Gaussian 09 GINC-KIMIK2023 CBGUSER 000271570 EM64L-G09RevD.01 15-Mar-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 176.08259999999996 0 1 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3925.inp" -scrdir="/scratch/" chk=000271570.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 000271570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 2 3 4 4 5 6 6 6 7 7 9 10 10 10 11 12 12 12 8 10 9 11 8 13 21 13 7 8 9 11 13 14 12 15 16 17 18 19 20 1.3861 1.4711 1.3938 1.3906 1.2035 1.3935 0.9934 1.2017 1.4507 1.4702 1.3769 1.3785 1.4641 1.0725 1.5129 1.1039 1.1039 1.0731 1.0971 1.0986 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 13 7 7 8 6 6 11 1 1 3 2 2 6 1 1 1 12 12 15 2 2 7 10 10 10 18 18 19 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 11 21 8 9 9 11 13 13 3 6 6 6 14 14 12 15 16 15 16 16 7 17 17 18 19 20 19 20 20 5 7 7 116.3772 106.3135 112.0351 128.4539 106.3788 125.1673 106.4036 128.5995 124.9969 121.1069 107.5548 131.3383 110.4524 114.409 135.1386 103.8744 107.5925 107.5923 113.6832 113.6832 109.8902 110.4517 114.5344 135.0139 111.0963 111.4861 111.4863 107.8742 107.8743 106.8188 118.7971 108.1163 133.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 8 11 11 9 9 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 1 1 1 15 15 15 16 16 16 1 1 1 1 1 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 10 10 10 9 9 11 11 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 12 3 6 12 15 16 6 14 7 17 5 7 11 13 11 13 1 3 1 3 2 14 2 14 2 17 2 17 4 5 4 5 18 19 20 18 19 20 18 19 20 0.0101 179.9874 179.9982 -59.18 59.1766 0.0009 179.9988 -0.0001 -179.9989 -0.0079 -179.9915 -179.9981 0.0001 0.0011 179.9993 179.9995 -0.0263 0.0005 179.9746 -0.0012 -179.9985 179.998 0.0007 -0.0006 179.9978 -179.9989 -0.0005 -179.9845 0.0352 0.0135 -179.9668 179.9994 -59.6423 59.6408 63.3648 -176.2769 -56.9938 -63.3663 56.992 176.2751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 23302 LenC2= 4072 LenP2D= 14078. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.50D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00595 0.00752 0.01161 0.01242 0.01394 0.01555 0.01622 0.01777 0.01850 0.01875 0.02034 0.02237 0.02262 0.05399 0.05433 0.05626 0.05836 0.06099 0.11034 0.13012 0.13506 0.15537 0.16000 0.16000 0.16036 0.16175 0.20585 0.21908 0.23801 0.24286 0.24539 0.25000 0.25000 0.25217 0.26029 0.29643 0.31255 0.33132 0.33258 0.33633 0.33840 0.33924 0.34069 0.36128 0.36446 0.36797 0.36922 0.38979 0.41222 0.42781 0.46027 0.47867 0.48272 0.49114 0.52020 0.87124 1.03557 RFO step: Lambda=-7.76716731D-07. 1 2 0.00074433 0.00000049 0.00000039 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.66429 2.82321 2.64644 2.64007 2.35974 2.68055 1.87947 2.35604 2.77002 2.80280 2.62320 2.62513 2.79239 2.04911 2.88234 2.08842 2.08843 2.04958 2.08866 2.08514 2.08514 2.01398 1.86107 1.88782 2.28398 1.85298 2.14622 1.85616 2.28934 2.13768 2.14434 1.90626 2.23259 1.92786 2.04027 2.31505 1.86453 1.89080 1.89081 1.96504 1.96503 1.88511 1.92670 2.04374 2.31274 1.91385 1.93764 1.93764 1.88964 1.88964 1.89413 2.11882 1.91222 2.25215 -0.00052 -3.14103 -3.14150 -1.02034 1.02052 -0.00004 3.14157 0.00002 3.14159 0.00023 3.14143 -3.14152 0.00016 -0.00002 -3.14152 3.14109 0.00065 -0.00040 -3.14084 0.00003 -3.14157 3.14155 -0.00006 0.00000 -3.14156 3.14151 -0.00005 -3.14104 0.00013 0.00066 -3.14136 3.14159 -1.05432 1.05431 1.06809 -3.12781 -1.01919 -1.06809 1.01918 3.12781 -0.00023 -0.00006 0.00001 -0.00004 -0.00017 0.00000 -0.00012 -0.00009 0.00018 0.00029 0.00000 0.00004 0.00024 0.00003 -0.00007 0.00001 0.00001 0.00004 -0.00003 0.00007 0.00007 -0.00008 0.00012 0.00007 -0.00006 -0.00002 0.00008 0.00001 -0.00004 0.00003 0.00004 -0.00006 0.00002 -0.00004 -0.00002 0.00007 -0.00008 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00002 0.00008 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00018 -0.00014 -0.00004 0.00003 -0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00040 -0.00019 0.00018 0.00019 -0.00022 0.00046 -0.00006 -0.00024 0.00029 0.00042 -0.00006 -0.00006 0.00056 0.00005 0.00001 0.00003 0.00003 0.00004 -0.00002 0.00011 0.00011 -0.00025 -0.00009 0.00027 -0.00022 0.00000 0.00022 -0.00004 -0.00026 0.00031 0.00013 -0.00041 0.00028 0.00006 -0.00040 0.00035 -0.00006 0.00016 0.00016 -0.00011 -0.00011 -0.00003 0.00008 -0.00041 0.00033 0.00005 -0.00003 -0.00003 0.00004 0.00004 -0.00006 0.00032 -0.00034 0.00002 0.00041 -0.00044 0.00001 -0.00006 0.00008 0.00003 0.00000 -0.00002 0.00000 -0.00022 0.00026 0.00001 0.00000 0.00002 0.00000 0.00046 -0.00044 0.00045 -0.00044 -0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00027 0.00025 -0.00029 0.00024 0.00000 0.00006 -0.00006 -0.00010 -0.00004 -0.00016 0.00010 0.00016 0.00004 -0.00081 -0.00002 -0.00016 -0.00026 -0.00013 -0.00044 -0.00021 -0.00003 0.00018 0.00037 0.00003 0.00010 0.00011 0.00001 -0.00024 -0.00001 -0.00001 0.00003 -0.00006 0.00009 0.00009 0.00010 0.00051 0.00036 -0.00017 -0.00002 0.00019 0.00011 -0.00005 -0.00006 0.00005 0.00003 -0.00007 -0.00026 0.00006 0.00020 -0.00041 -0.00019 -0.00019 0.00018 0.00018 0.00039 -0.00035 0.00008 0.00027 0.00030 0.00001 0.00001 -0.00007 -0.00006 -0.00019 0.00038 -0.00037 -0.00002 0.00021 -0.00021 -0.00001 -0.00013 0.00012 0.00001 -0.00001 0.00003 -0.00001 0.00023 -0.00026 0.00006 0.00006 0.00006 0.00006 0.00036 -0.00009 0.00037 -0.00008 -0.00004 -0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 0.00034 -0.00020 0.00034 -0.00019 0.00001 0.00012 -0.00011 0.00040 0.00051 0.00028 -0.00039 -0.00027 -0.00051 -0.00041 -0.00021 0.00002 -0.00007 -0.00035 0.00002 -0.00027 -0.00027 0.00047 0.00079 -0.00002 0.00004 0.00067 0.00006 -0.00023 0.00002 0.00002 0.00008 -0.00009 0.00019 0.00019 -0.00015 0.00041 0.00062 -0.00039 -0.00002 0.00041 0.00007 -0.00031 0.00024 0.00017 -0.00038 0.00021 -0.00020 -0.00034 0.00054 -0.00047 -0.00003 -0.00004 0.00007 0.00008 0.00036 -0.00027 -0.00034 0.00060 0.00035 -0.00003 -0.00002 -0.00003 -0.00003 -0.00025 0.00070 -0.00071 0.00001 0.00062 -0.00065 0.00000 -0.00020 0.00019 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00006 0.00008 0.00007 0.00082 -0.00052 0.00082 -0.00053 -0.00007 -0.00001 -0.00007 0.00000 -0.00005 -0.00002 -0.00004 -0.00001 0.00007 0.00006 0.00006 0.00004 0.00001 0.00018 -0.00017 0.00030 0.00047 0.00012 -0.00029 -0.00012 -0.00047 2.66388 2.82300 2.64645 2.64000 2.35939 2.68057 1.87920 2.35577 2.77050 2.80359 2.62318 2.62517 2.79306 2.04917 2.88210 2.08844 2.08845 2.04966 2.08857 2.08534 2.08534 2.01384 1.86149 1.88844 2.28359 1.85296 2.14663 1.85624 2.28902 2.13793 2.14451 1.90588 2.23280 1.92766 2.03993 2.31560 1.86406 1.89078 1.89077 1.96511 1.96511 1.88547 1.92643 2.04341 2.31335 1.91420 1.93762 1.93761 1.88961 1.88961 1.89388 2.11952 1.91151 2.25215 0.00010 3.14151 -3.14151 -1.02054 1.02072 0.00000 3.14155 0.00003 3.14157 0.00023 3.14143 -3.14145 0.00022 0.00006 -3.14145 -3.14127 0.00013 0.00042 -3.14137 -0.00004 -3.14158 3.14148 -0.00006 -0.00006 -3.14158 3.14146 -0.00007 -3.14097 0.00019 0.00072 -3.14131 -3.14159 -1.05413 1.05415 1.06839 -3.12734 -1.01906 -1.06838 1.01907 3.12735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000068 0.002393 0.000745 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.517811e-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 1 1 2 2 3 4 4 5 6 6 6 7 7 9 10 10 10 11 12 12 12 8 10 9 11 8 13 21 13 7 8 9 11 13 14 12 15 16 17 18 19 20 1.4099 1.494 1.4004 1.3971 1.2487 1.4185 0.9946 1.2468 1.4658 1.4832 1.3881 1.3892 1.4777 1.0843 1.5253 1.1051 1.1051 1.0846 1.1053 1.1034 1.1034 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 8 9 13 7 7 8 6 6 11 1 1 3 2 2 6 1 1 1 12 12 15 2 2 7 10 10 10 18 18 19 4 4 5 1 2 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 10 11 21 8 9 9 11 13 13 3 6 6 6 14 14 12 15 16 15 16 16 7 17 17 18 19 20 19 20 20 5 7 7 115.3927 106.6317 108.164 130.8624 106.168 122.9695 106.3503 131.1693 122.4803 122.8615 109.2206 127.9179 110.4581 116.8991 132.6428 106.8296 108.3351 108.3354 112.5883 112.588 108.0091 110.3918 117.0978 132.5104 109.6554 111.0187 111.0184 108.2681 108.2681 108.5257 121.3994 109.5619 129.0387 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 10 10 8 8 8 11 11 9 9 21 21 8 8 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 1 1 1 15 15 15 16 16 1 1 1 1 1 2 2 2 2 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 8 8 10 10 10 9 9 11 11 13 13 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 3 6 12 15 16 6 14 7 17 5 7 11 13 11 13 1 3 1 3 2 14 2 14 2 17 2 17 4 5 4 5 18 19 20 18 19 20 18 19 -0.0298 180.0323 -179.995 -58.4614 58.4717 -0.0021 179.9985 0.0013 179.9998 0.013 179.9908 -179.996 0.0094 -0.0011 -179.9958 -180.0289 0.0372 -0.023 -179.9569 0.002 -179.9988 179.9974 -0.0034 -0.0001 -179.9983 179.9951 -0.0031 -179.9682 0.0075 0.0379 -179.9864 -180.0002 -60.4079 60.4077 61.1971 -179.2106 -58.395 -61.1973 58.395 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.08259999999996 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.066717 0.000000 2.256874 4.713844 0.000000 5.878750 4.070623 4.681987 0.000000 4.708169 4.722159 2.891351 2.235918 0.000000 2.304788 2.275872 2.438642 3.727807 3.200298 0.000000 3.718432 2.274623 3.175774 2.313890 2.447700 1.450747 0.000000 1.386146 3.692754 1.203483 4.610419 3.322023 1.470151 2.630350 0.000000 2.688429 1.393786 3.670071 4.514028 4.472483 1.376878 2.264288 2.527627 0.000000 1.471077 5.537614 2.676961 7.030694 5.522114 3.682694 5.021213 2.428447 4.156388 0.000000 4.507100 1.390629 4.454087 2.695071 3.672455 2.265963 1.378539 3.702094 2.228310 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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 1.13235 0.85931 0.94689 0.89267 0.98225 1.19210 1.26302 0.14763 0.39399 0.47565 1.13241 0.85925 0.96395 0.87510 1.01453 1.21380 1.19334 0.14203 0.33841 0.44859 1.13246 0.85917 0.97658 0.83967 1.31849 1.08048 1.00866 0.42095 0.17977 0.35719 1.13230 0.85947 0.94700 0.88323 1.01763 1.17470 1.27347 0.23988 0.40154 0.52837 1.13247 0.85917 0.97728 0.83740 1.30444 1.09129 1.01049 0.41556 0.18980 0.35135 1.17425 0.81386 0.75016 0.46525 0.90048 0.91045 0.83865 -0.07309 -0.10997 0.23882 1.17424 0.81395 0.75138 0.42685 0.90164 0.90739 0.84607 -0.11625 -0.08542 0.24486 1.17447 0.81382 0.80132 0.18781 0.85455 0.89023 0.76250 0.07066 0.09488 0.15801 1.17445 0.81397 0.77450 0.53456 0.80505 0.91986 0.82170 0.08924 0.10113 0.20571 1.17442 0.81421 0.75254 0.59136 0.73133 0.87556 0.97950 0.01789 0.08122 0.20373 1.17446 0.81400 0.77610 0.52291 0.89766 0.83092 0.81577 0.11584 0.07588 0.20165 1.17419 0.81434 0.72713 0.67497 0.89703 0.89861 0.93686 0.16242 0.17266 0.22615 1.17452 0.81383 0.80434 0.19989 0.81469 0.92364 0.75435 0.10977 0.13810 0.16119 0.51265 0.19033 0.51350 0.25730 0.51351 0.25730 0.51204 0.18794 0.51078 0.27415 0.51079 0.25896 0.51079 0.25896 0.47147 0.14438 0.6042 2.5641 -0.0009 2.6343 -53.6619 -81.7742 -73.7913 2.1446 -0.0024 0.0027 16.0806 -12.0317 -4.0488 2.1446 -0.0024 0.0027 -31.3413 25.2872 0.0864 -11.8982 -24.6522 0.0285 -6.0493 -2.0058 0.0220 -0.0014 -2275.1363 -932.1510 -81.9861 55.4747 0.0935 10.1363 0.0548 0.1436 0.0444 -513.5865 -465.0148 -153.1915 0.0240 0.0523 -3.5115 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.08259999999996 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096968 0.000000 2.336164 4.746927 0.000000 6.038241 4.090342 4.816500 0.000000 4.831289 4.749174 2.953926 2.325795 0.000000 2.358896 2.290653 2.456712 3.803411 3.230699 0.000000 3.794702 2.287797 3.211944 2.366272 2.461434 1.465833 0.000000 1.409884 3.707190 1.248721 4.757538 3.421494 1.483176 2.682023 0.000000 2.707869 1.400433 3.695547 4.568455 4.508622 1.388140 2.282277 2.523405 0.000000 1.493980 5.590919 2.744626 7.205464 5.646839 3.742836 5.103843 2.454837 4.200825 0.000000 4.567723 1.397066 4.496392 2.703633 3.692468 2.285802 1.389159 3.744172 2.243430 6.006926 0.000000 2.424441 6.213666 4.237003 8.453734 7.077077 4.769115 6.216858 3.731637 4.828808 1.525267 6.904240 0.000000 4.746963 3.695868 3.398027 1.418487 1.246763 2.680279 1.477671 3.408937 3.736582 5.834785 2.513550 7.135575 0.000000 2.588769 2.123925 4.210560 5.652464 5.488926 2.267615 3.357006 2.963691 1.084342 3.984755 3.250246 4.271759 4.794422 0.000000 2.119455 6.028065 2.682243 7.263327 5.554274 4.061183 5.308912 2.703500 4.682577 1.105147 6.310956 2.200618 5.875993 4.583292 0.000000 2.119460 6.027539 2.682023 7.262552 5.554037 4.060884 5.308424 2.703581 4.682219 1.105147 6.310363 2.200615 5.875539 4.583053 1.788268 0.000000 5.652151 2.123334 5.472145 2.573870 4.195777 3.360262 2.267660 4.800761 3.252228 7.090006 1.084590 7.980362 2.949636 4.187553 7.375105 7.374442 0.000000 3.395898 7.301532 4.872901 9.345618 7.802424 5.754179 7.175832 4.588350 5.910178 2.163830 7.941798 1.105270 7.988639 5.376741 2.547678 2.547675 9.023099 0.000000 2.681493 6.074540 4.664815 8.590560 7.375250 4.866214 6.311581 4.015940 4.741611 2.179735 6.871591 1.103411 7.327450 4.077903 3.115328 2.549893 7.924151 1.789894 0.000000 2.681487 6.075062 4.664940 8.591215 7.375427 4.866462 6.311991 4.015884 4.741964 2.179731 6.872135 1.103411 7.327813 4.078170 2.549893 3.115324 7.924768 1.789893 1.791288 0.000000 6.716789 5.077471 5.216243 0.994570 2.381082 4.597651 3.225899 5.369032 5.483926 7.772261 3.695554 9.099754 1.969992 6.567130 7.753538 7.752778 3.530521 9.933093 9.285657 9.286292 0.000000 1.4641158 0.4589659 0.3509953 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= 142 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 23302 LenC2= 4063 LenP2D= 13956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.09D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -684.640152321122 -684.063343777926 0.576808543196 -684.603843603637 -0.540499825711 -684.904564690357 -0.300721086721 -684.909998881673 -0.005434191316 -684.924355830129 -0.014356948456 -684.925049321599 -0.000693491470 -684.925158546476 -0.000109224876 -684.925186010335 -0.000027463859 -684.925190991265 -0.000004980930 -684.925244007279 -0.000053016014 -684.925243818053 0.000000189227 -684.925244175460 -0.000000357407 -684.925244204060 -0.000000028600 -684.925244223186 -0.000000019126 -684.925244225172 -0.000000001986 -684.925244225318 -0.000000000147 -684.925244225312 0.000000000006 -684.925244225313 0.000000000000 -684.925244225 19 6.826760518680e+02 -3.166658607925e+03 1.018640744880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37708320e-01 1.00879576e+00 -3.38183910e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005283386 0.018845665 -0.000020413 -0.000232711 0.001060043 0.000004457 -0.011914763 -0.071290214 0.000005312 -0.026915353 0.016148967 -0.000018768 0.035944239 -0.065905351 0.000016588 -0.005050004 -0.005910070 -0.000010297 0.007191344 -0.002735371 -0.000012872 0.007622947 0.056477648 0.000028714 0.002015942 0.007544548 -0.000005588 -0.001041123 0.001552765 -0.000002042 -0.005126031 0.006005777 -0.000002463 0.008565460 0.002046130 -0.000002065 -0.030217288 0.045547035 0.000013810 0.009757176 0.001591308 -0.000000800 0.003226346 -0.002836781 -0.001082726 0.003227980 -0.002836081 0.001084613 -0.009564430 -0.001701083 0.000001988 0.004591560 -0.003017371 0.000000760 -0.001135532 0.000267405 -0.004082812 -0.001135204 0.000269745 0.004083519 0.004906062 -0.001124711 0.000001086 0.071290214 0.017417224 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -684.937154584344 -684.937238481008 -0.000083896664 -684.937238104876 0.000000376132 -684.937312001456 -0.000073896580 -684.937309079686 0.000002921770 -684.937312281000 -0.000003201314 -684.937312362039 -0.000000081039 -684.937312368707 -0.000000006669 -684.937312368942 -0.000000000235 -684.937312369001 -0.000000000059 -684.937312369010 -0.000000000009 -684.937312369013 -0.000000000004 -684.937312369 12 6.819487582415e+02 -3.142065593845e+03 1.006808834444e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.865896 -18.811322 -18.806103 -18.770375 -18.763330 -10.048715 -10.038859 -9.987548 -9.985969 -9.959306 -9.954353 -9.953341 -9.899830 -1.056795 -1.017751 -1.008048 -0.939167 -0.932204 -0.779318 -0.729411 -0.701304 -0.636895 -0.607057 -0.561208 -0.547720 -0.514034 -0.499576 -0.462943 -0.441234 -0.429419 -0.423070 -0.412604 -0.406363 -0.396678 -0.395424 -0.379506 -0.363340 -0.355824 -0.351084 -0.341617 -0.325276 -0.307332 -0.281048 -0.273950 -0.258803 -0.245285 -0.240637 -0.222544 -0.095594 -0.086789 -0.008026 0.035356 0.049207 0.054960 0.068661 0.084911 0.096679 0.104896 0.113953 0.128851 0.142186 0.150174 0.159367 0.166150 0.186021 0.186102 0.196656 0.208279 0.224882 0.227122 0.249172 0.259401 0.266756 0.273909 0.274311 0.279966 0.289724 0.292135 0.313041 0.315881 0.331164 0.338962 0.347342 0.364183 0.371241 0.396340 0.420083 0.427246 0.436608 0.452074 0.455291 0.476449 0.494224 0.504106 0.537021 0.598851 0.614443 0.620583 0.630088 0.683175 0.696179 0.729308 0.732365 0.745351 0.768600 0.791395 0.801750 0.821342 0.834236 0.844867 0.858430 0.890575 0.920406 0.926890 0.952407 0.976042 0.979885 1.038321 1.060670 1.069152 1.076255 1.084629 1.104484 1.142120 1.168653 1.241998 1.269376 1.292002 1.580907 1.652348 1.686181 1.726329 1.749322 22.251806 22.471107 22.499286 22.513519 22.545163 22.600539 22.620039 22.715250 41.447175 41.450257 41.511150 41.541305 41.553146 29.115785 29.116503 29.115930 29.116632 29.116586 15.956939 15.956247 15.955010 15.954869 15.959832 15.953528 15.952808 15.956596 2.506050 2.507146 2.485818 2.852515 2.816333 1.819953 1.725015 1.625447 1.840230 1.755837 1.639008 1.550603 1.780352 1.669623 1.865750 1.216671 1.368866 1.441576 2.145887 2.054406 2.359688 1.698456 1.451005 1.683554 1.793492 1.621414 2.300060 1.217008 2.081547 2.156459 2.045276 2.196314 2.418446 1.444685 2.612622 2.041771 2.070621 2.203847 1.654457 2.227865 2.216186 2.136829 1.206737 1.384690 1.417677 1.231323 2.470116 2.694760 1.659970 1.105567 1.427205 1.691515 1.202477 1.831813 1.501794 1.058260 1.136608 1.693730 1.112730 1.451717 2.214497 2.022749 1.654022 1.259618 1.746250 2.111836 1.250665 2.400759 2.154808 2.359183 1.971448 1.378743 1.809902 1.428237 1.702437 2.588107 1.960299 2.490470 2.357033 1.547600 2.545601 3.558966 2.997693 3.154921 2.679916 1.956908 2.710528 2.117885 2.667621 2.607582 2.514956 2.646774 2.844462 2.678371 2.632000 2.807129 2.703325 3.001929 2.758427 2.859499 2.774947 2.837731 2.894962 2.808585 2.853648 2.469749 2.691347 2.638192 2.945438 2.886733 2.928756 2.839525 3.060174 2.688080 2.951821 4.805538 5.221690 5.048635 5.227229 5.400079 57.411968 57.402659 57.406730 57.396594 57.400386 57.393900 57.387186 57.385568 105.849189 105.851932 105.848926 105.841538 105.840389 6.819487582415D+02 PT611S 2018-03-15T18:40:53.000+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 O O O O O C C C C C C C C H H H H H H H H -0.285862 -0.181408 -0.173429 -0.457593 -0.169233 0.091140 0.135285 0.191760 -0.240167 -0.221767 -0.225201 -0.684363 0.105675 0.297022 0.229195 0.229192 0.300022 0.215073 0.230253 0.230251 0.384153 0.00000 -10.04872 -10.03886 -9.98755 -9.98597 -9.95931 -9.95435 -9.95334 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0.47672 1.13242 0.85925 0.96339 0.88028 1.00853 1.21222 1.19498 0.14751 0.34168 0.44869 1.13256 0.85909 0.98064 0.85953 1.31529 1.04937 1.00282 0.43544 0.19708 0.36929 1.13237 0.85939 0.95208 0.89490 1.00809 1.15793 1.27590 0.25076 0.39207 0.52730 1.13257 0.85909 0.98163 0.85807 1.28526 1.07462 1.00530 0.42221 0.21190 0.36405 1.17429 0.81390 0.74892 0.48239 0.89104 0.90386 0.83451 -0.08512 -0.11929 0.23884 1.17428 0.81398 0.75049 0.44511 0.89221 0.90145 0.84077 -0.12066 -0.09731 0.24517 1.17458 0.81384 0.79924 0.24696 0.83927 0.87125 0.74729 0.06703 0.08307 0.16961 1.17447 0.81400 0.77363 0.54388 0.80436 0.91200 0.81657 0.08930 0.09533 0.20962 1.17444 0.81422 0.75083 0.59765 0.72632 0.86778 0.97948 0.01832 0.08947 0.19937 1.17448 0.81402 0.77528 0.53230 0.89840 0.82225 0.81117 0.11164 0.07072 0.20597 1.17422 0.81436 0.72600 0.68277 0.88490 0.90057 0.93503 0.15311 0.17517 0.22862 1.17461 0.81385 0.80183 0.25734 0.80249 0.90507 0.73851 0.10903 0.12798 0.17331 0.50612 0.19690 0.51271 0.25603 0.51271 0.25602 0.50568 0.19440 0.50710 0.27786 0.50888 0.26226 0.50888 0.26226 0.47235 0.14106 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O O C C C C C C C C H H H H H H H H -0.296206 -0.188937 -0.201122 -0.450789 -0.194700 0.116668 0.154502 0.187867 -0.233167 -0.217902 -0.216227 -0.674744 0.095977 0.296983 0.231263 0.231269 0.299924 0.215038 0.228855 0.228857 0.386591 0.00000 2.94320890e-01 1.06337983e+00 -5.56311094e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7481 2.7028 -0.0014 2.8045 -51.9454 -82.6045 -74.2650 1.9079 -0.0014 0.0050 17.6596 -12.9996 -4.6600 1.9079 -0.0014 0.0050 -21.4544 24.4745 0.0553 -9.5604 -26.8712 0.0010 -4.1517 -1.9875 0.0043 -0.0089 -2362.8023 -936.7668 -82.9227 47.0408 0.0928 3.1860 0.1157 0.1132 0.0760 -538.2732 -488.1624 -153.9751 0.0595 0.0696 -4.9303 0 -684.9373124 3.827E-9 1.131E-4 13.1294455,-9.6648569,-3.4645887,1.4184435,-0.0010047,0.0037511 C01 [X(C8H8O5)] 0.2943209 1.0633798 -0.0005563 @ -0.000148579 -0.000038814 0.000037875 -0.000014688 -0.000112958 -0.000005566 -0.000005228 0.000172886 0.000048669 -0.000011936 -0.000030124 0.000014309 0.000054970 0.000118995 0.000021685 0.000000971 0.000268029 0.000034690 -0.000040358 0.000196229 0.000022271 0.000409622 -0.000357332 -0.000130999 0.000039014 -0.000008151 0.000006909 0.000002528 -0.000033992 0.000002989 -0.000052769 0.000027407 0.000001119 -0.000056976 -0.000152899 0.000001601 -0.000151010 -0.000441966 -0.000053172 0.000000545 0.000054607 -0.000000896 -0.000007191 0.000011809 0.000019536 -0.000010500 0.000012734 -0.000020198 -0.000023583 0.000061748 -0.000001414 -0.000013506 0.000025183 -0.000000397 -0.000001407 0.000049271 -0.000049922 -0.000001320 0.000049138 0.000049710 0.000031402 0.000128201 0.000001200 176.08259999999996 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000271570 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.08259999999996 0 1 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4360.inp" -scrdir="/scratch/" chk=000271570-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271570 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000441 0.000113 0.004558 0.001497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.056667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 768.3706673356 146 344 146 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 21 21 21 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 0 176.08259999999996 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.096967 0.000000 2.336164 4.746927 0.000000 6.038241 4.090342 4.816500 0.000000 4.831289 4.749174 2.953926 2.325795 0.000000 2.358895 2.290653 2.456711 3.803412 3.230699 0.000000 3.794702 2.287797 3.211943 2.366272 2.461435 1.465833 0.000000 1.409883 3.707190 1.248722 4.757539 3.421495 1.483175 2.682023 0.000000 2.707868 1.400433 3.695547 4.568455 4.508622 1.388140 2.282277 2.523404 0.000000 1.493981 5.590919 2.744626 7.205465 5.646839 3.742836 5.103844 2.454837 4.200825 0.000000 4.567723 1.397066 4.496393 2.703633 3.692468 2.285803 1.389159 3.744172 2.243430 6.006927 0.000000 2.424440 6.213666 4.237003 8.453734 7.077077 4.769114 6.216858 3.731636 4.828808 1.525266 6.904240 0.000000 4.746963 3.695867 3.398027 1.418488 1.246763 2.680279 1.477670 3.408937 3.736581 5.834785 2.513550 7.135574 0.000000 2.588769 2.123925 4.210561 5.652465 5.488926 2.267615 3.357007 2.963691 1.084343 3.984756 3.250247 4.271758 4.794422 0.000000 2.119456 6.028065 2.682243 7.263328 5.554275 4.061182 5.308912 2.703501 4.682577 1.105146 6.310956 2.200618 5.875993 4.583292 0.000000 2.119460 6.027539 2.682023 7.262553 5.554038 4.060884 5.308424 2.703581 4.682219 1.105147 6.310364 2.200614 5.875539 4.583053 1.788268 0.000000 5.652151 2.123334 5.472145 2.573870 4.195777 3.360263 2.267661 4.800761 3.252228 7.090007 1.084590 7.980362 2.949636 4.187553 7.375106 7.374442 0.000000 3.395898 7.301531 4.872901 9.345618 7.802424 5.754178 7.175831 4.588350 5.910178 2.163829 7.941798 1.105270 7.988638 5.376740 2.547678 2.547675 9.023099 0.000000 2.681494 6.074541 4.664815 8.590561 7.375250 4.866214 6.311581 4.015940 4.741612 2.179735 6.871592 1.103411 7.327450 4.077903 3.115329 2.549893 7.924151 1.789893 0.000000 2.681487 6.075062 4.664940 8.591216 7.375428 4.866462 6.311991 4.015884 4.741964 2.179731 6.872136 1.103410 7.327813 4.078170 2.549893 3.115324 7.924769 1.789892 1.791288 0.000000 6.716789 5.077471 5.216243 0.994570 2.381081 4.597651 3.225899 5.369032 5.483925 7.772261 3.695554 9.099754 1.969992 6.567131 7.753538 7.752778 3.530522 9.933093 9.285657 9.286292 0.000000 C8H8O5 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 0 176.08259999999996 AuxInfo=1/0/N:12,10,11,9,7,6,13,8,4,5,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1/rA:21OOO1OO1C3C3C3C3CC3CC3HHHHHHHH/rB:;;;;;s6;s1s3s6;s2s6;s1;s2s7;s10;s4s5s7;s9;s10;s10;s11;s12;s12;s12;s4;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4641158 0.4589658 0.3509953 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= 23302 LenC2= 4063 LenP2D= 13956. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.09D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -684.645966764822 -683.954467137956 0.691499626866 -684.550486498042 -0.596019360086 -684.917481581673 -0.366995083631 -684.921743004214 -0.004261422541 -684.936231429843 -0.014488425629 -684.937111529948 -0.000880100106 -684.937227250841 -0.000115720893 -684.937265269111 -0.000038018270 -684.937273438140 -0.000008169028 -684.937321137024 -0.000047698884 -684.937320966796 0.000000170227 -684.937321277864 -0.000000311068 -684.937321321678 -0.000000043813 -684.937321349412 -0.000000027734 -684.937321351508 -0.000000002096 -684.937321351702 -0.000000000194 -684.937321351721 -0.000000000019 -684.937321351710 0.000000000011 -684.937321352 19 6.819487073254e+02 -3.142065421573e+03 1.006808725560e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177125. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.13D-15 1.52D-09 XBig12= 3.04D+02 9.01D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.13D-15 1.52D-09 XBig12= 2.12D+02 2.78D+00. 63 vectors produced by pass 2 Test12= 7.13D-15 1.52D-09 XBig12= 1.73D+00 1.68D-01. 63 vectors produced by pass 3 Test12= 7.13D-15 1.52D-09 XBig12= 1.89D-03 6.72D-03. 51 vectors produced by pass 4 Test12= 7.13D-15 1.52D-09 XBig12= 4.50D-07 1.10D-04. 14 vectors produced by pass 5 Test12= 7.13D-15 1.52D-09 XBig12= 3.36D-11 1.11D-06. 2 vectors produced by pass 6 Test12= 7.13D-15 1.52D-09 XBig12= 9.14D-15 2.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 135.571 0.701 115.497 0.008 0.002 51.663 204.298 10.951 284.125 0.027 0.009 77.437 (Enter /mnt/data/applications/G09/g09/l716.exe) PT695.900S 2018-03-15T18:43:53.000+01:00 -18.86590 -18.81132 -18.80611 -18.77037 -18.76334 -10.04871 -10.03887 -9.98755 -9.98597 -9.95931 -9.95436 -9.95334 -9.89983 -1.05680 -1.01775 -1.00805 -0.93917 -0.93221 -0.77932 -0.72941 -0.70130 -0.63689 -0.60706 -0.56121 -0.54772 -0.51403 -0.49958 -0.46294 -0.44124 -0.42942 -0.42307 -0.41260 -0.40636 -0.39668 -0.39542 -0.37951 -0.36334 -0.35583 -0.35108 -0.34162 -0.32528 -0.30734 -0.28105 -0.27395 -0.25881 -0.24529 -0.24064 -0.22255 -0.09559 -0.08679 -0.00803 0.03536 0.04921 0.05496 0.06866 0.08491 0.09667 0.10490 0.11395 0.12885 0.14219 0.15016 0.15937 0.16614 0.18601 0.18610 0.19665 0.20826 0.22488 0.22712 0.24917 0.25941 0.26676 0.27391 0.27429 0.27996 0.28972 0.29213 0.31304 0.31588 0.33116 0.33896 0.34732 0.36418 0.37124 0.39635 0.42009 0.42725 0.43660 0.45207 0.45528 0.47645 0.49422 0.50411 0.53702 0.59885 0.61445 0.62058 0.63008 0.68317 0.69619 0.72931 0.73237 0.74534 0.76860 0.79139 0.80175 0.82134 0.83423 0.84487 0.85843 0.89058 0.92041 0.92688 0.95240 0.97604 0.97988 1.03833 1.06067 1.06915 1.07626 1.08462 1.10448 1.14212 1.16865 1.24200 1.26938 1.29200 1.58091 1.65235 1.68618 1.72633 1.74932 22.25180 22.47111 22.49928 22.51352 22.54516 22.60054 22.62004 22.71525 41.44718 41.45026 41.51115 41.54131 41.55314 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 O O O O O C C C C C C C C H H H H H H H H -0.296200 -0.188937 -0.201083 -0.450788 -0.194700 0.116685 0.154462 0.187798 -0.233125 -0.217875 -0.216211 -0.674775 0.095980 0.296962 0.231259 0.231265 0.299920 0.215048 0.228861 0.228863 0.386593 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 O O C C C C C C C C -0.296200 -0.188937 -0.201083 -0.064195 -0.194700 0.116685 0.154462 0.187798 0.063837 0.244649 0.083708 -0.002005 0.095980 0.00000 -3.26523379e-01 1.05392708e+00 3.27413690e-04 1.35570656e+02 7.00997048e-01 1.15496513e+02 8.08551854e-03 2.11901030e-03 5.16627510e+01 -44.1024 -5.6348 -4.2228 -0.0006 -0.0005 0.0005 4.5591 31.8212 65.2751 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 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