Gaussian 09 GINC-KIMIK2024 CBGUSER 000075696 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9335.inp" -scrdir="/scratch/" chk=000075696.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000075696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 R22 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 14 15 16 13 14 19 15 16 20 8 11 13 12 14 10 11 15 12 16 17 18 1.2161 1.2163 1.2162 1.2162 1.3751 1.3751 1.014 1.3751 1.375 1.0139 1.4026 1.3829 1.4631 1.3828 1.463 1.4026 1.3829 1.4633 1.3829 1.4631 1.0814 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 15 15 16 8 8 11 7 7 12 10 10 11 9 9 12 7 7 9 8 8 10 1 1 5 2 2 5 3 3 6 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 19 19 16 20 20 11 13 13 12 14 14 11 15 15 12 16 16 9 17 17 10 18 18 5 7 7 5 8 8 6 9 9 6 10 10 113.1145 123.4428 123.4428 113.1087 123.4426 123.4486 122.8293 107.7563 129.4144 122.8258 107.7488 129.4253 122.8236 107.7415 129.4349 122.8271 107.7563 129.4166 114.3471 122.824 122.8289 114.3471 122.8258 122.8271 129.432 124.8816 105.6864 129.4348 124.8713 105.6939 129.4288 124.8758 105.6954 129.4263 124.8757 105.698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 19 13 13 19 19 16 16 20 20 15 15 20 20 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 1 7 1 7 2 8 2 8 3 9 3 9 4 10 4 10 12 14 12 14 9 17 9 17 1 5 1 5 10 18 10 18 2 5 2 5 12 16 12 16 7 17 7 17 3 6 3 6 8 18 8 18 4 6 4 6 179.9923 0.0086 -0.0257 179.9905 179.9224 -0.0152 -0.0596 -179.9971 179.9395 -0.0199 -0.0153 -179.9747 -179.9514 0.0263 0.0034 179.981 -0.0145 179.9791 179.9956 -0.0108 0.0088 -179.9859 179.9964 0.0017 -179.9827 0.0019 0.0282 -179.9872 0.0042 179.9951 -179.9879 0.0031 -179.9255 0.0157 0.0675 -179.9913 -0.0162 -179.9922 179.9865 0.0105 0.0058 -179.9995 -179.9974 -0.0027 -179.9569 0.0049 0.0459 -179.9923 0.0103 -179.9806 179.9808 -0.0101 179.9571 -0.0219 -0.0168 -179.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5460 NPrTT= 29268 LenC2= 4971 LenP2D= 17565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 2.69D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01540 0.01552 0.01594 0.01602 0.01697 0.01729 0.01824 0.01864 0.01930 0.01947 0.02022 0.02022 0.02022 0.02031 0.02315 0.02315 0.02315 0.16000 0.16000 0.16000 0.16000 0.21001 0.23333 0.23723 0.24068 0.24077 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.34546 0.34599 0.35787 0.35820 0.35835 0.37800 0.38296 0.40341 0.44451 0.45315 0.45345 0.46836 0.47234 0.48207 0.48581 0.48875 0.48877 0.49570 0.95957 0.97053 0.97095 0.97115 RFO step: Lambda=-2.07655469D-05 EMin= 1.53981710D-02 1 2 0.00076808 0.00000099 0.00000077 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.36554 2.36558 2.36555 2.36556 2.68416 2.68411 1.93112 2.68414 2.68412 1.93112 2.68700 2.65935 2.84629 2.65935 2.84627 2.68699 2.65935 2.84632 2.65936 2.84627 2.06765 2.06765 1.97902 2.15209 2.15208 1.97902 2.15207 2.15210 2.13679 1.89244 2.25395 2.13677 1.89244 2.25398 2.13677 1.89243 2.25399 2.13679 1.89245 2.25394 2.00962 2.13677 2.13679 2.00962 2.13680 2.13677 2.20190 2.25085 1.83043 2.20190 2.25083 1.83045 2.20190 2.25085 1.83044 2.20190 2.25083 1.83045 -3.14143 0.00007 0.00011 -3.14158 -3.14143 -0.00018 0.00022 3.14147 -3.14157 -0.00024 0.00024 3.14157 -3.14151 0.00018 -0.00013 3.14156 -0.00006 3.14146 3.14147 -0.00019 0.00005 -3.14155 -3.14147 0.00011 3.14158 0.00008 -0.00008 -3.14158 0.00002 -3.14155 -3.14149 0.00012 3.14146 0.00023 -0.00021 -3.14144 -0.00005 3.14152 3.14152 -0.00010 0.00000 -3.14158 -3.14156 0.00005 3.14152 0.00020 -0.00010 -3.14142 0.00003 -3.14158 -3.14153 0.00004 -3.14154 -0.00005 0.00003 3.14152 -0.00011 -0.00013 -0.00012 -0.00012 0.00072 0.00073 -0.00007 0.00073 0.00073 -0.00008 -0.00059 -0.00002 -0.00084 -0.00002 -0.00084 -0.00058 -0.00002 -0.00085 -0.00002 -0.00084 -0.00022 -0.00022 -0.00042 0.00021 0.00021 -0.00042 0.00021 0.00021 -0.00017 0.00032 -0.00015 -0.00016 0.00032 -0.00015 -0.00016 0.00032 -0.00016 -0.00017 0.00032 -0.00015 0.00033 -0.00016 -0.00017 0.00033 -0.00017 -0.00016 -0.00036 0.00047 -0.00010 -0.00036 0.00047 -0.00011 -0.00036 0.00047 -0.00010 -0.00036 0.00047 -0.00011 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00070 0.00070 0.00070 0.00070 0.00118 0.00118 0.00013 0.00118 0.00118 0.00014 -0.00005 0.00014 0.00028 0.00014 0.00028 -0.00005 0.00014 0.00027 0.00013 0.00028 0.00028 0.00029 0.00031 -0.00016 -0.00016 0.00031 -0.00015 -0.00016 -0.00005 0.00042 -0.00037 -0.00005 0.00043 -0.00038 -0.00005 0.00043 -0.00038 -0.00005 0.00042 -0.00037 0.00010 -0.00005 -0.00005 0.00010 -0.00005 -0.00005 -0.00125 0.00183 -0.00058 -0.00125 0.00183 -0.00058 -0.00125 0.00183 -0.00058 -0.00125 0.00183 -0.00058 0.00002 -0.00001 0.00003 0.00001 0.00009 0.00001 0.00007 0.00000 0.00007 0.00002 0.00003 -0.00002 -0.00005 -0.00003 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00009 -0.00001 -0.00009 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00000 -0.00005 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00055 -0.00057 -0.00055 -0.00056 0.00104 0.00106 -0.00024 0.00105 0.00106 -0.00025 -0.00154 -0.00002 -0.00257 -0.00002 -0.00256 -0.00153 -0.00003 -0.00258 -0.00003 -0.00256 -0.00082 -0.00082 -0.00147 0.00073 0.00074 -0.00146 0.00074 0.00072 -0.00065 0.00051 0.00014 -0.00063 0.00051 0.00012 -0.00063 0.00052 0.00012 -0.00065 0.00051 0.00014 0.00128 -0.00063 -0.00064 0.00128 -0.00065 -0.00063 -0.00086 0.00063 0.00023 -0.00086 0.00064 0.00022 -0.00086 0.00063 0.00023 -0.00086 0.00064 0.00022 -0.00033 -0.00020 -0.00025 -0.00011 -0.00049 0.00044 -0.00058 0.00035 -0.00025 0.00050 -0.00043 0.00032 -0.00006 -0.00040 0.00012 -0.00022 0.00012 0.00026 0.00027 0.00041 -0.00007 -0.00002 -0.00025 -0.00021 -0.00001 -0.00015 0.00016 0.00002 -0.00007 -0.00005 -0.00024 -0.00023 0.00045 -0.00051 0.00061 -0.00036 0.00006 0.00013 0.00011 0.00018 -0.00002 -0.00006 -0.00008 -0.00013 0.00038 -0.00040 0.00043 -0.00035 -0.00002 -0.00003 -0.00010 -0.00011 -0.00024 0.00012 -0.00017 0.00019 0.00015 0.00013 0.00015 0.00014 0.00222 0.00224 -0.00011 0.00223 0.00224 -0.00011 -0.00158 0.00011 -0.00229 0.00011 -0.00227 -0.00158 0.00011 -0.00231 0.00011 -0.00227 -0.00053 -0.00054 -0.00116 0.00057 0.00058 -0.00116 0.00059 0.00057 -0.00070 0.00093 -0.00024 -0.00068 0.00094 -0.00026 -0.00068 0.00094 -0.00026 -0.00069 0.00093 -0.00023 0.00138 -0.00068 -0.00070 0.00138 -0.00069 -0.00068 -0.00211 0.00246 -0.00035 -0.00211 0.00247 -0.00036 -0.00211 0.00247 -0.00035 -0.00211 0.00247 -0.00036 -0.00032 -0.00021 -0.00021 -0.00010 -0.00040 0.00045 -0.00051 0.00035 -0.00019 0.00052 -0.00040 0.00030 -0.00011 -0.00042 0.00011 -0.00021 0.00013 0.00028 0.00027 0.00042 -0.00008 -0.00004 -0.00025 -0.00021 -0.00003 -0.00015 0.00012 0.00001 -0.00008 -0.00005 -0.00025 -0.00023 0.00036 -0.00053 0.00052 -0.00037 0.00008 0.00012 0.00013 0.00016 -0.00002 -0.00006 -0.00008 -0.00012 0.00033 -0.00040 0.00038 -0.00035 -0.00003 -0.00005 -0.00007 -0.00010 -0.00019 0.00014 -0.00015 0.00018 2.36570 2.36571 2.36570 2.36570 2.68638 2.68635 1.93101 2.68637 2.68636 1.93101 2.68542 2.65946 2.84401 2.65946 2.84400 2.68541 2.65946 2.84401 2.65946 2.84400 2.06712 2.06712 1.97786 2.15266 2.15266 1.97786 2.15265 2.15267 2.13610 1.89337 2.25371 2.13609 1.89337 2.25373 2.13609 1.89337 2.25373 2.13610 1.89338 2.25371 2.01100 2.13609 2.13610 2.01100 2.13610 2.13609 2.19979 2.25331 1.83008 2.19979 2.25330 1.83009 2.19979 2.25331 1.83008 2.19980 2.25331 1.83009 3.14144 -0.00013 -0.00011 3.14151 3.14135 0.00027 -0.00029 -3.14137 3.14143 0.00028 -0.00016 -3.14132 3.14157 -0.00024 -0.00002 3.14136 0.00007 -3.14144 -3.14144 0.00023 -0.00003 -3.14159 3.14147 -0.00010 3.14155 -0.00007 0.00004 -3.14157 -0.00006 3.14159 3.14144 -0.00010 -3.14137 -0.00030 0.00031 3.14138 0.00003 -3.14155 -3.14154 0.00007 -0.00002 3.14154 3.14154 -0.00008 -3.14134 -0.00021 0.00028 3.14141 0.00001 3.14155 3.14158 -0.00006 3.14146 0.00010 -0.00012 -3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000849 0.000277 0.002819 0.000768 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.427853e-05 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 13 14 15 16 13 14 19 15 16 20 8 11 13 12 14 10 11 15 12 16 17 18 1.2518 1.2518 1.2518 1.2518 1.4204 1.4204 1.0219 1.4204 1.4204 1.0219 1.4219 1.4073 1.5062 1.4073 1.5062 1.4219 1.4073 1.5062 1.4073 1.5062 1.0942 1.0942 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0002 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 13 13 14 15 15 16 8 8 11 7 7 12 10 10 11 9 9 12 7 7 9 8 8 10 1 1 5 2 2 5 3 3 6 4 4 6 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 14 19 19 16 20 20 11 13 13 12 14 14 11 15 15 12 16 16 9 17 17 10 18 18 5 7 7 5 8 8 6 9 9 6 10 10 113.3893 123.3057 123.305 113.3895 123.3043 123.3062 122.4293 108.4288 129.1419 122.4278 108.4286 129.1436 122.428 108.4281 129.1439 122.4292 108.4293 129.1414 115.1428 122.4279 122.4293 115.1429 122.4293 122.4278 126.1598 128.9642 104.876 126.1596 128.9631 104.8773 126.1598 128.964 104.8763 126.1598 128.9633 104.8769 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001 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 14 14 19 19 13 13 19 19 16 16 20 20 15 15 20 20 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 1 7 1 7 2 8 2 8 3 9 3 9 4 10 4 10 12 14 12 14 9 17 9 17 1 5 1 5 10 18 10 18 2 5 2 5 12 16 12 16 7 17 7 17 3 6 3 6 8 18 8 18 4 6 4 180.0094 0.0042 0.006 180.0009 180.0094 -0.0106 0.0127 -180.0073 180.0014 -0.0137 0.0137 -180.0014 180.005 0.0105 -0.0073 179.9982 -0.0036 -180.0074 -180.007 -0.0108 0.0028 -179.9978 180.007 0.0063 179.9991 0.0044 -0.0046 -179.9993 0.001 180.0024 180.0057 0.0071 -180.0077 0.013 -0.0119 180.0088 -0.0026 -180.004 -180.0041 -0.0055 0.0002 180.0008 180.002 0.0026 -180.0043 0.0114 -0.0059 180.0098 0.0019 180.0006 180.0036 0.0022 180.0031 -0.0026 0.0017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.619400 0.000000 5.827600 7.436258 0.000000 7.435912 5.827000 4.619200 0.000000 2.343931 2.344128 6.641731 6.641308 0.000000 6.641624 6.641485 2.343979 2.343884 6.626700 0.000000 2.377962 3.483371 4.381883 5.067131 2.262596 4.530144 0.000000 3.483371 2.377962 5.067495 4.381398 2.262658 4.530082 1.402600 0.000000 4.381455 5.067272 2.378128 3.483407 4.529915 2.262911 2.324100 2.714592 0.000000 5.067152 4.381528 3.483364 2.377956 4.529915 2.262725 2.714488 2.324100 1.402600 0.000000 3.037408 4.757242 3.037927 4.757242 3.616961 3.617356 1.382857 2.445943 1.382887 2.445903 0.000000 4.757162 3.037437 4.757372 3.037436 3.617001 3.617155 2.445855 1.382803 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 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1.01449 0.99367 1.15304 0.21582 0.02458 0.45810 1.17426 0.81372 0.75643 0.45686 0.93376 0.93564 0.78379 -0.00514 -0.25388 0.22861 1.17426 0.81372 0.75644 0.45672 0.93379 0.93565 0.78380 -0.00527 -0.25394 0.22859 1.17426 0.81372 0.75642 0.45698 0.93371 0.93562 0.78375 -0.00518 -0.25395 0.22859 1.17426 0.81372 0.75642 0.45692 0.93374 0.93563 0.78377 -0.00516 -0.25395 0.22862 1.17431 0.81390 0.75463 0.57459 0.92705 0.98954 0.72705 0.18458 0.20170 0.16803 1.17431 0.81390 0.75465 0.57451 0.92705 0.98959 0.72703 0.18458 0.20174 0.16801 1.17439 0.81391 0.79572 0.12338 0.92622 0.87576 0.75398 0.19169 0.08767 0.15305 1.17439 0.81391 0.79571 0.12354 0.92619 0.87571 0.75394 0.19169 0.08764 0.15310 1.17439 0.81391 0.79572 0.12355 0.92615 0.87571 0.75394 0.19169 0.08769 0.15308 1.17439 0.81391 0.79572 0.12340 0.92620 0.87575 0.75398 0.19169 0.08766 0.15307 0.51040 0.17848 0.51044 0.17838 0.48423 0.15349 0.48427 0.15345 0.0000 -0.0014 0.0033 0.0036 -82.7723 -114.2441 -86.9878 0.0046 0.0011 0.0046 11.8957 -19.5761 7.6803 0.0046 0.0011 0.0046 0.0035 -0.0134 -0.0009 0.0010 0.0021 0.0274 0.0006 -0.0002 0.0315 -0.0344 -2550.3121 -1373.6565 -83.0105 0.1026 0.0041 -0.0083 0.0233 0.0005 -0.0054 -1028.9126 -511.4694 -209.7130 0.0321 0.0172 -0.0001 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.718706 0.000000 6.111789 7.721403 0.000000 7.721345 6.111709 4.718696 0.000000 2.383848 2.383839 6.870428 6.870353 0.000000 6.870395 6.870388 2.383839 2.383838 6.793403 0.000000 2.491356 3.593940 4.552633 5.237878 2.320479 4.639320 0.000000 3.593934 2.491354 5.237940 4.552568 2.320470 4.639322 1.421901 0.000000 4.552593 5.237921 2.491368 3.593934 4.639323 2.320486 2.375638 2.768671 0.000000 5.237891 4.552607 3.593930 2.491348 4.639311 2.320468 2.768640 2.375640 1.421894 0.000000 3.183882 4.895777 3.183933 4.895761 3.699398 3.699414 1.407266 2.479576 1.407269 2.479557 0.000000 4.895762 3.183898 4.895779 3.183858 3.699392 3.699388 2.479558 1.407266 2.479573 1.407271 2.931186 0.000000 1.251791 3.573538 5.792536 6.689976 1.420396 6.129523 1.506193 2.375813 3.834265 4.251749 2.631539 3.726153 0.000000 3.573515 1.251812 6.690028 5.792466 1.420369 6.129516 2.375801 1.506183 4.251764 3.834266 3.726150 2.631549 2.374187 0.000000 5.792521 6.690027 1.251793 3.573526 6.129544 1.420385 3.834289 4.251786 1.506207 2.375807 2.631577 3.726164 5.233558 5.746903 0.000000 6.689985 5.792487 3.573515 1.251802 6.129502 1.420374 4.251741 3.834255 2.375807 1.506183 3.726150 2.631530 5.746869 5.233522 2.374184 0.000000 3.062409 5.791014 3.062509 5.791025 4.253207 4.253258 2.197483 3.479711 2.197500 3.479704 1.094154 4.025339 2.954911 4.570136 2.954986 4.570162 0.000000 5.791024 3.062464 5.791009 3.062371 4.253232 4.253186 3.479708 2.197499 3.479708 2.197487 4.025341 1.094155 4.570167 2.954962 4.570145 2.954899 5.119494 0.000000 2.724639 2.724612 7.838050 7.837967 1.021904 7.815307 3.308090 3.308077 5.651328 5.651314 4.655326 4.655316 2.157748 2.157716 7.134847 7.134802 5.106492 5.106513 0.000000 7.838017 7.838009 2.724610 2.724635 7.815311 1.021907 5.651327 5.651329 3.308096 3.308083 4.655342 4.655318 7.134828 7.134822 2.157727 2.157735 5.106545 5.106471 8.837214 0.000000 0.9855174 0.3726033 0.2703788 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= 162 162 163 163 163 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 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= 5460 NPrTT= 29268 LenC2= 4918 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.41D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -792.600346572410 -792.282004927316 0.318341645095 -792.857782493574 -0.575777566259 -792.938220030644 -0.080437537070 -792.944743910900 -0.006523880257 -792.946284985269 -0.001541074369 -792.946363065199 -0.000078079930 -792.946365525749 -0.000002460550 -792.946366738640 -0.000001212891 -792.946410532822 -0.000043794181 -792.946410451543 0.000000081278 -792.946410674871 -0.000000223328 -792.946410762843 -0.000000087972 -792.946410783055 -0.000000020212 -792.946410784464 -0.000000001409 -792.946410784531 -0.000000000067 -792.946410784529 0.000000000002 -792.946410784530 -0.000000000001 -792.946410785 18 7.911243604639e+02 -3.881532895159e+03 1.283892962673e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93096524e-05 -5.60123752e-04 1.28891852e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 -0.029573481 -0.054604826 -0.000008087 -0.029501753 0.054313743 -0.000003971 0.029549264 -0.054500191 -0.000015010 0.029535351 0.054525975 -0.000004646 -0.043603663 0.000030930 0.000012442 0.043444994 -0.000059970 0.000010735 0.007320672 0.008822501 -0.000015719 0.007282795 -0.008907683 0.000047232 -0.007178597 0.008861987 0.000051303 -0.007350934 -0.008825448 -0.000010386 0.000028394 -0.012961634 -0.000004774 0.000088228 0.012887414 -0.000006286 0.025914757 0.006801301 0.000038476 0.025800092 -0.006497591 -0.000064392 -0.025965909 0.006687594 -0.000036529 -0.025882352 -0.006650472 0.000007967 0.000001385 -0.008533795 0.000000364 0.000004742 0.008604319 0.000004091 -0.006763198 0.000001972 -0.000003389 0.006849214 0.000003873 0.000000579 0.054604826 0.019626690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -792.972005837842 -792.972517902736 -0.000512064894 -792.972197757433 0.000320145302 -792.972633549004 -0.000435791571 -792.972650106226 -0.000016557222 -792.972722260821 -0.000072154594 -792.972722307486 -0.000000046666 -792.972722425861 -0.000000118374 -792.972722474927 -0.000000049066 -792.972722498421 -0.000000023494 -792.972722499975 -0.000000001555 -792.972722500110 -0.000000000134 -792.972722500151 -0.000000000042 -792.972722500148 0.000000000004 -792.972722500 14 7.895046197795e+02 -3.826398393866e+03 1.257303010300e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288904. IVT= 105278 IEndB= 105278 NGot= 939524096 MDV= 838648513 LenX= 838648513 LenY= 838619848 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797187 -18.797185 -18.797182 -18.797179 -14.079635 -14.079635 -10.058442 -10.058438 -10.058435 -10.058410 -9.977197 -9.977194 -9.976940 -9.976916 -9.973415 -9.973402 -1.013783 -1.013457 -0.997563 -0.997474 -0.912277 -0.909626 -0.842641 -0.766558 -0.749496 -0.676838 -0.662630 -0.630890 -0.583998 -0.580472 -0.568660 -0.516094 -0.495739 -0.480522 -0.458757 -0.447980 -0.447744 -0.439898 -0.431422 -0.427816 -0.408370 -0.401320 -0.395159 -0.385342 -0.381415 -0.370702 -0.369807 -0.290224 -0.289213 -0.284472 -0.280232 -0.272662 -0.269250 -0.251141 -0.247386 -0.165820 -0.120080 -0.119623 -0.018416 -0.013106 -0.007056 0.037825 0.046284 0.076688 0.080418 0.090415 0.099372 0.101309 0.101426 0.129552 0.152571 0.159998 0.165607 0.168235 0.201178 0.203761 0.208424 0.213185 0.232022 0.237723 0.250564 0.251461 0.254813 0.273156 0.274205 0.276238 0.281915 0.286959 0.307522 0.309128 0.333163 0.338594 0.362205 0.366876 0.367792 0.378101 0.381812 0.387956 0.405277 0.416221 0.419472 0.429529 0.435844 0.450424 0.453319 0.502559 0.504117 0.513479 0.522758 0.534213 0.536288 0.575489 0.590360 0.605521 0.625906 0.653814 0.703489 0.706772 0.728580 0.738707 0.745649 0.745678 0.756475 0.759956 0.764285 0.792544 0.801528 0.803535 0.825137 0.831183 0.833001 0.864280 0.936302 0.942182 0.952329 0.952930 0.980294 0.990499 1.007806 1.042470 1.061345 1.103140 1.128120 1.152192 1.258369 1.319369 1.347836 1.388678 1.628934 1.644582 1.672115 1.733712 22.185709 22.413294 22.465324 22.474644 22.476782 22.546113 22.576639 22.677866 22.696024 22.750032 31.422230 31.425704 41.497086 41.500277 41.513052 41.541805 29.116740 29.117023 29.116907 29.117004 22.043782 22.043813 15.955296 15.955634 15.955743 15.958544 15.951516 15.953416 15.950315 15.951436 15.953051 15.954578 2.416186 2.427827 2.672843 2.670610 2.134385 2.168221 1.631953 1.732335 1.702326 1.518982 1.963176 2.061058 1.691236 1.636830 1.388444 1.623611 1.593029 1.717623 1.163671 1.233048 1.295460 1.736932 2.326799 1.955502 2.295955 2.478313 2.292357 1.652876 1.731798 1.718772 1.274202 1.355870 1.870956 2.162648 1.728063 2.308543 2.367261 2.492558 2.465255 1.968342 2.146125 1.621712 2.368126 2.042243 2.178360 1.557679 1.452103 1.727314 2.001988 1.785800 1.636452 1.176901 1.207394 2.315551 2.202343 2.073242 2.224612 2.065999 1.184696 2.083975 2.421850 0.914822 1.207903 1.740720 1.241658 1.286033 1.608638 2.624234 2.301651 1.701202 2.111773 1.290129 1.295239 2.684619 2.888540 2.481834 1.546238 1.736883 1.822484 1.386206 2.852584 1.646976 1.567352 1.916369 2.109002 2.387067 2.247788 2.833270 1.472532 2.644785 1.508841 3.287878 2.063582 2.137044 2.916953 2.822637 2.268966 3.272885 2.758983 2.141107 2.543730 2.642926 2.600719 2.426041 2.673653 2.237232 2.514216 2.648412 2.649677 2.574251 3.072138 3.021609 2.640538 2.577831 2.446241 2.521902 2.308009 2.796883 3.118117 3.041727 2.937071 3.035159 3.029543 2.958491 2.637558 2.635599 3.011330 3.055865 3.243673 3.650221 2.933464 3.327678 5.149781 5.159389 5.170138 5.252736 57.414635 57.412745 57.403738 57.408157 57.392730 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-1.23984 0.35698 0.00065 -0.00007 -0.83581 -0.00012 0.00011 -0.74439 0.10951 0.39776 0.00022 0.00009 -0.00005 -0.00017 0.47525 -0.00007 -0.00007 -0.01770 0.15171 -0.00096 -0.47204 0.00060 0.00009 -0.68456 0.12785 -0.00015 -0.00003 0.00009 -0.09746 -0.00004 0.00018 -0.00018 0.47444 -0.00001 -0.00001 0.14410 0.00011 0.00006 0.03925 -0.00004 0.17076 -0.00001 0.00012 -0.38017 0.00090 -0.28904 0.00007 -0.00002 0.00003 0.00001 0.15791 -0.00004 -0.00002 -0.21471 -0.03710 -0.00028 0.00013 0.00001 -0.08445 0.01230 0.00060 0.00002 -0.00005 1.26314 -2.00448 -2.13995 0.78349 0.00004 -0.00008 0.00009 0.00001 -0.62340 0.45031 -0.00013 0.00006 -0.00005 -0.26395 0.48393 -0.39389 -0.84566 -0.00004 0.00000 -0.55206 0.47170 -0.00006 0.35718 -0.04207 0.17869 -0.00002 0.00000 0.00372 0.05725 0.00002 0.00000 0.04202 -0.05241 0.00000 0.01607 0.00000 0.00000 0.00893 0.01479 0.00829 0.00487 0.00000 0.00000 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13256 0.85910 0.98127 0.85985 1.29830 1.07712 0.98645 0.40431 0.23242 0.35095 1.13256 0.85910 0.98127 0.85986 1.29830 1.07712 0.98645 0.40431 0.23244 0.35096 1.13256 0.85910 0.98127 0.85985 1.29829 1.07713 0.98645 0.40430 0.23244 0.35095 1.13256 0.85910 0.98127 0.85986 1.29831 1.07711 0.98645 0.40432 0.23243 0.35095 1.15920 0.83107 0.83167 0.72549 0.99898 0.97015 1.14128 0.22662 0.06450 0.47032 1.15920 0.83107 0.83167 0.72549 0.99897 0.97015 1.14128 0.22662 0.06449 0.47032 1.17433 0.81380 0.75254 0.50610 0.91427 0.92000 0.77798 -0.02269 -0.26724 0.23101 1.17433 0.81380 0.75254 0.50609 0.91427 0.92000 0.77798 -0.02270 -0.26725 0.23101 1.17433 0.81380 0.75254 0.50611 0.91426 0.92000 0.77798 -0.02269 -0.26724 0.23101 1.17433 0.81380 0.75254 0.50609 0.91427 0.92000 0.77798 -0.02269 -0.26725 0.23101 1.17437 0.81393 0.75393 0.59896 0.91113 0.97878 0.72362 0.17326 0.19115 0.17889 1.17437 0.81393 0.75393 0.59896 0.91113 0.97878 0.72362 0.17327 0.19115 0.17888 1.17454 0.81396 0.79379 0.20052 0.90106 0.85140 0.73442 0.18254 0.07687 0.16214 1.17454 0.81396 0.79379 0.20052 0.90107 0.85140 0.73442 0.18254 0.07687 0.16214 1.17454 0.81396 0.79379 0.20053 0.90107 0.85140 0.73442 0.18254 0.07688 0.16214 1.17454 0.81396 0.79379 0.20051 0.90107 0.85140 0.73442 0.18254 0.07687 0.16214 0.50452 0.19205 0.50452 0.19205 0.48049 0.15829 0.48048 0.15829 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C H H H H -0.182338 -0.182360 -0.182340 -0.182352 -0.419266 -0.419265 0.199895 0.199917 0.199897 0.199902 -0.498010 -0.498009 0.108756 0.108750 0.108753 0.108757 0.303430 0.303432 0.361225 0.361226 0.00000 2.85393977e-05 -1.15600132e-04 -5.92133383e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0003 -0.0002 0.0003 -86.9278 -114.3924 -88.1858 0.0014 -0.0004 -0.0011 9.5742 -17.8904 8.3162 0.0014 -0.0004 -0.0011 0.0052 -0.0007 0.0043 0.0021 -0.0002 0.0047 0.0014 0.0004 0.0007 -0.0063 -2796.7847 -1430.5237 -85.2803 0.0299 -0.0052 -0.0509 -0.0301 0.0015 -0.0234 -1103.8954 -551.8828 -219.3777 -0.0242 0.0024 -0.0089 0 -792.9727225 2.827E-9 6.601E-4 7.1181575,-13.301066,6.1829085,0.0010735,-0.0003109,-0.0008175 C01 [X(C10H4N2O4)] 0.0000285 -0.0001156 -0.0000592 @ -0.000290083 0.000229691 0.000006341 -0.000282648 -0.000249806 -0.000016283 0.000289311 0.000231259 -0.000011256 0.000286720 -0.000239469 -0.000002813 -0.001429250 -0.000009142 -0.000010814 0.001434093 -0.000005844 -0.000019174 -0.001001606 0.000493226 0.000008469 -0.000994692 -0.000498789 -0.000020450 0.001004215 0.000491266 -0.000015550 0.000994429 -0.000489427 -0.000000136 0.000001670 0.000128523 0.000001551 0.000002071 -0.000128837 0.000000415 0.001880561 -0.000730740 -0.000017937 0.001875251 0.000764654 0.000051792 -0.001889425 -0.000737563 0.000037881 -0.001877693 0.000751193 0.000010508 0.000000936 0.000218360 0.000000597 -0.000001028 -0.000219326 -0.000001614 0.000073489 -0.000000623 -0.000001612 -0.000076323 0.000001393 0.000000084 212.11799999999988 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000075696 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H4N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31586.inp" -scrdir="/scratch/" chk=000075696-Freq.chk nprocshared=8 mem=31GB #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 000075696 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.001889 0.000660 0.003502 0.001280 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.885640e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 986.6180820292 168 400 168 55 55 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 0 212.11799999999988 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.718705 0.000000 6.111789 7.721402 0.000000 7.721345 6.111709 4.718696 0.000000 2.383847 2.383839 6.870428 6.870353 0.000000 6.870395 6.870388 2.383838 2.383839 6.793403 0.000000 2.491356 3.593939 4.552633 5.237878 2.320479 4.639320 0.000000 3.593933 2.491354 5.237940 4.552569 2.320469 4.639322 1.421900 0.000000 4.552593 5.237921 2.491368 3.593934 4.639323 2.320485 2.375638 2.768671 0.000000 5.237890 4.552606 3.593930 2.491349 4.639310 2.320469 2.768639 2.375640 1.421893 0.000000 3.183882 4.895776 3.183933 4.895761 3.699397 3.699414 1.407266 2.479576 1.407270 2.479556 0.000000 4.895762 3.183897 4.895779 3.183858 3.699392 3.699388 2.479558 1.407266 2.479574 1.407271 2.931186 0.000000 1.251790 3.573538 5.792536 6.689977 1.420396 6.129523 1.506193 2.375812 3.834265 4.251748 2.631539 3.726153 0.000000 3.573515 1.251811 6.690029 5.792466 1.420369 6.129517 2.375802 1.506183 4.251765 3.834266 3.726150 2.631549 2.374187 0.000000 5.792520 6.690026 1.251793 3.573526 6.129543 1.420385 3.834288 4.251785 1.506206 2.375807 2.631576 3.726164 5.233558 5.746903 0.000000 6.689984 5.792487 3.573514 1.251803 6.129501 1.420374 4.251740 3.834255 2.375806 1.506183 3.726149 2.631530 5.746869 5.233522 2.374183 0.000000 3.062408 5.791014 3.062510 5.791025 4.253206 4.253258 2.197483 3.479710 2.197501 3.479704 1.094154 4.025340 2.954911 4.570137 2.954986 4.570162 0.000000 5.791023 3.062463 5.791009 3.062372 4.253232 4.253186 3.479708 2.197499 3.479707 2.197487 4.025340 1.094154 4.570166 2.954961 4.570145 2.954899 5.119494 0.000000 2.724638 2.724612 7.838050 7.837967 1.021904 7.815307 3.308090 3.308077 5.651328 5.651314 4.655325 4.655315 2.157747 2.157716 7.134846 7.134801 5.106491 5.106512 0.000000 7.838016 7.838008 2.724609 2.724635 7.815310 1.021907 5.651327 5.651329 3.308095 3.308084 4.655342 4.655318 7.134828 7.134822 2.157727 2.157736 5.106545 5.106471 8.837214 0.000000 C10H4N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:11,12,7,9,8,10,13,15,14,16,5,6,1,3,2,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14,15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.1,14.1,15.1,16.1/rA:20O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;;s9;s7s9;s8s10;s1s5s7;s2s5s8;s3s6s9;s4s6s10;s11;s12;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;; 0.9855175 0.3726034 0.2703788 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= 5460 NPrTT= 29268 LenC2= 4918 LenP2D= 17310. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 3.41D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 162 162 162 163 163 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -792.606922238731 -792.107991545276 0.498930693455 -792.616173708743 -0.508182163467 -792.969964047451 -0.353790338708 -792.969814708943 0.000149338508 -792.972544355040 -0.002729646097 -792.972637952021 -0.000093596982 -792.972648886585 -0.000010934564 -792.972651100627 -0.000002214042 -792.972722309638 -0.000071209011 -792.972722470137 -0.000000160499 -792.972722349871 0.000000120267 -792.972722498772 -0.000000148901 -792.972722500347 -0.000000001575 -792.972722500470 -0.000000000123 -792.972722500541 -0.000000000071 -792.972722500531 0.000000000010 -792.972722501 17 7.895046247273e+02 -3.826398477923e+03 1.257303048666e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289512. IVT= 105886 IEndB= 105886 NGot= 4160749568 MDV= 4059873377 LenX= 4059873377 LenY= 4059844712 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= 14196 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= 4160749196 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189868. 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= 14196 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= 9.87D-15 1.59D-09 XBig12= 6.94D+02 1.98D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.87D-15 1.59D-09 XBig12= 2.92D+02 3.75D+00. 60 vectors produced by pass 2 Test12= 9.87D-15 1.59D-09 XBig12= 1.09D+00 2.00D-01. 60 vectors produced by pass 3 Test12= 9.87D-15 1.59D-09 XBig12= 2.10D-03 7.31D-03. 59 vectors produced by pass 4 Test12= 9.87D-15 1.59D-09 XBig12= 9.09D-07 1.57D-04. 25 vectors produced by pass 5 Test12= 9.87D-15 1.59D-09 XBig12= 1.05D-10 1.44D-06. 2 vectors produced by pass 6 Test12= 9.87D-15 1.59D-09 XBig12= 3.41D-14 3.26D-08. 1 vectors produced by pass 7 Test12= 9.87D-15 1.59D-09 XBig12= 8.68D-17 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 327 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.843 -0.001 166.654 0.000 0.005 49.434 347.960 -0.004 497.635 0.000 0.021 74.343 (Enter /mnt/data/applications/G09/g09/l716.exe) PT667.900S Fri Jun 9 14:51:23 2017 -18.79719 -18.79718 -18.79718 -18.79718 -14.07964 -14.07963 -10.05844 -10.05844 -10.05844 -10.05841 -9.97720 -9.97719 -9.97694 -9.97692 -9.97342 -9.97340 -1.01378 -1.01346 -0.99756 -0.99747 -0.91228 -0.90963 -0.84264 -0.76656 -0.74950 -0.67684 -0.66263 -0.63089 -0.58400 -0.58047 -0.56866 -0.51609 -0.49574 -0.48052 -0.45876 -0.44798 -0.44774 -0.43990 -0.43142 -0.42782 -0.40837 -0.40132 -0.39516 -0.38534 -0.38142 -0.37070 -0.36981 -0.29022 -0.28921 -0.28447 -0.28023 -0.27266 -0.26925 -0.25114 -0.24739 -0.16582 -0.12008 -0.11962 -0.01842 -0.01311 -0.00706 0.03782 0.04628 0.07669 0.08042 0.09042 0.09937 0.10131 0.10143 0.12955 0.15257 0.16000 0.16561 0.16823 0.20118 0.20376 0.20842 0.21319 0.23202 0.23772 0.25056 0.25146 0.25481 0.27316 0.27420 0.27624 0.28191 0.28696 0.30752 0.30913 0.33316 0.33859 0.36221 0.36688 0.36779 0.37810 0.38181 0.38796 0.40528 0.41622 0.41947 0.42953 0.43584 0.45042 0.45332 0.50256 0.50412 0.51348 0.52276 0.53421 0.53629 0.57549 0.59036 0.60552 0.62591 0.65381 0.70349 0.70677 0.72858 0.73871 0.74565 0.74568 0.75648 0.75996 0.76428 0.79254 0.80153 0.80353 0.82514 0.83118 0.83300 0.86428 0.93630 0.94218 0.95233 0.95293 0.98029 0.99050 1.00781 1.04247 1.06134 1.10314 1.12812 1.15219 1.25837 1.31937 1.34784 1.38868 1.62893 1.64458 1.67211 1.73371 22.18571 22.41329 22.46532 22.47464 22.47678 22.54611 22.57664 22.67787 22.69602 22.75003 31.42223 31.42570 41.49709 41.50028 41.51305 41.54181 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 O O O O N N C C C C C C C C C C H H H H -0.182338 -0.182359 -0.182340 -0.182354 -0.419266 -0.419265 0.199895 0.199915 0.199897 0.199903 -0.498010 -0.498009 0.108757 0.108750 0.108753 0.108757 0.303430 0.303433 0.361225 0.361226 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.182338 -0.182359 -0.182340 -0.182354 -0.058041 -0.058039 0.199895 0.199915 0.199897 0.199903 -0.194580 -0.194576 0.108757 0.108750 0.108753 0.108757 0.00000 2.13724990e-05 -1.17151645e-04 -5.94940168e-05 1.87842593e+02 -7.08963349e-04 1.66654045e+02 -2.33830695e-04 5.13826749e-03 4.94340279e+01 -4.3619 -0.0011 -0.0008 -0.0006 6.3944 7.3634 69.7958 96.6941 154.5296 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 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 69.7958 96.6941 154.5296 170.5505 175.2817 199.7810 241.4003 254.5839 274.4333 352.3551 416.7869 481.1213 494.3834 545.8170 548.2124 609.9535 624.0955 627.9762 659.5451 661.4424 666.7415 677.3816 727.0353 741.3902 751.8465 754.2781 795.4336 796.5981 928.2769 955.8317 956.5373 1038.4810 1084.9261 1111.1316 1137.4927 1166.1554 1221.0225 1257.2535 1310.0943 1314.3393 1315.2092 1410.7087 1460.8365 1465.2213 1604.6513 1626.5186 1660.9662 1664.4602 1680.3418 1690.3603 3168.7259 3170.2902 3569.6259 3570.0781 15.3950 7.9154 12.8913 11.3394 9.2167 5.5656 10.4381 14.7662 7.2998 12.1934 2.9903 10.2945 12.2525 9.5524 6.5185 13.0981 12.0895 7.9950 4.3775 1.2749 1.1771 4.3762 3.8295 7.0191 5.0937 8.3029 4.5498 12.1045 4.3656 1.5127 1.4536 4.3968 1.6944 7.5808 9.0039 9.6302 1.2670 7.2808 10.9686 1.6044 1.6155 4.0900 10.2947 5.7118 10.4391 7.9918 7.9977 7.9278 12.9192 12.9078 1.0947 1.0946 1.0801 1.0803 0.0442 0.0436 0.1814 0.1943 0.1668 0.1309 0.3584 0.5639 0.3239 0.8919 0.3061 1.4040 1.7644 1.6767 1.1542 2.8711 2.7743 1.8576 1.1219 0.3286 0.3083 1.1831 1.1926 2.2731 1.6964 2.7832 1.6961 4.5256 2.2164 0.8143 0.7836 2.7937 1.1751 5.5144 6.8640 7.7161 1.1129 6.7807 11.0919 1.6329 1.6465 4.7956 12.9440 7.2249 15.8370 12.4571 12.9998 12.9405 21.4922 21.7301 6.4763 6.4820 8.1091 8.1121 0.0000 0.7931 1.7444 0.0000 15.5127 0.0000 0.0000 0.0000 0.0000 42.3954 8.5316 0.0000 0.0000 5.9561 0.0000 7.7166 0.0000 0.0000 0.0015 126.9164 0.0005 21.6793 198.6054 0.0000 17.0563 0.0000 0.0000 0.0000 0.0000 23.0724 0.0001 158.2665 2.6406 0.0000 36.8678 0.0000 0.0000 537.2566 0.0000 0.0006 13.2433 1.8246 2.7411 5.8184 0.0000 0.0000 0.0033 1029.4182 188.7123 0.0014 3.3040 0.0000 215.8786 0.3236 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.46 0.00 0.00 -0.46 0.00 0.00 -0.46 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 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