced by pass 5 Test12= 6.13D-15 1.39D-09 XBig12= 1.36D-12 1.29D-07. 1 vectors produced by pass 6 Test12= 6.13D-15 1.39D-09 XBig12= 2.54D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.372 7.337 92.965 2.732 -3.020 62.841 226.418 27.996 210.145 8.858 -12.626 96.275 (Enter /mnt/data/applications/G09/g09/l716.exe) PT636.100S 2018-02-14T22:56:34.000+01:00 -18.83025 -18.78525 -18.78403 -18.73669 -14.00822 -10.05334 -10.00577 -9.97229 -9.96566 -9.93927 -9.93483 -9.88929 -1.03165 -0.98129 -0.95298 -0.90356 -0.84997 -0.73122 -0.69290 -0.66389 -0.63165 -0.55541 -0.52479 -0.50268 -0.48339 -0.46574 -0.44946 -0.43541 -0.43383 -0.40574 -0.40441 -0.40165 -0.38820 -0.37530 -0.36347 -0.35339 -0.34517 -0.33871 -0.32430 -0.29478 -0.28646 -0.27896 -0.25323 -0.23560 -0.21255 -0.18412 -0.06885 -0.05401 0.02531 0.04989 0.06218 0.07769 0.08988 0.10499 0.11260 0.12486 0.13196 0.14779 0.15797 0.16187 0.17244 0.17505 0.18213 0.18650 0.20374 0.20927 0.21669 0.23134 0.23685 0.24142 0.25284 0.27205 0.27446 0.27823 0.29209 0.30633 0.31720 0.32689 0.33858 0.34552 0.36856 0.38632 0.39828 0.41615 0.42780 0.43489 0.45940 0.47210 0.47754 0.47984 0.52151 0.53044 0.55483 0.56938 0.62428 0.64885 0.68905 0.69731 0.71387 0.72091 0.76311 0.79296 0.81517 0.81984 0.83599 0.84816 0.86149 0.88113 0.88926 0.91823 0.95258 0.95621 1.00992 1.03516 1.03641 1.05110 1.05656 1.07781 1.09424 1.12657 1.13623 1.18647 1.23002 1.33614 1.36594 1.42805 1.61859 1.66663 1.67087 1.74374 22.30256 22.42262 22.48658 22.50771 22.52372 22.62354 22.71979 31.49601 41.47451 41.50889 41.52719 41.56884 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 N C C C C C C C H H H H H H H H H H H -0.253016 -0.284406 -0.264223 -0.338973 -0.661748 -0.591524 0.412868 -0.486250 0.274899 0.263209 -0.503761 -0.504857 0.266076 0.267245 0.245553 0.375876 0.350432 0.239799 0.245801 0.248668 0.236416 0.235421 0.226494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.253016 -0.284406 -0.264223 -0.338973 0.064560 -0.058203 0.412868 -0.240697 0.274899 0.263209 0.230508 0.193474 0.00000 1.25714184e+00 -5.46694801e-01 8.14401446e-02 1.54371666e+02 7.33717255e+00 9.29652713e+01 2.73210946e+00 -3.01969025e+00 6.28409982e+01 -1.4656 -0.0010 -0.0006 0.0002 8.6393 12.8708 26.1223 51.2185 88.6202 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 26.0466 51.1777 88.6143 95.5893 105.0233 111.5708 143.7308 173.8500 196.7028 229.8714 266.2473 289.0355 335.1810 357.9737 395.7634 501.4848 567.5601 585.5276 660.6595 684.9216 708.7873 719.9640 780.0540 823.1336 846.2086 867.5337 920.9266 942.2379 973.1138 1005.4172 1111.3688 1114.1415 1117.5159 1135.3297 1146.7374 1148.5863 1151.5466 1215.0116 1296.5034 1347.6237 1413.0522 1423.6458 1433.1309 1446.2508 1449.9048 1453.6582 1462.2821 1465.8577 1548.6114 1588.1015 1634.5297 1639.2807 2983.7528 2996.3303 3010.2635 3093.7277 3114.9100 3116.3622 3138.1846 3157.6101 3197.2950 3347.6377 3558.5468 3.8162 6.0637 2.1496 1.1787 1.3792 3.5147 4.9896 3.8607 4.2488 4.2966 4.0356 3.6248 4.9387 4.2837 6.2146 2.5546 4.7904 4.1752 1.4365 5.0997 1.8012 4.7193 1.6072 1.1911 5.4298 6.0152 4.5829 3.0293 4.1319 4.6811 1.2646 1.2677 2.1768 1.4138 1.7334 1.6150 1.6333 1.4458 1.9002 2.3290 1.5904 1.2026 1.1546 1.4865 1.0518 1.0498 1.0508 1.0550 3.2944 2.8914 7.7720 2.4610 1.0682 1.0298 1.0294 1.1040 1.1049 1.0918 1.1041 1.1052 1.0923 1.0532 1.0994 0.0015 0.0094 0.0099 0.0063 0.0090 0.0258 0.0607 0.0687 0.0969 0.1338 0.1685 0.1784 0.3269 0.3234 0.5735 0.3785 0.9092 0.8434 0.3694 1.4095 0.5331 1.4413 0.5762 0.4755 2.2908 2.6673 2.2900 1.5846 2.3053 2.7880 0.9203 0.9271 1.6017 1.0737 1.3430 1.2553 1.2761 1.2576 1.8819 2.4920 1.8710 1.4361 1.3972 1.8319 1.3027 1.3071 1.3238 1.3356 4.6549 4.2965 12.2341 3.8964 5.6028 5.4472 5.4962 6.2256 6.3165 6.2475 6.4066 6.4924 6.5791 6.9542 8.2026 1.1425 0.4070 2.7216 0.7523 2.1056 2.7608 1.1322 2.9923 8.2517 0.6298 14.4913 9.2861 56.0651 0.5009 2.9199 1.0085 1.6981 4.4817 79.5687 12.3796 91.7282 8.4283 65.4754 94.1673 19.2598 22.9127 4.3111 17.2589 26.3008 42.9491 3.6573 0.5866 434.0440 41.4587 102.6530 24.2938 31.7460 82.3714 214.7125 67.0294 25.5434 26.4908 24.6131 39.7834 12.3790 16.7087 13.5343 20.9363 377.7982 18.7780 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