Gaussian 09 GINC-KIMIK2107 CBGUSER 000138987 EM64L-G09RevD.01 12-Jul-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 172.09389999999996 0 1 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15406.inp" -scrdir="/scratch/" chk=000138987.chk nprocshared=8 mem=21GB #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 000138987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 7 7 8 10 10 11 11 11 12 12 8 9 6 13 9 13 6 9 10 7 8 14 11 12 15 16 17 18 13 19 1.4171 1.372 1.4095 1.37 1.2267 1.2266 1.338 1.4842 1.4378 1.4321 1.3382 1.084 1.4918 1.3366 1.0844 1.0946 1.0946 1.0949 1.4774 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 6 9 2 2 5 6 6 8 1 1 7 1 1 3 5 5 12 8 8 8 16 16 17 10 10 13 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 13 9 10 10 5 7 7 8 14 14 7 11 11 3 5 5 12 15 15 16 17 18 17 18 18 13 19 19 4 12 12 121.5961 120.2366 119.6587 118.4657 121.8757 122.7253 115.3036 121.971 118.736 119.3683 121.8956 121.3233 114.3955 124.2811 121.3667 116.7148 121.9185 120.6985 119.3434 119.9581 110.2026 110.2086 112.0023 108.4019 107.9551 107.9592 120.6169 121.3092 118.0739 122.0913 117.257 120.6517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 13 13 6 6 9 9 10 10 6 6 10 10 6 6 9 9 2 2 5 5 6 6 14 14 1 1 1 7 7 7 5 5 15 15 10 10 19 19 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 8 8 9 9 6 6 13 13 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 13 7 11 3 5 5 7 4 12 2 7 2 7 1 3 1 3 12 15 12 15 8 14 8 14 1 11 1 11 16 17 18 16 17 18 13 19 13 19 2 4 2 4 -0.0033 -179.9621 -179.9352 0.0462 -0.0755 179.8789 -179.8846 0.0758 179.9624 0.011 0.0184 -179.933 -0.0497 179.9316 179.8924 -0.1264 0.0344 -179.9976 -179.9083 0.0597 -179.9217 0.0175 0.0331 179.9723 -0.0374 179.9171 -179.975 -0.0204 59.7646 -59.8322 179.9615 -120.1928 120.2104 0.0041 -0.0307 179.9819 -179.9985 0.0141 -0.0247 179.9362 179.9631 -0.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 104 114 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3820 LenP2D= 13612. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.10D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.01232 0.01492 0.01544 0.01732 0.01778 0.01961 0.01973 0.02046 0.02168 0.02308 0.02349 0.02483 0.04287 0.06591 0.07294 0.07473 0.15272 0.16000 0.16005 0.16032 0.16096 0.16425 0.20065 0.22890 0.23667 0.24717 0.25000 0.25003 0.25117 0.25666 0.28984 0.32508 0.33407 0.33693 0.34286 0.34347 0.34552 0.35508 0.35541 0.35701 0.38502 0.39723 0.40963 0.42450 0.49384 0.51241 0.55614 0.60541 0.87710 0.92624 RFO step: Lambda=-5.77691619D-06. 1 2 3 0.00156189 0.00000653 0.00000000 0.00000702 0.00000256 0.00000256 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.62359 2.79622 2.59808 2.84415 2.34546 2.33839 2.66572 2.75372 2.71845 2.70379 2.61113 2.05998 2.83208 2.61115 2.06925 2.08814 2.08814 2.08031 2.74633 2.06443 2.14050 2.13092 2.10381 2.07442 2.10496 2.11510 2.03950 2.12859 2.07182 2.09718 2.11418 2.12015 1.96203 2.20100 2.03651 2.00150 2.24517 2.11668 2.05887 2.10763 1.92646 1.92643 1.93663 1.86747 1.90266 1.90265 2.13498 2.12553 2.02268 2.01717 1.99426 2.27167 -0.00057 3.14114 3.13945 0.00097 0.00260 -3.13895 -3.13434 -0.00575 -3.14148 0.00007 0.00108 -3.14056 -0.00070 -3.13874 3.13991 0.00187 -0.00126 3.13965 3.14129 -0.00097 -3.14125 0.00004 0.00039 -3.14151 -0.00014 3.14132 -3.14142 0.00003 1.03041 -1.03040 -3.14158 -2.11106 2.11132 0.00014 -0.00236 3.13990 3.13993 -0.00100 0.00558 3.13183 -3.13664 -0.01039 0.00019 -0.00045 0.00003 0.00012 0.00051 0.00044 0.00007 0.00003 0.00007 0.00005 0.00021 0.00003 -0.00003 0.00029 0.00003 0.00004 0.00004 0.00006 -0.00005 0.00006 0.00012 -0.00005 -0.00005 0.00010 -0.00004 0.00001 -0.00005 0.00004 -0.00008 0.00002 0.00005 -0.00010 -0.00015 0.00026 -0.00004 0.00007 -0.00004 -0.00014 -0.00002 0.00016 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00011 -0.00014 -0.00013 0.00006 0.00008 0.00003 0.00002 0.00010 -0.00006 -0.00009 -0.00010 -0.00036 0.00027 -0.00003 -0.00002 -0.00007 -0.00006 0.00005 -0.00013 0.00009 -0.00009 0.00004 0.00008 0.00000 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00017 0.00014 0.00013 0.00010 -0.00030 0.00043 -0.00028 0.00045 -0.00017 0.00004 -0.00032 -0.00142 0.00050 0.00065 0.00116 -0.00074 -0.00018 -0.00066 0.00039 0.00002 -0.00022 0.00008 -0.00003 0.00003 0.00003 -0.00011 -0.00049 -0.00001 0.00051 0.00051 -0.00027 -0.00009 0.00035 -0.00061 0.00040 0.00020 0.00003 0.00028 -0.00031 -0.00042 -0.00035 0.00077 -0.00062 -0.00005 0.00067 0.00002 -0.00051 0.00049 -0.00042 -0.00042 0.00068 -0.00042 0.00028 0.00028 -0.00022 0.00036 -0.00014 -0.00017 0.00039 -0.00017 0.00067 0.00051 0.00163 -0.00114 -0.00212 -0.00221 -0.00712 0.00491 -0.00023 -0.00013 -0.00101 -0.00091 0.00085 -0.00232 0.00164 -0.00153 0.00104 0.00169 0.00026 0.00092 -0.00030 -0.00005 -0.00040 -0.00015 0.00013 0.00031 -0.00012 0.00006 -0.00043 0.00060 0.00008 -0.00060 0.00043 -0.00009 0.00216 0.00169 0.00149 0.00102 -0.00489 0.00931 -0.00444 0.00975 0.00079 -0.00176 0.00068 -0.00057 0.00018 0.00013 -0.00106 0.00083 0.00042 0.00063 -0.00009 0.00004 0.00003 0.00024 0.00006 0.00006 0.00006 0.00022 0.00062 0.00011 0.00005 -0.00059 -0.00023 0.00046 -0.00023 0.00043 -0.00063 0.00020 -0.00024 -0.00019 0.00043 -0.00012 -0.00033 0.00045 0.00072 0.00033 -0.00105 -0.00075 0.00018 0.00056 0.00031 0.00032 -0.00063 0.00020 -0.00009 -0.00008 0.00016 0.00047 -0.00063 0.00021 0.00028 -0.00048 0.00006 0.00009 0.00055 -0.00012 -0.00025 -0.00022 -0.00010 0.00046 0.00002 -0.00001 -0.00006 -0.00010 0.00010 -0.00067 0.00018 -0.00059 0.00015 0.00012 0.00007 0.00004 -0.00009 -0.00002 -0.00006 0.00002 0.00004 0.00000 -0.00004 -0.00007 0.00029 -0.00035 -0.00004 0.00032 -0.00032 -0.00001 0.00008 -0.00003 0.00011 0.00000 -0.00037 0.00029 -0.00026 0.00040 0.00061 -0.00172 0.00036 -0.00199 0.00068 0.00078 0.00010 0.00009 0.00024 -0.00003 0.00031 0.00006 -0.00019 0.00032 0.00004 0.00009 0.00009 0.00011 0.00013 0.00010 0.00056 -0.00008 -0.00050 0.00038 0.00012 -0.00018 -0.00023 0.00041 -0.00021 0.00010 0.00012 -0.00054 -0.00068 0.00122 0.00010 0.00028 -0.00038 -0.00072 -0.00033 0.00105 -0.00011 -0.00010 0.00004 -0.00022 0.00019 0.00020 -0.00006 0.00083 -0.00077 0.00006 0.00068 -0.00064 0.00073 0.00060 0.00219 -0.00126 -0.00237 -0.00243 -0.00722 0.00536 -0.00021 -0.00015 -0.00107 -0.00100 0.00095 -0.00299 0.00182 -0.00212 0.00119 0.00182 0.00034 0.00096 -0.00039 -0.00007 -0.00046 -0.00013 0.00016 0.00031 -0.00016 -0.00002 -0.00015 0.00025 0.00004 -0.00028 0.00012 -0.00009 0.00224 0.00166 0.00160 0.00102 -0.00525 0.00960 -0.00470 0.01015 2.62420 2.79451 2.59845 2.84216 2.34614 2.33916 2.66582 2.75381 2.71869 2.70376 2.61143 2.06004 2.83189 2.61147 2.06928 2.08823 2.08823 2.08041 2.74646 2.06453 2.14106 2.13083 2.10331 2.07480 2.10507 2.11492 2.03927 2.12899 2.07160 2.09728 2.11430 2.11962 1.96135 2.20222 2.03661 2.00178 2.24479 2.11596 2.05854 2.10868 1.92634 1.92633 1.93668 1.86725 1.90285 1.90285 2.13492 2.12635 2.02191 2.01722 1.99494 2.27102 0.00016 -3.14144 -3.14155 -0.00029 0.00023 -3.14138 -3.14156 -0.00039 3.14149 -0.00008 0.00001 -3.14157 0.00025 3.14145 -3.14146 -0.00025 -0.00007 3.14147 -3.14155 -0.00001 3.14154 -0.00003 -0.00007 3.14154 0.00003 -3.14156 -3.14158 0.00002 1.03026 -1.03015 -3.14154 -2.11134 2.11143 0.00005 -0.00012 3.14156 3.14153 0.00002 0.00033 3.14143 -3.14134 -0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000513 0.000148 0.008015 0.001562 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065691e-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 1 1 2 2 3 4 5 5 5 6 7 7 8 10 10 11 11 11 12 12 8 9 6 13 9 13 6 9 10 7 8 14 11 12 15 16 17 18 13 19 1.3883 1.4797 1.3748 1.5051 1.2412 1.2374 1.4106 1.4572 1.4385 1.4308 1.3817 1.0901 1.4987 1.3818 1.095 1.105 1.105 1.1009 1.4533 1.0924 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 6 6 6 9 2 2 5 6 6 8 1 1 7 1 1 3 5 5 12 8 8 8 16 16 17 10 10 13 2 2 4 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 9 13 9 10 10 5 7 7 8 14 14 7 11 11 3 5 5 12 15 15 16 17 18 17 18 18 13 19 19 4 12 12 122.6417 122.0925 120.5396 118.8553 120.6051 121.1864 116.8546 121.959 118.7063 120.1598 121.1338 121.4759 112.4158 126.1083 116.6834 114.6774 128.6388 121.277 117.9648 120.7582 110.3778 110.3765 110.9608 106.9979 109.0143 109.0138 122.3253 121.7837 115.891 115.5752 114.2625 130.157 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001 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 9 9 8 8 13 13 6 6 9 9 10 10 6 6 10 10 6 6 9 9 2 2 5 5 6 6 14 14 1 1 1 7 7 7 5 5 15 15 10 10 19 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 8 8 9 9 6 6 13 13 6 6 6 6 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 12 12 12 12 13 13 13 7 11 3 5 5 7 4 12 2 7 2 7 1 3 1 3 12 15 12 15 8 14 8 14 1 11 1 11 16 17 18 16 17 18 13 19 13 19 2 4 2 -0.0327 -180.0257 -180.1226 0.0554 0.149 -179.8483 -179.5845 -0.3295 180.0065 0.0037 0.0617 -179.9411 -0.0401 180.1635 -180.0963 0.1073 -0.0723 179.8889 -180.0171 -0.0558 180.0196 0.0021 0.0223 180.0048 -0.0077 -180.0158 -179.9901 0.0019 59.038 -59.0379 -179.9992 -120.9546 120.9695 0.0082 -0.1352 179.9029 179.9046 -0.0573 0.3197 179.4405 -179.7162 -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 = -0.0004|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0003 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.170590 0.000000 2.266956 4.780700 0.000000 6.247912 2.273133 6.288895 0.000000 2.432300 2.411675 2.373344 4.049926 0.000000 2.763800 1.409504 3.559292 3.543266 1.338032 0.000000 2.402234 2.400673 4.058344 4.673802 2.422923 1.432124 0.000000 1.417136 3.627985 3.558284 5.878594 2.784226 2.384210 1.338179 0.000000 1.371991 3.763302 1.226667 5.533663 1.484207 2.441022 2.831750 2.434744 0.000000 3.763859 2.786436 2.897628 3.551421 1.437822 2.385707 3.725909 4.220980 2.554225 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13232 0.85932 0.95286 0.87772 1.21083 1.01573 1.22565 0.34224 0.14571 0.44881 1.13232 0.85930 0.95343 0.87449 0.99458 1.22987 1.22946 0.10189 0.37891 0.44754 1.13249 0.85916 0.97592 0.85184 1.30757 1.05937 1.02384 0.43078 0.19598 0.36176 1.13250 0.85915 0.97753 0.84739 1.08848 1.28954 1.00991 0.23298 0.39119 0.36032 1.17416 0.81392 0.74570 0.44032 0.91232 0.92601 0.84758 0.01024 -0.16771 0.24308 1.17441 0.81374 0.77498 0.32065 0.79828 0.95696 0.80029 -0.05449 -0.06776 0.17695 1.17420 0.81406 0.74511 0.51941 0.90610 0.95680 0.83154 0.01948 0.22477 0.24675 1.17450 0.81393 0.77990 0.30575 0.98314 0.73743 0.78572 -0.02964 -0.11077 0.18460 1.17444 0.81388 0.79744 0.19265 0.86370 0.86553 0.78045 0.18787 0.06255 0.15876 1.17438 0.81395 0.76193 0.50539 0.92751 0.97786 0.72382 -0.03343 0.16475 0.20448 1.17413 0.81432 0.72666 0.71881 0.89046 0.92275 0.95020 0.15202 0.18892 0.22321 1.17434 0.81409 0.75691 0.52455 0.97089 0.89290 0.77571 0.09315 0.08444 0.22988 1.17447 0.81398 0.80161 0.22212 0.82363 0.90795 0.77300 0.06042 0.16849 0.16123 0.50852 0.20373 0.51238 0.20149 0.50674 0.23474 0.50677 0.23469 0.50941 0.24595 0.51131 0.21808 3.3552 1.9711 -0.0007 3.8913 -82.3050 -77.5156 -72.8729 22.9116 -0.0141 0.0039 -4.7405 0.0489 4.6916 22.9116 -0.0141 0.0039 70.1846 21.0838 0.0087 -6.1572 -7.5632 0.0376 -1.2054 -2.0890 -0.0099 -0.0366 -2278.4615 -888.0284 -76.5843 173.6158 -0.1806 60.1622 0.0509 -0.0032 -0.0086 -511.3570 -352.6024 -162.0030 0.0518 0.0029 -22.3394 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.168106 0.000000 2.319360 4.851242 0.000000 6.328097 2.324734 6.457806 0.000000 2.472536 2.426656 2.433634 4.134962 0.000000 2.794793 1.374847 3.669910 3.588004 1.410640 0.000000 2.416611 2.390512 4.142842 4.713563 2.484694 1.430786 0.000000 1.388343 3.649705 3.598717 5.960625 2.841177 2.419825 1.381748 0.000000 1.479698 3.756028 1.241162 5.591721 1.457204 2.490458 2.908718 2.516574 0.000000 3.814677 2.818054 2.976735 3.661583 1.438542 2.453152 3.783147 4.278580 2.515417 0.000000 2.400070 4.957772 4.711928 7.281658 4.332324 3.846435 2.568253 1.498671 3.811914 5.770845 0.000000 4.929751 2.484929 4.355577 2.441868 2.458175 2.837218 4.267424 5.101301 3.785139 1.381760 6.590080 0.000000 5.168172 1.505060 5.221920 1.237421 2.905735 2.520737 3.803591 4.939187 4.362866 2.483728 6.337403 1.453296 0.000000 3.407737 2.614993 5.232750 4.796662 3.464559 2.191500 1.090094 2.157567 3.998694 4.644163 2.842155 4.887275 4.119906 0.000000 4.167855 3.912244 2.678903 4.585372 2.178472 3.432668 4.657735 4.915815 2.709159 1.094998 6.362320 2.157743 3.478076 5.597995 0.000000 2.678454 5.609857 4.843065 7.912662 4.789415 4.458739 3.284262 2.149490 4.097082 6.201466 1.104994 7.099330 6.939436 3.607616 6.700828 0.000000 2.678433 5.610163 4.843728 7.914212 4.789457 4.458906 3.284325 2.149473 4.096817 6.201965 1.104993 7.099853 6.938912 3.607758 6.701716 1.776490 0.000000 3.347881 5.008755 5.662285 7.282447 4.909545 4.126740 2.708200 2.153661 4.654640 6.323667 1.100850 6.959723 6.478594 2.533257 7.040837 1.795973 1.795968 0.000000 5.923403 3.470142 5.060052 2.728588 3.459646 3.929354 5.359182 6.176336 4.679629 2.166300 7.669438 1.092448 2.166111 5.954825 2.517197 8.157722 8.158789 8.052076 0.000000 1.5067649 0.5833388 0.4216478 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= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 4095 NPrTT= 21612 LenC2= 3809 LenP2D= 13528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.17D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -646.327735643640 -646.273232151119 0.054503492520 -646.305955782697 -0.032723631577 -644.169092702320 2.136863080377 -646.506499513198 -2.337406810878 -646.537432280404 -0.030932767207 -646.580008175549 -0.042575895145 -646.644462932098 -0.064454756548 -646.645882454089 -0.001419521991 -646.646829231073 -0.000946776983 -646.647073151551 -0.000243920479 -646.647095638906 -0.000022487354 -646.647096761126 -0.000001122221 -646.647227445930 -0.000130684804 -646.647227452395 -0.000000006465 -646.647227574579 -0.000000122184 -646.647227642120 -0.000000067541 -646.647227663572 -0.000000021451 -646.647227664527 -0.000000000955 -646.647227664555 -0.000000000028 -646.647227664575 -0.000000000020 -646.647227664580 -0.000000000005 -646.647227665 22 6.445957346236e+02 -3.017078813518e+03 9.733978354433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32003027e+00 7.75501639e-01 -2.61624418e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030420710 0.031514554 -0.000017163 0.040616066 0.019373098 0.000069661 0.013945068 -0.032317387 -0.000035406 -0.026057743 0.029969484 0.000011534 0.010491774 -0.041411104 -0.000083300 -0.007890450 0.056492471 0.000030945 -0.034142794 0.011312546 0.000041632 0.030787020 -0.007654215 -0.000087050 -0.048425139 -0.000377676 0.000118808 0.027252037 -0.025204395 0.000000417 0.001468685 -0.005714949 -0.000005058 -0.016906948 0.019186517 0.000075410 -0.027649235 -0.052833565 -0.000143691 0.000603012 0.004213429 0.000012309 0.005046698 -0.006794858 0.000000909 0.005738690 -0.002323521 -0.004153987 0.005778151 -0.002326295 0.004165919 -0.004009883 0.003082837 0.000011222 -0.007065719 0.001813027 -0.000013112 0.056492471 0.019817788 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -646.668647897031 -646.668734861408 -0.000086964377 -646.668717536783 0.000017324625 -646.668737134294 -0.000019597511 -646.668737546534 -0.000000412240 -646.668737715582 -0.000000169047 -646.668737724825 -0.000000009243 -646.668737725295 -0.000000000470 -646.668737725397 -0.000000000102 -646.668737725407 -0.000000000011 -646.668737725420 -0.000000000012 -646.668737725 11 6.437896578459e+02 -2.992164753214e+03 9.615644865032e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089881. IVT= 81068 IEndB= 81068 NGot= 2818572288 MDV= 2766944440 LenX= 2766944440 LenY= 2766923835 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.847861 -18.847712 -18.782363 -18.780831 -10.055740 -10.052671 -10.029236 -10.024231 -9.963589 -9.962338 -9.948714 -9.947682 -9.932352 -1.039750 -1.034649 -0.976144 -0.974079 -0.801167 -0.775432 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1.634202 1.689251 1.730469 22.233186 22.402241 22.443393 22.493186 22.511667 22.597495 22.618827 22.675935 22.703703 41.464970 41.480211 41.524667 41.539123 29.115008 29.114962 29.116523 29.116662 15.956132 15.957169 15.954791 15.957205 15.954534 15.952000 15.954497 15.952575 15.955077 2.478116 2.541161 2.738581 2.738298 1.769369 1.735031 1.686425 1.597966 1.974527 1.731490 1.772623 1.642051 1.595599 1.550877 1.298024 1.436339 1.579432 1.464387 1.755245 1.288269 1.718703 2.047866 1.994913 1.631997 1.639694 1.683755 2.314977 2.199826 1.620584 1.947768 2.445395 2.484336 1.734068 1.807538 2.078492 1.886235 2.013815 2.669250 2.769272 1.220754 2.183325 1.681323 1.459107 2.044299 1.689681 0.909058 1.525071 1.402591 1.684498 1.328841 1.629572 1.549503 1.219618 1.299657 1.374545 1.461458 1.999003 1.268164 1.687582 1.728001 1.819001 1.292474 2.130654 2.214731 2.062390 1.374469 1.985975 1.398192 1.811641 2.030220 1.472899 2.407188 1.435038 2.579134 2.190546 1.539877 2.297647 2.263169 2.728219 3.232964 2.457595 2.832513 3.289233 2.305904 2.081658 2.076111 2.696709 2.691531 2.556028 2.341654 2.693502 2.664237 2.674866 2.666714 3.030571 2.708574 2.720791 2.693183 2.861457 2.884058 2.810531 2.926943 2.885921 2.522034 2.769428 2.736419 2.739653 3.054673 3.012887 2.900196 2.927828 2.825312 5.189491 5.196501 5.294237 5.396251 57.407134 57.405669 57.407623 57.396883 57.402813 57.391205 57.399927 57.393857 57.386623 105.848038 105.846847 105.841911 105.839976 6.437896578459D+02 PT620S 2017-07-12T09:11:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C H H H H H H -0.211183 -0.201775 -0.198708 -0.189000 0.054383 0.306002 -0.438216 0.375449 0.102736 -0.220635 -0.761474 -0.316856 0.093094 0.287748 0.286127 0.258513 0.258539 0.244643 0.270613 0.00000 -10.05267 -10.02924 -10.02423 -9.96359 -9.96234 -9.94871 -9.94768 -9.93235 -1.03975 -1.03465 -0.97614 -0.97408 -0.80117 -0.77543 -0.74437 -0.68316 -0.63456 -0.62027 -0.60016 -0.54240 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.84786 -18.84771 -18.78236 -18.78083 -10.05574 -10.05267 -10.02924 -10.02423 -9.96359 -9.96234 -9.94871 -9.94768 -9.93235 -1.03975 -1.03465 -0.97614 -0.97408 -0.80117 -0.77543 -0.74437 -0.68316 -0.63456 -0.62027 -0.60016 -0.54240 -0.51250 -0.50059 -0.45221 -0.44619 -0.43393 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85923 0.95708 0.89734 1.19410 1.00924 1.20968 0.37910 0.15061 0.45466 1.13243 0.85920 0.95764 0.90039 0.98529 1.21710 1.20555 0.13985 0.39755 0.45201 1.13254 0.85912 0.97984 0.85710 1.27878 1.05849 1.03524 0.41406 0.20986 0.36664 1.13256 0.85909 0.98303 0.85127 1.10875 1.23541 1.02482 0.25849 0.35247 0.36343 1.17417 0.81402 0.74237 0.44421 0.90055 0.90245 0.86635 -0.02403 -0.16735 0.26719 1.17448 0.81379 0.78019 0.33166 0.81761 0.94219 0.76314 -0.05656 -0.05052 0.17299 1.17423 0.81412 0.74262 0.53618 0.88767 0.94838 0.83690 0.01769 0.21176 0.26309 1.17457 0.81393 0.78547 0.32438 0.97286 0.75711 0.75070 -0.02429 -0.10032 0.18523 1.17459 0.81382 0.79566 0.26131 0.84698 0.83866 0.76838 0.18627 0.06224 0.16670 1.17445 0.81398 0.76298 0.54060 0.91826 0.97002 0.70257 -0.02508 0.14744 0.20159 1.17416 0.81433 0.72580 0.72530 0.88066 0.92387 0.94405 0.14705 0.19353 0.22485 1.17432 0.81420 0.75197 0.52332 0.95497 0.88012 0.80088 0.07956 0.05967 0.25036 1.17467 0.81389 0.80456 0.26547 0.78143 0.89230 0.76019 0.07050 0.14930 0.16782 0.50608 0.21280 0.50776 0.21352 0.50202 0.23890 0.50202 0.23892 0.50740 0.25362 0.50728 0.23260 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C H H H H H H -0.243449 -0.246998 -0.191663 -0.169311 0.080070 0.311023 -0.432628 0.360359 0.085402 -0.206810 -0.753588 -0.289364 0.119863 0.281125 0.278728 0.259085 0.259054 0.238987 0.260116 0.00000 1.07139448e+00 6.17195264e-01 4.22406744e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7232 1.5688 0.0107 3.1428 -80.5333 -77.2309 -73.6173 23.5017 -0.0266 0.0059 -3.4061 -0.1038 3.5099 23.5017 -0.0266 0.0059 64.4762 16.6334 0.0226 -5.7463 -7.0957 0.1051 -0.3970 -2.5058 0.0191 -0.0896 -2307.0895 -906.0213 -78.2894 178.6938 -0.1315 58.9001 0.0001 0.2102 0.0225 -532.5580 -366.4182 -167.3934 0.1302 0.1076 -23.4806 0 -646.6687377 4.22E-9 3.265E-4 -2.532358,-0.0771519,2.6095099,17.4729557,-0.0198096,0.0044175 C01 [X(C9H6O4)] 1.0713945 0.6171953 0.0042241 @ -0.000348221 -0.000479902 0.000086751 0.000048070 0.000187433 0.000334643 0.000117001 -0.000500031 0.000163928 -0.000332488 0.000318083 0.000661140 -0.000106398 0.000014503 0.000128207 0.000081102 -0.000055272 0.000165356 -0.000214171 0.000061716 -0.000038928 0.000174447 0.000330239 0.000001463 0.000266194 0.000811773 -0.000389989 0.000131975 -0.000300432 0.000028116 0.000029517 -0.000136799 0.000010165 -0.000058574 0.000192334 0.000513221 0.000221736 -0.000502708 -0.001647741 -0.000013403 0.000022748 0.000003460 0.000086819 -0.000013378 -0.000065604 0.000029664 -0.000037151 -0.000019179 0.000033366 -0.000035341 0.000017636 -0.000030362 0.000047549 -0.000001957 -0.000116275 0.000074634 0.000049314 172.09389999999996 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000138987 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18779.inp" -scrdir="/scratch/" chk=000138987-Freq.chk nprocshared=8 mem=21GB #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 000138987 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001648 0.000327 0.008460 0.002538 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.231763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 740.1418569847 142 336 142 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.168106 0.000000 2.319360 4.851242 0.000000 6.328097 2.324734 6.457807 0.000000 2.472535 2.426656 2.433634 4.134963 0.000000 2.794792 1.374847 3.669910 3.588005 1.410640 0.000000 2.416611 2.390513 4.142843 4.713563 2.484694 1.430786 0.000000 1.388344 3.649705 3.598717 5.960625 2.841177 2.419824 1.381747 0.000000 1.479697 3.756028 1.241162 5.591721 1.457204 2.490458 2.908719 2.516574 0.000000 3.814677 2.818054 2.976735 3.661583 1.438543 2.453152 3.783147 4.278579 2.515417 0.000000 2.400070 4.957773 4.711928 7.281658 4.332323 3.846435 2.568253 1.498671 3.811915 5.770845 0.000000 4.929751 2.484929 4.355577 2.441869 2.458175 2.837219 4.267424 5.101301 3.785139 1.381760 6.590080 0.000000 5.168172 1.505059 5.221920 1.237421 2.905735 2.520738 3.803591 4.939186 4.362866 2.483728 6.337403 1.453296 0.000000 3.407738 2.614994 5.232750 4.796663 3.464559 2.191501 1.090094 2.157567 3.998695 4.644164 2.842155 4.887276 4.119906 0.000000 4.167854 3.912244 2.678903 4.585373 2.178473 3.432668 4.657735 4.915814 2.709160 1.094999 6.362320 2.157742 3.478077 5.597995 0.000000 2.678455 5.609857 4.843065 7.912662 4.789415 4.458739 3.284262 2.149491 4.097082 6.201466 1.104994 7.099330 6.939436 3.607616 6.700828 0.000000 2.678433 5.610163 4.843729 7.914212 4.789456 4.458906 3.284325 2.149474 4.096817 6.201965 1.104993 7.099853 6.938912 3.607758 6.701717 1.776489 0.000000 3.347882 5.008755 5.662285 7.282447 4.909545 4.126740 2.708200 2.153662 4.654640 6.323667 1.100850 6.959723 6.478594 2.533257 7.040837 1.795973 1.795968 0.000000 5.923403 3.470141 5.060052 2.728588 3.459647 3.929354 5.359182 6.176336 4.679629 2.166300 7.669438 1.092448 2.166112 5.954826 2.517197 8.157723 8.158789 8.052077 0.000000 C9H6O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:11,10,12,7,8,5,6,13,9,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.1,11.1/rA:19OOO1O1C3C3C3C3C3C3CC3C3HHHHHH/rB:;;;;s2s5;s6;s1s7;s1s3s5;s5;s8;s10;s2s4s12;s7;s10;s11;s11;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.5067647 0.5833388 0.4216478 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= 4095 NPrTT= 21612 LenC2= 3809 LenP2D= 13528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.17D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -646.368452332505 -646.382512730818 -0.014060398313 -646.456990222725 -0.074477491907 -645.908276996240 0.548713226485 -646.644888402948 -0.736611406708 -646.664200714451 -0.019312311503 -646.668002067512 -0.003801353061 -646.668561033639 -0.000558966127 -646.668626114460 -0.000065080821 -646.668638716876 -0.000012602417 -646.668745468109 -0.000106751233 -646.668736353826 0.000009114283 -646.668745945526 -0.000009591700 -646.668746378155 -0.000000432629 -646.668746415113 -0.000000036958 -646.668746422279 -0.000000007165 -646.668746422589 -0.000000000311 -646.668746422707 -0.000000000117 -646.668746422717 -0.000000000010 -646.668746423 19 6.437896333625e+02 -2.992164733400e+03 9.615644966298e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090113. IVT= 81300 IEndB= 81300 NGot= 2818572288 MDV= 2766944208 LenX= 2766944208 LenY= 2766923603 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571952 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014663. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 7.36D-15 1.67D-09 XBig12= 6.84D+02 2.07D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 1.74D+02 1.85D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.05D+00 1.50D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 8.69D-04 3.27D-03. 50 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 3.13D-07 6.74D-05. 14 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 3.90D-11 6.11D-07. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 4.42D-15 8.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 294 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.198 0.582 123.498 -0.001 0.007 47.740 415.945 49.114 293.265 -0.109 -0.011 71.252 (Enter /mnt/data/applications/G09/g09/l716.exe) PT491.500S 2017-07-12T09:12:25.000+02:00 -18.84786 -18.84771 -18.78236 -18.78083 -10.05574 -10.05267 -10.02924 -10.02423 -9.96359 -9.96235 -9.94871 -9.94768 -9.93235 -1.03975 -1.03465 -0.97614 -0.97408 -0.80117 -0.77543 -0.74437 -0.68316 -0.63456 -0.62027 -0.60016 -0.54240 -0.51250 -0.50059 -0.45222 -0.44619 -0.43393 -0.42622 -0.41910 -0.39887 -0.39847 -0.39088 -0.38764 -0.38426 -0.35864 -0.33901 -0.33637 -0.33019 -0.31070 -0.26764 -0.25831 -0.25479 -0.22678 -0.12618 -0.10204 -0.05127 -0.00648 0.02388 0.03609 0.07243 0.07535 0.08147 0.10829 0.11195 0.12240 0.14197 0.14363 0.14685 0.15044 0.16943 0.18348 0.19484 0.20821 0.21780 0.22806 0.23511 0.24835 0.26299 0.27012 0.28882 0.29031 0.29359 0.30107 0.32295 0.33507 0.34169 0.34799 0.35027 0.35534 0.37318 0.39843 0.40696 0.41887 0.42994 0.44988 0.45938 0.45999 0.46613 0.48176 0.50543 0.52301 0.57104 0.58724 0.63469 0.65251 0.67736 0.70759 0.72768 0.73827 0.75621 0.78539 0.79950 0.80834 0.82536 0.84603 0.85701 0.88109 0.90506 0.94204 0.95129 0.95526 0.98407 1.01618 1.03347 1.06792 1.07449 1.15347 1.18069 1.20070 1.25471 1.31735 1.36682 1.60206 1.63419 1.68924 1.73046 22.23319 22.40224 22.44339 22.49319 22.51167 22.59749 22.61883 22.67594 22.70370 41.46497 41.48021 41.52467 41.53913 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O C C C C C C C C C H H H H H H -0.243447 -0.246981 -0.191661 -0.169317 0.079986 0.310932 -0.432630 0.360394 0.085461 -0.206743 -0.753600 -0.289350 0.119874 0.281121 0.278721 0.259083 0.259052 0.238993 0.260114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.243447 -0.246981 -0.191661 -0.169317 0.079986 0.310932 -0.151510 0.360394 0.085461 0.071977 0.003528 -0.029236 0.119874 0.00000 1.09273399e+00 -5.78480440e-01 -4.22348143e-03 1.84197769e+02 5.81947678e-01 1.23498124e+02 -1.22279930e-03 6.51640413e-03 4.77402217e+01 -10.7000 -0.0009 -0.0006 -0.0005 6.1499 7.2137 86.7684 88.6959 122.4539 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 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 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