Gaussian 09 GINC-KIMIK2065 CBGUSER 000200165 EM64L-G09RevD.01 5-Nov-2017 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 187.08986099999993 0 1 AuxInfo=1/0/N:11,8,9,10,7,6,3,4,5,2,1/E:(2,3,4)(7,8,9)/CRV:10.4,11.1/rA:20S1P4OOOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s7;s4s7;s5s7;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4145.inp" -scrdir="/scratch/" chk=000200165.chk nprocshared=4 mem=3GB #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 000200165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 3 4 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 2 3 4 5 8 9 10 11 20 8 9 10 11 12 13 14 15 16 17 18 19 1.8618 1.6629 1.656 1.656 1.4445 1.4479 1.4479 1.4395 0.9797 1.5459 1.5474 1.5474 1.5385 1.108 1.108 1.1062 1.1107 1.1107 1.1062 1.1056 1.1056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 11 8 8 8 9 9 10 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 7 7 16 6 6 6 7 7 18 2 2 2 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 10 20 9 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 114.6695 115.5971 115.597 102.8708 102.8727 103.483 113.6541 113.4901 113.4905 110.1807 109.351 109.3507 110.0091 108.6667 109.7201 109.7205 111.4749 105.0692 105.0699 112.6783 112.6784 109.3327 111.6029 105.0897 105.7226 112.83 111.7261 109.4305 111.6026 105.7204 105.0909 111.7263 112.8302 109.4313 104.7448 109.1807 109.1818 111.8893 111.8893 109.7897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 20 20 20 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 7 12 13 7 14 15 7 16 17 7 18 19 3 12 13 3 12 13 3 12 13 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 -179.9964 -53.6523 53.6582 179.728 53.9819 -52.8634 -179.7171 -53.9696 52.8743 -0.0062 -122.3499 122.338 -0.8283 -123.4428 120.8457 0.81 -120.8628 123.4253 179.9967 -60.0219 60.0147 59.4401 177.2917 -58.4123 -59.433 58.4185 -177.2854 -179.9965 -62.145 62.151 -59.0758 58.9909 -177.2095 60.2209 178.2877 -57.9128 -179.8153 -61.7486 62.051 59.0871 177.218 -58.9811 -60.2098 57.9211 -178.2781 179.8267 -62.0425 61.7584 -179.9918 61.8522 -61.8345 -59.6512 -177.8073 58.506 59.6678 -58.4882 177.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 120 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 4026 LenP2D= 13590. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 3.38D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00861 0.01092 0.01105 0.01169 0.04036 0.04232 0.04282 0.05326 0.05356 0.05384 0.05502 0.05790 0.05847 0.05948 0.07718 0.08788 0.08808 0.11243 0.11462 0.11704 0.11748 0.11830 0.12012 0.12042 0.13173 0.13284 0.13510 0.15802 0.17195 0.19842 0.19863 0.22419 0.23335 0.27059 0.27157 0.27900 0.32050 0.32522 0.32732 0.32814 0.32835 0.33002 0.33004 0.33073 0.33106 0.34036 0.34150 0.38004 0.39433 0.39890 0.41493 0.44114 0.51528 RFO step: Lambda=-5.97983152D-06. 1 2 0.00085336 0.00000034 0.00000042 0.00000028 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 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.81911 3.32255 3.30611 3.30606 2.82756 2.83818 2.83821 2.77443 1.86869 2.93941 2.93810 2.93811 2.91103 2.09085 2.09086 2.08994 2.08192 2.08189 2.08993 2.10096 2.10094 2.04092 2.05012 2.05012 1.75432 1.75427 1.76110 1.98803 1.98913 1.98918 1.92212 1.91743 1.91762 1.89224 1.91958 1.90834 1.90836 1.96272 1.85706 1.85705 1.93645 1.93632 1.91077 1.96060 1.85454 1.86662 1.93189 1.93073 1.91683 1.96054 1.86666 1.85459 1.93066 1.93210 1.91666 1.86844 1.93926 1.93913 1.91138 1.91134 1.89409 -3.14155 -0.90143 0.90156 3.13567 0.90156 -0.89590 -3.13585 -0.90179 0.89572 -0.00009 -2.12355 2.12321 -0.00266 -2.11757 2.11883 0.00300 -2.11839 2.11816 3.14148 -1.05540 1.05530 1.05712 3.13474 -1.02040 -1.05693 1.02069 -3.13445 -3.14157 -1.06395 1.06409 -1.05622 1.01372 -3.14066 1.05666 3.12660 -1.02778 -3.13084 -1.06090 1.06791 1.05591 3.14032 -1.01419 -1.05685 1.02756 -3.12695 3.13067 -1.06811 1.06057 3.14100 1.03684 -1.03822 -1.05200 3.12704 1.05197 1.05055 -1.05360 -3.12867 0.00077 -0.00071 -0.00078 -0.00077 0.00018 0.00019 0.00019 -0.00010 -0.00010 -0.00021 -0.00009 -0.00010 0.00062 -0.00002 -0.00002 -0.00001 -0.00007 -0.00005 -0.00001 -0.00011 -0.00011 -0.00011 -0.00007 -0.00007 0.00010 0.00010 0.00011 0.00004 0.00006 0.00006 0.00015 -0.00004 -0.00004 0.00002 -0.00006 0.00006 0.00006 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00004 -0.00010 -0.00001 0.00001 0.00008 0.00007 -0.00005 -0.00010 0.00001 -0.00001 0.00007 0.00008 -0.00005 0.00035 -0.00018 -0.00017 -0.00002 -0.00002 0.00003 0.00000 -0.00008 0.00008 -0.00004 0.00007 -0.00009 0.00004 -0.00007 0.00009 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00002 0.00004 0.00000 0.00009 -0.00010 -0.00006 -0.00007 -0.00005 0.00006 0.00005 0.00007 0.00000 -0.00001 0.00001 0.00005 0.00003 0.00006 -0.00006 -0.00008 -0.00004 0.00001 -0.00001 0.00003 -0.00005 -0.00006 -0.00002 0.00005 0.00004 0.00008 -0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00069 0.00005 -0.00001 -0.00001 0.00007 0.00008 0.00008 -0.00012 -0.00009 -0.00015 -0.00021 -0.00021 -0.00019 -0.00001 -0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00005 -0.00005 -0.00013 -0.00012 -0.00011 0.00019 0.00019 0.00007 -0.00020 -0.00024 -0.00024 0.00011 0.00009 0.00009 0.00011 0.00005 -0.00018 -0.00017 -0.00001 -0.00014 -0.00013 0.00011 0.00011 0.00004 0.00005 -0.00004 -0.00025 0.00014 0.00010 -0.00002 0.00004 -0.00024 -0.00004 0.00010 0.00014 -0.00002 -0.00045 0.00011 0.00010 -0.00006 -0.00007 0.00036 0.00000 -0.00008 0.00008 -0.00009 0.00000 -0.00026 0.00008 -0.00001 0.00025 0.00001 -0.00003 0.00005 0.00012 -0.00006 0.00010 -0.00010 -0.00009 0.00007 -0.00001 -0.00030 0.00029 0.00008 -0.00002 0.00018 -0.00010 -0.00020 0.00000 -0.00001 -0.00011 0.00009 -0.00018 -0.00010 0.00003 0.00002 0.00009 0.00023 -0.00026 -0.00019 -0.00005 0.00017 -0.00004 0.00010 -0.00003 -0.00024 -0.00010 0.00026 0.00005 0.00018 0.00013 0.00030 -0.00006 0.00020 0.00037 0.00001 0.00005 0.00022 -0.00014 0.00205 -0.00196 -0.00218 -0.00218 0.00054 0.00061 0.00060 -0.00038 -0.00030 -0.00069 -0.00021 -0.00024 0.00209 -0.00007 -0.00008 -0.00006 -0.00019 -0.00014 -0.00005 -0.00039 -0.00039 -0.00072 -0.00027 -0.00027 0.00059 0.00058 0.00039 -0.00018 -0.00023 -0.00026 0.00101 -0.00041 -0.00042 0.00024 -0.00029 0.00048 0.00042 0.00017 -0.00040 -0.00044 0.00048 0.00044 -0.00032 0.00018 -0.00051 -0.00047 0.00064 0.00049 -0.00042 0.00021 -0.00046 -0.00057 0.00048 0.00064 -0.00038 0.00130 -0.00108 -0.00090 0.00016 0.00021 0.00033 -0.00002 -0.00036 0.00032 -0.00067 -0.00004 -0.00088 0.00059 -0.00005 0.00080 0.00004 -0.00038 0.00039 0.00047 -0.00009 0.00087 -0.00034 -0.00075 0.00020 0.00011 0.00048 -0.00044 -0.00047 -0.00054 -0.00033 0.00042 0.00035 0.00057 0.00002 -0.00006 0.00016 0.00009 -0.00001 0.00023 -0.00088 -0.00098 -0.00074 -0.00025 -0.00035 -0.00011 -0.00017 -0.00029 -0.00001 0.00079 0.00067 0.00095 0.00013 0.00001 0.00028 -0.00032 0.00012 -0.00050 -0.00039 0.00005 -0.00057 -0.00020 0.00024 -0.00038 0.00274 -0.00191 -0.00219 -0.00219 0.00062 0.00069 0.00068 -0.00051 -0.00039 -0.00085 -0.00042 -0.00045 0.00189 -0.00008 -0.00009 -0.00007 -0.00014 -0.00009 -0.00007 -0.00044 -0.00044 -0.00085 -0.00038 -0.00038 0.00079 0.00077 0.00046 -0.00038 -0.00047 -0.00049 0.00112 -0.00032 -0.00033 0.00035 -0.00024 0.00030 0.00025 0.00016 -0.00054 -0.00057 0.00059 0.00055 -0.00029 0.00022 -0.00055 -0.00071 0.00078 0.00059 -0.00043 0.00025 -0.00070 -0.00061 0.00058 0.00078 -0.00040 0.00085 -0.00097 -0.00080 0.00009 0.00015 0.00069 -0.00003 -0.00044 0.00040 -0.00076 -0.00004 -0.00114 0.00067 -0.00006 0.00105 0.00005 -0.00041 0.00045 0.00059 -0.00014 0.00097 -0.00044 -0.00083 0.00027 0.00010 0.00018 -0.00015 -0.00039 -0.00056 -0.00014 0.00033 0.00015 0.00057 0.00001 -0.00017 0.00025 -0.00009 -0.00012 0.00026 -0.00086 -0.00089 -0.00051 -0.00051 -0.00054 -0.00016 0.00000 -0.00033 0.00009 0.00077 0.00043 0.00085 0.00039 0.00005 0.00047 -0.00019 0.00042 -0.00056 -0.00019 0.00042 -0.00056 -0.00014 0.00047 -0.00052 3.82185 3.32064 3.30392 3.30387 2.82818 2.83887 2.83889 2.77393 1.86830 2.93856 2.93768 2.93766 2.91293 2.09078 2.09077 2.08986 2.08179 2.08179 2.08986 2.10052 2.10050 2.04007 2.04974 2.04974 1.75511 1.75504 1.76155 1.98765 1.98866 1.98869 1.92324 1.91711 1.91729 1.89259 1.91934 1.90864 1.90862 1.96288 1.85651 1.85648 1.93704 1.93687 1.91048 1.96082 1.85399 1.86591 1.93267 1.93132 1.91640 1.96079 1.86596 1.85397 1.93124 1.93288 1.91626 1.86930 1.93829 1.93833 1.91147 1.91148 1.89479 -3.14158 -0.90188 0.90196 3.13490 0.90152 -0.89704 -3.13518 -0.90185 0.89677 -0.00004 -2.12396 2.12365 -0.00207 -2.11772 2.11980 0.00256 -2.11923 2.11843 3.14158 -1.05522 1.05515 1.05674 3.13418 -1.02054 -1.05660 1.02084 -3.13388 -3.14156 -1.06413 1.06434 -1.05631 1.01361 -3.14039 1.05580 3.12572 -1.02829 -3.13135 -1.06144 1.06775 1.05591 3.13999 -1.01410 -1.05609 1.02799 -3.12610 3.13105 -1.06806 1.06104 3.14081 1.03726 -1.03879 -1.05219 3.12746 1.05141 1.05041 -1.05314 -3.12919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000775 0.000169 0.003787 0.000853 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.601832e-06 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 2 2 2 3 4 5 6 6 7 7 7 7 8 8 9 9 10 10 11 11 2 3 4 5 8 9 10 11 20 8 9 10 11 12 13 14 15 16 17 18 19 2.021 1.7582 1.7495 1.7495 1.4963 1.5019 1.5019 1.4682 0.9889 1.5555 1.5548 1.5548 1.5405 1.1064 1.1064 1.1059 1.1017 1.1017 1.1059 1.1118 1.1118 -DE/DX = 0.0008|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-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 = -0.0001|-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 A34 A35 A36 A37 A38 A39 A40 1 1 1 3 3 4 2 2 2 11 8 8 8 9 9 10 3 3 3 7 7 12 4 4 4 7 7 14 5 5 5 7 7 16 6 6 6 7 7 18 2 2 2 2 2 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 4 5 4 5 5 8 9 10 20 9 10 11 10 11 11 7 12 13 12 13 13 7 14 15 14 15 15 7 16 17 16 17 17 7 18 19 18 19 19 116.9362 117.4635 117.4633 100.5153 100.5125 100.9034 113.9058 113.9688 113.9718 110.1294 109.8605 109.8717 108.4174 109.9836 109.3396 109.3412 112.4553 106.4015 106.4012 110.9501 110.9428 109.4791 112.3341 106.2575 106.9493 110.6893 110.6229 109.8264 112.3307 106.952 106.26 110.6187 110.7011 109.8167 107.0538 111.1117 111.104 109.5141 109.5116 108.5235 -DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 20 20 20 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 8 8 8 9 9 9 10 10 10 7 12 13 7 14 15 7 16 17 7 18 19 3 12 13 3 12 13 3 12 13 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 -179.9977 -51.6483 51.6553 179.6604 51.6557 -51.3315 -179.671 -51.6686 51.3208 -0.0051 -121.6703 121.6508 -0.1524 -121.3281 121.3999 0.1719 -121.3749 121.3618 179.9935 -60.4698 60.4642 60.5688 179.6073 -58.4645 -60.5575 58.4811 -179.5907 -179.9987 -60.9601 60.9681 -60.5167 58.0821 -179.9463 60.5423 179.1411 -58.8873 -179.3839 -60.7851 61.1865 60.499 179.9269 -58.1086 -60.5532 58.8746 -179.1609 179.3739 -61.1982 60.7663 179.9658 59.4067 -59.4858 -60.275 179.1659 60.2734 60.1921 -60.367 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-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 0 187.08986099999993 AuxInfo=1/0/N:11,8,9,10,7,6,3,4,5,2,1/E:(2,3,4)(7,8,9)/CRV:10.4,11.1/rA:20S1P4OOOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s7;s4s7;s5s7;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.861832 0.000000 2.969168 1.662866 0.000000 2.978727 1.655986 2.595034 0.000000 2.978720 1.655979 2.595062 2.600638 0.000000 6.593870 4.785868 4.831344 4.135668 4.135724 0.000000 4.540680 2.678953 2.472139 2.478032 2.478028 2.359350 0.000000 4.267080 2.603680 1.444500 2.940032 2.940133 3.743801 1.545917 0.000000 4.274161 2.598099 2.939024 1.447903 2.938508 2.810866 1.547403 2.523809 0.000000 4.274161 2.598102 2.938944 2.938626 1.447905 2.811052 1.547400 2.523802 2.514288 0.000000 6.079153 4.217408 3.814336 3.816649 3.816651 1.439544 1.538473 2.526728 2.523475 2.523479 0.000000 4.848361 3.311697 2.036278 3.948316 3.299812 4.121225 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0.000000 6.956067 4.988732 4.954899 4.257914 4.257374 0.000000 4.828994 2.808043 2.536988 2.539241 2.539209 2.419721 0.000000 4.561306 2.731732 1.496280 3.018789 3.018782 3.788755 1.555469 0.000000 4.566868 2.729723 3.018835 1.501900 3.021202 2.874034 1.554774 2.545588 0.000000 4.566893 2.729759 3.018948 3.021144 1.501917 2.873169 1.554779 2.545767 2.546941 0.000000 6.369346 4.348446 3.862875 3.876560 3.876565 1.468167 1.540452 2.511280 2.525200 2.525230 0.000000 5.155730 3.443569 2.097135 4.027976 3.368964 4.113799 2.207803 1.106431 3.517774 2.788241 2.771345 0.000000 5.155603 3.443428 2.097135 3.368729 4.027876 4.114091 2.207713 1.106435 2.787773 3.517853 2.771303 1.806886 0.000000 5.155617 3.436515 3.360205 2.099724 4.026164 3.284107 2.203504 2.780394 1.105946 3.516166 2.783052 3.805151 2.564233 0.000000 5.166916 3.441214 4.024639 2.105756 3.372301 2.529303 2.199478 3.511045 1.101707 2.786153 2.783569 4.373105 3.804771 1.806484 0.000000 5.166762 3.441071 4.024622 3.371943 2.105791 2.528358 2.199414 3.511125 2.785978 1.101686 2.783630 3.805227 4.373024 3.809065 2.571094 0.000000 5.155897 3.436814 3.360754 4.026291 2.099769 3.282642 2.203658 2.781015 3.516258 1.105943 2.783113 2.565246 3.805744 4.374122 3.809187 1.806358 0.000000 6.816725 4.831681 4.133889 4.705605 4.156361 2.137151 2.180188 2.734520 3.494803 2.760298 1.111778 2.528162 3.106667 3.797382 3.804231 3.136006 2.555383 0.000000 6.816659 4.831612 4.134334 4.155790 4.705559 2.137049 2.180149 2.735150 2.759430 3.494808 1.111770 3.107625 2.528800 2.554398 3.134651 3.803843 3.797894 1.804840 0.000000 7.934033 5.954417 5.801409 5.200741 5.200349 0.988871 3.297637 4.527820 3.770785 3.770183 2.032892 4.736414 4.736649 4.014158 3.401865 3.401271 4.013000 2.422364 2.422212 0.000000 2.0490321 0.5241693 0.5135966 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 4278 NPrTT= 20759 LenC2= 3986 LenP2D= 13397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 139 139 139 139 139 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1235.03794833394 -1235.08724663004 -0.049298296099 -1235.30036966765 -0.213123037610 -1235.30026222179 0.000107445861 -1235.30751195020 -0.007249728414 -1235.30758404110 -0.000072090902 -1235.30764295951 -0.000058918411 -1235.30764485113 -0.000001891615 -1235.30743365240 0.000211198726 -1235.30743386375 -0.000000211348 -1235.30743383403 0.000000029717 -1235.30743399253 -0.000000158499 -1235.30743399578 -0.000000003246 -1235.30743399601 -0.000000000233 -1235.30743399602 -0.000000000007 -1235.30743399603 -0.000000000009 -1235.30743400 16 1.232210545875e+03 -4.791333386985e+03 1.388360296798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.66437530e+00 9.29942158e-01 -4.78355497e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 15 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.098652162 -0.014508029 0.000048210 0.004702886 -0.000081122 0.000005954 0.007472183 0.028482263 -0.000221739 0.000305454 -0.014560742 0.026081454 0.000269016 -0.014946560 -0.025866308 -0.005746517 -0.019234821 0.000141579 -0.012397801 0.007797154 -0.000028659 -0.017574662 0.018735786 -0.000123216 -0.024055357 -0.009944937 0.013659169 -0.024067633 -0.010147895 -0.013483448 0.003376957 0.001017799 -0.000012493 -0.006492092 -0.001263947 0.001515691 -0.006500343 -0.001299484 -0.001491550 -0.005918490 0.001649479 -0.002248078 -0.003313423 0.007498551 -0.001002904 -0.003324907 0.007515582 0.000896018 -0.005918021 0.001677077 0.002214435 0.004156720 0.006704091 -0.001862875 0.004157598 0.006722895 0.001760304 -0.007783730 -0.001813141 0.000018456 0.098652162 0.016403440 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1235.34226400526 -1235.34230011367 -0.000036108409 -1235.34229851826 0.000001595411 -1235.34230254864 -0.000004030374 -1235.34230261879 -0.000000070155 -1235.34230264036 -0.000000021569 -1235.34230264523 -0.000000004872 -1235.34230264529 -0.000000000059 -1235.34230264529 0.000000000003 -1235.34230265 9 1.230971054487e+03 -4.720866471471e+03 1.354066422384e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 402653184 MDV= 348068639 LenX= 348068639 LenY= 348047462 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 -88.071561 -76.514333 -18.802062 -18.800429 -18.800419 -18.799665 -9.993042 -9.985547 -9.976571 -9.976556 -9.967445 -7.672343 -6.483761 -5.699790 -5.684265 -5.684212 -4.700032 -4.699854 -4.699836 -0.992414 -0.967230 -0.933415 -0.931789 -0.789333 -0.699935 -0.647798 -0.643949 -0.642295 -0.581118 -0.511182 -0.493303 -0.480165 -0.464824 -0.447436 -0.433792 -0.431067 -0.421309 -0.393278 -0.374169 -0.370632 -0.362445 -0.341379 -0.318155 -0.315436 -0.314082 -0.259724 -0.259014 -0.257127 -0.239667 -0.219907 -0.219676 -0.087741 -0.027292 -0.020584 -0.000992 0.024726 0.042988 0.056676 0.070565 0.072077 0.098362 0.099882 0.119671 0.121568 0.125638 0.133653 0.145822 0.151562 0.179665 0.197436 0.198317 0.214040 0.253784 0.274926 0.289411 0.295748 0.303810 0.328252 0.341520 0.345135 0.352645 0.378719 0.384648 0.392483 0.420199 0.420568 0.451198 0.469509 0.480756 0.493815 0.532429 0.570908 0.571543 0.582231 0.615444 0.674600 0.685736 0.688777 0.738235 0.789266 0.800337 0.839152 0.855601 0.859133 0.898353 0.909762 0.919073 0.919260 0.973240 0.982576 0.982783 1.009896 1.025256 1.063541 1.127702 1.137044 1.154050 1.185599 1.194374 1.199060 1.276741 1.589372 1.604950 1.626664 1.882033 4.597948 4.604073 4.604751 5.117019 5.117073 5.229015 6.119122 7.297299 22.437303 22.551378 22.552222 22.555442 22.615932 41.432761 41.443930 41.457076 41.609191 166.456353 191.477230 121.096173 106.133181 29.117298 29.116621 29.117924 29.118977 15.959118 15.958634 15.958320 15.958608 15.957294 18.392587 15.609117 17.446432 17.470476 17.470538 14.670087 14.678465 14.678434 2.322228 2.541093 2.688467 2.693600 1.621827 2.192943 1.658545 1.646308 1.920293 2.038103 1.539922 1.420393 1.708162 1.665257 1.882996 1.240739 1.453572 1.476669 1.230007 1.520731 1.518238 2.203331 2.301016 2.183698 2.122665 2.093763 2.174530 2.222051 2.198353 2.407116 1.844387 1.846237 3.187917 2.456034 2.626873 1.768141 2.103743 2.217751 1.673439 1.725820 2.349151 1.354276 1.273409 1.910092 1.365583 1.588720 1.461997 2.320523 1.633517 1.723384 1.503407 1.350705 1.469410 1.689120 1.455476 1.731270 1.579817 1.529289 1.905954 2.553756 2.503764 2.443221 2.196651 1.226706 1.783371 2.471525 2.481591 2.045255 1.210580 2.434258 2.223675 2.397919 2.659623 2.661533 2.629289 2.517759 2.788941 2.680686 2.704697 2.691136 2.879046 2.595060 3.092256 3.014756 2.874813 2.779669 3.034119 3.079191 3.063150 3.060801 3.163015 2.895641 2.632003 2.686073 2.934532 2.932468 2.646018 2.696591 3.086324 3.068105 2.912170 3.166564 4.735408 4.698803 4.657373 5.660076 12.088543 11.478526 11.472441 13.820859 13.820685 13.677482 25.271144 29.463696 57.404179 57.398573 57.397615 57.397795 57.384333 105.851310 105.849291 105.849363 105.837515 431.294207 494.983947 1.230971054487D+03 PT481.100S Sun Nov 5 12:58:10 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O O C C C C C H H H H H H H H H -0.122599 0.832697 -0.414599 -0.414502 -0.414508 -0.456091 0.015626 -0.277260 -0.265218 -0.265239 -0.426738 0.226766 0.226770 0.218804 0.264758 0.264758 0.218811 0.212494 0.212497 0.362772 0.00000 -18.79967 -9.99304 -9.98555 -9.97657 -9.97656 -9.96745 -7.67234 -6.48376 -5.69979 -5.68426 -5.68421 -4.70003 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22.55544 22.61593 41.43276 41.44393 41.45708 41.60919 166.45635 191.47723 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 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|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 -88.07156 -76.51433 -18.80206 -18.80043 -18.80042 -18.79967 -9.99304 -9.98555 -9.97657 -9.97656 -9.96745 -7.67234 -6.48376 -5.69979 -5.68426 -5.68421 -4.70003 -4.69985 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74116 1.22718 0.97926 1.00824 1.10207 0.90420 1.78213 1.80501 1.80553 0.21411 0.21049 0.21038 0.48671 0.77337 0.78029 0.32474 0.89153 0.90265 0.74237 1.22715 0.95538 1.02583 1.06182 0.43185 1.83293 1.82668 1.82671 0.16176 0.16666 0.16669 0.63124 0.51034 0.51014 0.30864 0.36209 0.35975 1.13253 0.85920 0.95049 0.94746 0.98728 1.06360 1.31970 0.28856 0.37644 0.51203 1.13253 0.85921 0.95040 0.94855 0.96732 1.26499 1.13872 0.26740 0.48793 0.42206 1.13253 0.85921 0.95040 0.94855 0.96713 1.26231 1.14159 0.26724 0.48672 0.42345 1.13234 0.85952 0.94266 0.91895 1.01744 1.06017 1.36195 0.26018 0.37521 0.53529 1.17430 0.81401 0.72038 0.51270 0.86864 0.86314 0.86737 0.12836 0.00953 0.04659 1.17444 0.81409 0.74162 0.62990 0.68271 0.90545 0.98227 0.04312 0.08650 0.18891 1.17444 0.81408 0.74485 0.61969 0.68431 0.96930 0.91556 0.03560 0.18071 0.10293 1.17444 0.81408 0.74485 0.61971 0.68431 0.96820 0.91667 0.03554 0.17929 0.10443 1.17440 0.81415 0.73734 0.66430 0.85138 0.76571 0.96523 0.12136 0.06280 0.23243 0.51275 0.26807 0.51275 0.26810 0.51352 0.27583 0.51027 0.22746 0.51028 0.22741 0.51352 0.27579 0.51308 0.28000 0.51308 0.28000 0.48545 0.15022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O O C C C C C H H H H H H H H H -0.149046 0.891959 -0.437299 -0.439102 -0.439125 -0.463719 -0.005016 -0.249017 -0.241465 -0.241514 -0.389091 0.219184 0.219157 0.210648 0.262265 0.262313 0.210697 0.206925 0.206915 0.364329 0.00000 -3.52236663e+00 9.29152763e-01 -4.24518814e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.9530 2.3617 -0.0108 9.2592 -78.6638 -82.7528 -81.8158 -3.1850 0.0153 0.0095 2.4137 -1.6753 -0.7383 -3.1850 0.0153 0.0095 -211.8559 10.1695 -0.2671 -50.5353 6.6881 -0.0185 -51.7750 11.2169 0.0826 -0.0048 -2023.7747 -420.4567 -371.6215 60.0968 -0.1702 37.2213 0.1444 0.0363 0.1415 -471.3557 -456.4016 -131.8205 0.0914 0.1973 20.4264 0 -1235.3423026 9.455E-9 3.689E-4 1.7945062,-1.2455795,-0.5489267,-2.3679793,0.0113488,0.0070625 C01 [X(C5H9O4P1S1)] -3.5223666 0.9291528 -0.0042452 @ 0.000766471 -0.000082030 -0.000000725 -0.002047681 0.000181428 0.000002288 0.000510437 -0.000688941 0.000006030 0.000668496 0.000228174 -0.000607671 0.000664011 0.000241037 0.000592680 -0.000288380 0.000301920 -0.000010673 0.000484840 0.000107643 -0.000002086 -0.000255683 -0.000240985 -0.000001435 -0.000193178 0.000080676 -0.000144632 -0.000189589 0.000097323 0.000156156 -0.000350542 0.000051099 0.000012753 0.000035976 0.000033583 0.000033032 0.000037972 0.000027924 -0.000034710 0.000031572 -0.000058744 0.000030564 0.000042462 0.000052856 0.000053108 0.000035896 0.000038124 -0.000050819 0.000036030 -0.000055644 -0.000032154 -0.000041177 -0.000122165 0.000067122 -0.000037703 -0.000114155 -0.000068495 0.000089770 -0.000079123 -0.000000334 187.08986099999993 AuxInfo=1/0/N:11,8,9,10,7,6,3,4,5,2,1/E:(2,3,4)(7,8,9)/CRV:10.4,11.1/rA:20S1P4OOOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s7;s4s7;s5s7;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000200165 EM64L-G09RevD.01 5-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C5H9O4PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 187.08986099999993 0 1 AuxInfo=1/0/N:11,8,9,10,7,6,3,4,5,2,1/E:(2,3,4)(7,8,9)/CRV:10.4,11.1/rA:20S1P4OOOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s7;s4s7;s5s7;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4537.inp" -scrdir="/scratch/" chk=000200165-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 000200165 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 31 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 0 1 0 0 0 0 0 0 0 0 0 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 (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| 0.001968 0.000371 0.004617 0.001777 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.144645e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 900.4866445458 144 324 144 51 51 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.08986099999993 AuxInfo=1/0/N:11,8,9,10,7,6,3,4,5,2,1/E:(2,3,4)(7,8,9)/CRV:10.4,11.1/rA:20S1P4OOOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s7;s4s7;s5s7;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.020985 0.000000 3.224132 1.758221 0.000000 3.225903 1.749518 2.697201 0.000000 3.225878 1.749492 2.697127 2.698045 0.000000 6.956067 4.988732 4.954900 4.257915 4.257375 0.000000 4.828994 2.808043 2.536989 2.539241 2.539210 2.419721 0.000000 4.561305 2.731732 1.496280 3.018789 3.018782 3.788756 1.555470 0.000000 4.566868 2.729723 3.018836 1.501900 3.021203 2.874034 1.554774 2.545589 0.000000 4.566893 2.729759 3.018948 3.021145 1.501918 2.873170 1.554779 2.545767 2.546941 0.000000 6.369345 4.348446 3.862876 3.876561 3.876566 1.468167 1.540453 2.511280 2.525201 2.525230 0.000000 5.155729 3.443569 2.097134 4.027976 3.368965 4.113799 2.207803 1.106430 3.517774 2.788241 2.771345 0.000000 5.155602 3.443428 2.097135 3.368730 4.027876 4.114092 2.207714 1.106436 2.787774 3.517853 2.771303 1.806885 0.000000 5.155617 3.436514 3.360205 2.099724 4.026165 3.284108 2.203504 2.780394 1.105946 3.516166 2.783053 3.805150 2.564233 0.000000 5.166915 3.441214 4.024640 2.105756 3.372301 2.529303 2.199477 3.511045 1.101706 2.786152 2.783569 4.373104 3.804771 1.806484 0.000000 5.166762 3.441072 4.024623 3.371944 2.105791 2.528358 2.199413 3.511125 2.785979 1.101686 2.783630 3.805227 4.373024 3.809064 2.571094 0.000000 5.155897 3.436814 3.360754 4.026292 2.099770 3.282642 2.203658 2.781015 3.516258 1.105943 2.783112 2.565247 3.805744 4.374122 3.809187 1.806357 0.000000 6.816725 4.831681 4.133890 4.705605 4.156362 2.137151 2.180189 2.734520 3.494803 2.760298 1.111778 2.528163 3.106666 3.797382 3.804231 3.136006 2.555383 0.000000 6.816658 4.831611 4.134334 4.155790 4.705559 2.137049 2.180149 2.735150 2.759429 3.494808 1.111770 3.107625 2.528800 2.554398 3.134650 3.803843 3.797894 1.804840 0.000000 7.934033 5.954417 5.801410 5.200742 5.200350 0.988870 3.297638 4.527820 3.770786 3.770184 2.032892 4.736414 4.736650 4.014158 3.401865 3.401270 4.013000 2.422364 2.422212 0.000000 C5H9O4PS 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 0 187.08986099999993 AuxInfo=1/0/N:11,8,9,10,7,6,3,4,5,2,1/E:(2,3,4)(7,8,9)/CRV:10.4,11.1/rA:20S1P4OOOOCCCCCHHHHHHHHH/rB:s1;s2;s2;s2;;;s3s7;s4s7;s5s7;s6s7;s8;s8;s9;s9;s10;s10;s11;s11;s6;/rC:;;;;;;;;;;;;;;;;;;;; 2.0490315 0.5241693 0.5135966 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= 4278 NPrTT= 20759 LenC2= 3986 LenP2D= 13397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 4.08D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 138 138 138 138 138 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1235.05965974618 -1235.06700044712 -0.007340700943 -1235.33572884347 -0.268728396345 -1235.33365685471 0.002071988753 -1235.34163756094 -0.007980706222 -1235.34231625932 -0.000678698387 -1235.34241246109 -0.000096201770 -1235.34241527967 -0.000002818578 -1235.34229739695 0.000117882724 -1235.34229750838 -0.000000111434 -1235.34229750870 -0.000000000321 -1235.34229776718 -0.000000258480 -1235.34229777791 -0.000000010733 -1235.34229777820 -0.000000000288 -1235.34229777823 -0.000000000032 -1235.34229777824 -0.000000000005 -1235.34229778 16 1.230971095435e+03 -4.720866422850e+03 1.354066385091e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032342. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.53D-15 1.59D-09 XBig12= 2.46D+02 7.68D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.53D-15 1.59D-09 XBig12= 1.11D+02 2.77D+00. 60 vectors produced by pass 2 Test12= 7.53D-15 1.59D-09 XBig12= 1.17D+00 1.93D-01. 60 vectors produced by pass 3 Test12= 7.53D-15 1.59D-09 XBig12= 1.57D-03 1.05D-02. 47 vectors produced by pass 4 Test12= 7.53D-15 1.59D-09 XBig12= 1.45D-06 1.49D-04. 9 vectors produced by pass 5 Test12= 7.53D-15 1.59D-09 XBig12= 1.09D-10 1.54D-06. 1 vectors produced by pass 6 Test12= 7.53D-15 1.59D-09 XBig12= 1.96D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 297 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.664 -5.405 78.470 0.000 0.000 75.159 278.736 -12.271 144.187 0.000 -0.002 136.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT624.200S Sun Nov 5 13:00:54 2017 -88.07156 -76.51433 -18.80206 -18.80043 -18.80042 -18.79966 -9.99304 -9.98555 -9.97657 -9.97656 -9.96745 -7.67234 -6.48376 -5.69979 -5.68427 -5.68421 -4.70003 -4.69985 -4.69984 -0.99241 -0.96723 -0.93341 -0.93179 -0.78933 -0.69993 -0.64780 -0.64395 -0.64230 -0.58112 -0.51118 -0.49330 -0.48017 -0.46482 -0.44744 -0.43379 -0.43107 -0.42131 -0.39328 -0.37417 -0.37063 -0.36244 -0.34138 -0.31815 -0.31544 -0.31408 -0.25972 -0.25901 -0.25713 -0.23967 -0.21991 -0.21968 -0.08774 -0.02729 -0.02058 -0.00099 0.02473 0.04299 0.05667 0.07057 0.07207 0.09836 0.09988 0.11967 0.12157 0.12564 0.13365 0.14582 0.15156 0.17966 0.19744 0.19832 0.21404 0.25378 0.27492 0.28942 0.29574 0.30381 0.32825 0.34152 0.34514 0.35265 0.37872 0.38465 0.39248 0.42020 0.42056 0.45119 0.46950 0.48076 0.49383 0.53244 0.57092 0.57155 0.58225 0.61545 0.67461 0.68574 0.68878 0.73823 0.78927 0.80034 0.83916 0.85560 0.85913 0.89836 0.90976 0.91908 0.91925 0.97323 0.98257 0.98278 1.00989 1.02526 1.06354 1.12770 1.13704 1.15405 1.18561 1.19437 1.19907 1.27674 1.58937 1.60495 1.62666 1.88204 4.59794 4.60408 4.60474 5.11703 5.11707 5.22901 6.11912 7.29730 22.43730 22.55138 22.55222 22.55544 22.61593 41.43276 41.44393 41.45708 41.60919 166.45635 191.47723 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 S P O O O O C C C C C H H H H H H H H H -0.149040 0.892006 -0.437296 -0.439114 -0.439137 -0.463716 -0.004895 -0.249047 -0.241528 -0.241551 -0.389131 0.219186 0.219157 0.210655 0.262271 0.262315 0.210699 0.206924 0.206917 0.364325 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 S P O O O O C C C C C -0.149040 0.892006 -0.437296 -0.439114 -0.439137 -0.099391 -0.004895 0.189297 0.231398 0.231462 0.024710 0.00000 -3.55133743e+00 8.11481640e-01 -1.08443305e-05 1.52663724e+02 -5.40489614e+00 7.84701979e+01 2.35187390e-04 -3.12943799e-04 7.51589916e+01 -111.5449 -11.3557 -0.0021 -0.0019 0.0019 12.7926 17.7369 95.8723 121.8042 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 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