Gaussian 09 GINC-KIMIK2150 CBGUSER 000006755 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,8,9,10,4,5,6,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:19OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s3s7s10;s8;s9s12;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7714.inp" -scrdir="/scratch/" chk=000006755.chk nprocshared=12 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 000006755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 3 4 4 4 5 5 6 7 8 8 9 9 10 10 12 12 13 6 19 7 11 5 6 8 7 9 10 11 12 14 13 15 11 16 13 17 18 1.385 0.9726 1.2208 1.2213 1.4038 1.4741 1.4041 1.4741 1.3998 1.3394 1.5012 1.3979 1.0877 1.3924 1.0864 1.4733 1.0846 1.3922 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 4 4 7 1 1 4 2 2 5 4 4 12 5 5 13 6 6 11 3 3 7 8 8 13 9 9 12 1 4 4 4 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 19 6 8 8 7 9 9 4 10 10 5 11 11 12 14 14 13 15 15 11 16 16 7 10 10 13 17 17 12 18 18 108.9358 120.4515 117.945 121.6035 119.3469 121.3258 119.3273 119.343 118.15 122.488 123.1836 118.0866 118.7298 120.9014 120.8734 118.2252 119.7047 121.313 118.9824 120.7768 122.2579 116.9629 119.016 122.7769 118.2069 120.2178 119.8427 119.9395 119.9053 120.0566 120.0381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 2 2 5 5 4 4 14 14 5 5 15 15 6 6 16 16 8 8 17 17 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 7 9 7 9 1 10 1 10 12 14 12 14 2 11 2 11 13 15 13 15 11 16 11 16 3 10 3 10 13 17 13 17 12 18 12 18 3 7 3 7 9 18 9 18 -179.3994 -0.9486 0.0155 -179.9987 -179.9857 0.0001 178.367 -0.0136 -1.6318 179.9877 0.0086 179.9642 -179.9926 -0.037 179.9499 0.0292 -0.0362 -179.9569 -0.0058 -179.9965 179.98 -0.0107 -178.4344 0.9884 -0.0354 179.3873 0.0967 -179.9997 -179.9785 -0.0749 -0.0117 179.9871 -179.9684 0.0304 0.0028 -179.9909 179.9937 0.0001 179.9785 0.0788 0.5262 -179.3735 0.0058 179.9995 -179.993 0.0007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 114 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= 3859 LenP2D= 13940. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.09D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00928 0.00994 0.01525 0.01615 0.01818 0.01890 0.01967 0.02061 0.02079 0.02099 0.02138 0.02154 0.02168 0.02191 0.02316 0.04178 0.12349 0.15883 0.16000 0.16000 0.16022 0.16183 0.21959 0.22595 0.23423 0.23733 0.24462 0.24712 0.25000 0.25206 0.27038 0.30251 0.30661 0.34205 0.35055 0.35180 0.35243 0.35275 0.35423 0.36011 0.40610 0.41909 0.44592 0.45508 0.46108 0.46467 0.47929 0.52015 0.58565 0.72528 0.94183 RFO step: Lambda=-3.10302324D-05. 1 2 3 0.00245585 0.00001043 0.00000000 0.00001063 0.00000619 0.00000619 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 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 2.62765 1.87311 2.38515 2.39978 2.70009 2.78382 2.67452 2.82737 2.67480 2.60623 2.94828 2.66820 2.06556 2.66520 2.06978 2.75515 2.07374 2.67490 2.06966 2.06877 1.94759 2.07219 2.09189 2.11911 2.11386 2.08659 2.08274 1.98299 2.14681 2.15337 2.13431 2.09660 2.05220 2.09339 2.07559 2.11420 2.10171 2.05700 2.12447 2.12849 2.12021 2.03448 2.09195 2.14495 2.04621 2.10117 2.08874 2.09328 2.09162 2.09597 2.09559 -3.13675 -0.00065 -0.00040 3.14044 3.14143 -0.00092 -3.14115 0.00596 0.00020 -3.13588 0.00065 -3.14152 -3.14070 0.00032 -3.13582 -0.00791 0.00653 3.13444 0.00064 -3.14094 3.14150 -0.00009 -3.13780 0.00257 -0.00223 3.13813 -0.01494 3.13941 3.14002 0.01119 -0.00010 3.14125 -3.14111 0.00024 -0.00010 3.14142 3.14149 -0.00017 -3.13482 -0.00641 0.00794 3.13635 -0.00018 3.14148 -3.14153 0.00014 0.00067 -0.00045 -0.00169 -0.00235 -0.00017 0.00005 0.00041 0.00022 -0.00005 0.00047 -0.00050 0.00021 0.00000 0.00029 -0.00014 0.00128 0.00001 0.00014 -0.00006 0.00004 0.00001 0.00056 -0.00022 -0.00034 -0.00023 0.00020 0.00002 0.00052 -0.00013 -0.00038 -0.00018 -0.00006 0.00024 0.00019 0.00034 -0.00053 0.00001 0.00045 -0.00047 -0.00014 0.00021 -0.00006 0.00042 -0.00037 -0.00004 -0.00017 0.00010 0.00007 -0.00001 0.00004 -0.00003 -0.00013 0.00007 -0.00004 0.00003 -0.00006 0.00001 0.00004 -0.00016 0.00006 -0.00014 -0.00001 0.00001 -0.00003 -0.00001 -0.00022 0.00037 -0.00029 0.00030 -0.00001 -0.00003 0.00006 0.00004 -0.00023 -0.00012 -0.00001 0.00010 0.00061 0.00006 0.00004 -0.00051 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00023 0.00035 -0.00033 0.00025 0.00000 0.00000 -0.00001 0.00000 0.00225 -0.00023 -0.00189 -0.00458 -0.00041 0.00028 0.00069 0.00207 -0.00113 0.00013 0.00070 0.00125 -0.00007 0.00144 -0.00024 0.00561 0.00025 0.00029 -0.00002 0.00025 -0.00125 0.00234 -0.00117 -0.00117 -0.00097 0.00110 -0.00013 0.00096 -0.00004 -0.00092 -0.00039 0.00008 0.00033 0.00093 0.00262 -0.00355 0.00018 0.00370 -0.00388 -0.00016 0.00365 -0.00349 0.00291 -0.00230 -0.00060 -0.00066 -0.00010 0.00076 -0.00038 -0.00037 0.00076 -0.00456 0.00033 0.00010 0.00075 -0.00007 0.00058 -0.00083 -0.00573 -0.00066 -0.00556 -0.00025 0.00004 -0.00043 -0.00013 -0.00512 0.00820 -0.00578 0.00755 -0.00048 -0.00057 0.00016 0.00007 -0.00325 -0.00207 0.00211 0.00328 0.01424 0.00165 0.00121 -0.01138 -0.00018 0.00002 -0.00048 -0.00029 0.00005 0.00006 0.00014 0.00015 -0.00648 0.00652 -0.00760 0.00540 0.00028 0.00028 0.00009 0.00008 -0.00024 -0.00072 -0.00069 0.00007 -0.00038 -0.00050 -0.00003 -0.00085 0.00026 0.00014 -0.00195 -0.00056 0.00009 -0.00044 -0.00026 -0.00011 -0.00032 -0.00016 -0.00021 -0.00019 0.00014 0.00045 -0.00001 -0.00044 -0.00035 0.00000 0.00035 0.00091 -0.00032 -0.00059 0.00005 -0.00044 0.00040 0.00009 0.00048 -0.00058 -0.00025 0.00039 -0.00015 -0.00012 -0.00105 0.00117 -0.00055 0.00034 0.00021 -0.00012 0.00022 -0.00011 0.00028 0.00026 -0.00054 -0.00043 0.00038 0.00022 0.00041 0.00020 0.00040 0.00052 -0.00030 0.00053 -0.00028 -0.00047 -0.00007 -0.00049 -0.00009 -0.00023 -0.00011 -0.00043 -0.00030 -0.00022 -0.00013 -0.00003 0.00006 -0.00065 -0.00051 0.00024 0.00038 0.00010 0.00018 -0.00003 0.00005 0.00037 0.00037 -0.00004 -0.00004 0.00011 0.00015 0.00002 0.00005 -0.00003 -0.00011 -0.00016 -0.00025 -0.00019 -0.00022 -0.00019 -0.00022 0.00202 -0.00095 -0.00259 -0.00450 -0.00078 -0.00022 0.00066 0.00122 -0.00086 0.00027 -0.00125 0.00069 0.00003 0.00100 -0.00050 0.00550 -0.00008 0.00012 -0.00023 0.00006 -0.00111 0.00280 -0.00118 -0.00162 -0.00132 0.00110 0.00022 0.00188 -0.00036 -0.00151 -0.00032 -0.00034 0.00074 0.00103 0.00310 -0.00413 -0.00006 0.00410 -0.00403 -0.00028 0.00259 -0.00232 0.00239 -0.00193 -0.00038 -0.00078 0.00013 0.00065 -0.00010 -0.00011 0.00022 -0.00499 0.00070 0.00032 0.00116 0.00013 0.00098 -0.00031 -0.00603 -0.00012 -0.00584 -0.00073 -0.00003 -0.00092 -0.00022 -0.00536 0.00809 -0.00621 0.00725 -0.00070 -0.00069 0.00013 0.00014 -0.00389 -0.00258 0.00235 0.00366 0.01433 0.00182 0.00118 -0.01133 0.00019 0.00038 -0.00052 -0.00033 0.00016 0.00021 0.00016 0.00020 -0.00652 0.00640 -0.00777 0.00515 0.00009 0.00005 -0.00010 -0.00014 2.62966 1.87216 2.38256 2.39527 2.69930 2.78361 2.67518 2.82859 2.67394 2.60650 2.94703 2.66889 2.06559 2.66621 2.06928 2.76065 2.07366 2.67502 2.06943 2.06883 1.94649 2.07498 2.09071 2.11749 2.11254 2.08769 2.08296 1.98487 2.14645 2.15187 2.13399 2.09626 2.05294 2.09442 2.07870 2.11007 2.10165 2.06109 2.12044 2.12821 2.12281 2.03217 2.09434 2.14302 2.04583 2.10039 2.08887 2.09393 2.09152 2.09586 2.09580 3.14145 0.00005 -0.00009 -3.14159 3.14156 0.00006 -3.14146 -0.00007 0.00007 3.14147 -0.00008 -3.14155 3.14157 0.00010 -3.14118 0.00019 0.00032 -3.14150 -0.00005 3.14155 -3.14156 0.00005 3.14149 -0.00001 0.00012 -3.14139 -0.00061 3.14123 3.14120 -0.00014 0.00009 -3.14155 3.14156 -0.00009 0.00007 -3.14155 -3.14153 0.00003 -3.14134 -0.00001 0.00017 3.14150 -0.00009 3.14154 3.14156 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002346 0.000399 0.009593 0.002457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.853915e-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 3 4 4 4 5 5 6 7 8 8 9 9 10 10 12 12 13 6 19 7 11 5 6 8 7 9 10 11 12 14 13 15 11 16 13 17 18 1.3905 0.9912 1.2622 1.2699 1.4288 1.4731 1.4153 1.4962 1.4154 1.3792 1.5602 1.4119 1.093 1.4104 1.0953 1.458 1.0974 1.4155 1.0952 1.0947 -DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = -0.0017|-DE/DX = -0.0023|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 6 5 5 6 4 4 7 1 1 4 2 2 5 4 4 12 5 5 13 6 6 11 3 3 7 8 8 13 9 9 12 1 4 4 4 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 19 6 8 8 7 9 9 4 10 10 5 11 11 12 14 14 13 15 15 11 16 16 7 10 10 13 17 17 12 18 18 111.5889 118.7275 119.8563 121.4162 121.1152 119.5528 119.332 113.6172 123.0029 123.3791 122.2868 120.1262 117.5824 119.9425 118.9228 121.1347 120.4192 117.8574 121.7234 121.9535 121.4791 116.5673 119.8599 122.8966 117.2392 120.388 119.676 119.936 119.8411 120.0905 120.0684 -DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 19 19 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 2 2 5 5 4 4 14 14 5 5 15 15 6 6 16 16 8 8 17 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 7 9 7 9 1 10 1 10 12 14 12 14 2 11 2 11 13 15 13 15 11 16 11 16 3 10 3 10 13 17 13 17 12 18 12 18 3 7 3 7 9 18 9 180.2775 -0.0373 -0.0232 -180.0663 179.9906 -0.0526 -179.9749 0.3413 0.0112 180.3274 0.0371 -179.9957 180.0512 0.0184 -179.669 -0.453 0.3741 -180.4099 0.0368 180.0371 -180.0055 -0.0053 180.2174 0.1473 -0.128 -180.1981 -0.8563 179.875 179.91 0.6412 -0.0056 -180.0197 180.0279 0.0138 -0.0055 -180.0097 -180.0058 -0.0099 -179.6121 -0.3674 0.4548 179.6995 -0.0104 179.9938 180.0037 -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 = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX 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4.359324 6.850523 0.000000 6.112368 4.940664 7.128077 3.929145 3.443820 5.402002 4.688412 3.444113 2.176193 6.250931 6.042984 2.180576 1.094748 4.355771 2.535203 7.328941 2.510549 0.000000 0.991210 6.048523 4.840588 3.264983 4.467150 1.982476 4.802905 3.758632 5.705704 2.517391 3.969585 5.170424 5.998388 3.346173 6.614911 2.374255 5.802089 7.074763 0.000000 1.2049657 0.7754203 0.4718053 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 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= 3855 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.31D-04 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= 140 140 140 140 140 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -609.308113132811 -609.302931057540 0.005182075271 -609.167818919259 0.135112138281 -609.312740715313 -0.144921796054 -609.518138327786 -0.205397612473 -609.535037757780 -0.016899429994 -609.542216410621 -0.007178652841 -609.543511618788 -0.001295208167 -609.543765718594 -0.000254099806 -609.543804278126 -0.000038559532 -609.543807435504 -0.000003157378 -609.543807980116 -0.000000544612 -609.543783726517 0.000024253600 -609.543783697380 0.000000029137 -609.543783768635 -0.000000071255 -609.543783845212 -0.000000076577 -609.543783858967 -0.000000013755 -609.543783859301 -0.000000000334 -609.543783859319 -0.000000000018 -609.543783859331 -0.000000000012 -609.543783859 20 6.075918346836e+02 -2.874652640462e+03 9.323703972296e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090449. IVT= 81636 IEndB= 81636 NGot= 2818572288 MDV= 2766943872 LenX= 2766943872 LenY= 2766923267 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. 1.81459330e+00 1.61336728e+00 -6.14699723e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.031233584 -0.004786930 -0.001183704 -0.010659282 -0.062972908 0.000254599 -0.065573754 -0.017788618 0.000211044 0.009262631 0.021050084 -0.000496219 -0.011271708 -0.007411024 -0.000082865 0.018950841 0.007232314 0.002606612 0.020626918 0.029475262 -0.000227455 0.004089835 0.014516343 -0.000114161 0.002415262 -0.005948157 0.000046312 -0.029481533 -0.030267629 -0.000477351 0.033691063 0.044315615 -0.000717778 0.007394417 0.007536453 0.000014982 0.009103173 -0.010944601 0.000031951 -0.003064837 0.005503697 0.000032710 -0.007160218 -0.003910401 0.000037999 -0.007584355 0.004485039 -0.000042159 0.005363679 0.002549245 -0.000010909 0.004481973 -0.004157134 0.000009346 -0.011817690 0.011523350 0.000107046 0.065573754 0.017827627 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -609.559104921765 -609.559272974463 -0.000168052698 -609.559199663535 0.000073310928 -609.559280652194 -0.000080988659 -609.559284087847 -0.000003435654 -609.559284722804 -0.000000634957 -609.559284313434 0.000000409370 -609.559284841621 -0.000000528187 -609.559284847236 -0.000000005616 -609.559284871796 -0.000000024559 -609.559284876305 -0.000000004509 -609.559284876408 -0.000000000103 -609.559284876438 -0.000000000030 -609.559284876449 -0.000000000011 -609.559284876 14 6.067177622231e+02 -2.852805099481e+03 9.220242437931e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53090449. IVT= 81636 IEndB= 81636 NGot= 2818572288 MDV= 2766943872 LenX= 2766943872 LenY= 2766923267 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.839764 -18.777335 -18.763045 -10.018803 -10.005251 -9.997142 -9.957476 -9.946545 -9.940909 -9.938341 -9.938027 -9.936475 -9.930848 -1.020360 -0.974665 -0.945530 -0.820889 -0.764763 -0.718381 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1.633215 1.669183 1.735023 22.207616 22.443035 22.518697 22.550564 22.552039 22.593421 22.658216 22.668039 22.703275 22.757207 41.467496 41.527049 41.550526 29.116391 29.116685 29.117085 15.955791 15.954446 15.955552 15.952776 15.952358 15.955666 15.954126 15.955618 15.954156 15.952526 2.587684 2.573237 2.730763 1.554094 1.633200 1.675575 1.701650 1.813867 1.573889 1.700950 1.667834 1.600171 1.328169 1.574057 1.467681 1.468149 1.213537 1.349161 1.564982 1.651013 2.127727 2.223444 1.957945 1.201872 1.777215 1.596699 1.828205 1.545823 1.308175 2.475392 1.625691 2.367854 1.987645 1.535793 1.664509 1.867144 1.519360 1.877102 1.845375 1.396272 1.191075 2.075742 1.276663 1.385312 1.510979 2.234048 2.212225 1.233873 1.531742 1.355059 1.347827 1.250777 1.596819 1.293086 1.843071 1.906858 1.361495 2.241344 1.741433 1.979418 1.661802 1.409385 1.388801 1.684429 2.046923 1.489542 2.151525 1.484598 1.975774 1.514824 1.435874 2.258867 2.135087 2.433301 2.349758 1.501733 2.587014 3.081505 2.737761 1.613009 2.043522 2.372664 2.020802 3.402166 2.495087 2.410298 2.585648 2.772752 2.717790 2.031695 2.601879 2.238720 2.656850 2.612791 2.557656 2.282473 2.829283 2.704723 2.673176 2.920020 2.999334 2.903501 2.910393 2.716854 2.776286 2.932245 2.910506 2.674466 3.114162 2.748164 2.737833 2.782978 2.906849 5.058669 5.143801 5.192263 57.416276 57.409718 57.404673 57.406470 57.403577 57.396119 57.402781 57.398248 57.388784 57.380870 105.847122 105.843562 105.841415 6.067177622231D+02 PT592.700S 2017-04-14T10:42:44.000+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 C C C C C C C C C C H H H H H H -0.410585 -0.118618 -0.142118 0.310059 0.305395 0.313502 -0.185619 -0.368838 -0.361788 -0.611690 0.027164 -0.220472 -0.228685 0.279547 0.292427 0.250257 0.245827 0.248881 0.375354 0.00000 -9.99714 -9.95748 -9.94654 -9.94091 -9.93834 -9.93803 -9.93647 -9.93085 -1.02036 -0.97466 -0.94553 -0.82089 -0.76476 -0.71838 -0.70250 -0.65067 -0.60106 -0.57123 -0.56948 -0.50985 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83976 -18.77734 -18.76304 -10.01880 -10.00525 -9.99714 -9.95748 -9.94654 -9.94091 -9.93834 -9.93803 -9.93647 -9.93085 -1.02036 -0.97466 -0.94553 -0.82089 -0.76476 -0.71838 -0.70250 -0.65067 -0.60106 -0.57123 -0.56948 -0.50985 -0.49583 -0.48083 -0.43297 -0.42992 -0.41415 -0.41170 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-0.07011 0.01776 -0.14601 -0.02962 -0.16992 0.25736 -0.00052 0.00144 -0.19256 0.38817 0.04277 0.04074 -0.00511 -0.01153 -0.00056 0.00192 0.09674 -0.03518 -0.42047 -0.23631 0.00059 0.09048 0.18161 0.14367 -0.00077 -0.03085 -0.12057 -0.20398 0.03635 0.04715 -0.27178 0.01381 0.32965 -0.71401 -0.13672 0.05779 0.33967 -0.86390 0.03923 -0.61627 0.04636 -1.47992 0.35674 -0.33131 0.27349 0.39352 -0.51758 -0.24133 0.23589 -0.30175 -0.47262 -0.48479 -0.36604 0.24263 -0.09427 0.18821 0.10074 0.14608 0.18213 0.03696 0.26354 -0.01849 -0.03922 -0.04572 -0.04816 0.02256 0.04516 -0.03330 -0.00982 0.01690 -0.01748 -0.00979 0.00037 -0.00739 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 C 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 C 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 1.13230 0.85943 0.94930 0.89644 1.17186 0.99444 1.29082 0.38781 0.22493 0.51297 1.13258 0.85907 0.98416 0.86495 1.34784 1.07801 0.92216 0.40446 0.21617 0.32952 1.13259 0.85907 0.98339 0.86709 1.07656 1.33368 0.93484 0.23055 0.41663 0.33913 1.17432 0.81379 0.75411 0.46944 0.91653 0.91269 0.78750 -0.09586 -0.24196 0.22057 1.17434 0.81378 0.75136 0.48529 0.91149 0.91561 0.78522 -0.06681 -0.29580 0.23218 1.17452 0.81378 0.78138 0.33935 0.97070 0.77030 0.76646 -0.03653 -0.03604 0.19927 1.17462 0.81367 0.78843 0.42923 0.92661 0.86616 0.67396 0.22587 0.09539 0.17659 1.17438 0.81401 0.75520 0.55447 0.90913 0.96447 0.73932 0.02631 0.18554 0.22598 1.17440 0.81398 0.75778 0.56421 0.91888 0.96442 0.72092 0.05370 0.18475 0.20745 1.17427 0.81408 0.74033 0.56018 0.91257 0.91268 0.83091 0.07230 0.24645 0.28088 1.17459 0.81386 0.78846 0.36702 0.86370 0.91635 0.70345 0.05474 0.06777 0.17548 1.17443 0.81412 0.75888 0.53545 0.94649 0.91803 0.73218 0.13718 -0.03620 0.23472 1.17442 0.81414 0.75725 0.53560 0.93535 0.92654 0.74075 0.07785 0.02850 0.23674 0.51123 0.20490 0.50889 0.20098 0.50602 0.24574 0.51450 0.24442 0.51434 0.24180 0.47676 0.14437 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 C C C C C C C C C C H H H H H H -0.420292 -0.138910 -0.173529 0.288878 0.293336 0.256804 -0.170531 -0.348806 -0.360499 -0.544658 0.074599 -0.215301 -0.227140 0.283869 0.290130 0.248241 0.241073 0.243868 0.378868 0.00000 1.95085191e+00 1.87873994e+00 6.02037750e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9586 4.7753 0.0015 6.8841 -78.2071 -67.0860 -75.7206 -15.5671 0.0240 0.0459 -4.5359 6.5853 -2.0494 -15.5671 0.0240 0.0459 91.9797 51.8238 -0.1814 -1.1868 24.2006 -0.1002 -9.6610 -3.2962 0.0074 -0.0419 -1772.6745 -924.8672 -77.7715 -73.5336 0.8876 -135.9346 0.5172 0.4414 0.0508 -424.7616 -314.4012 -197.3606 0.1792 0.1571 8.0332 0 -609.5592849 4.345E-9 8.563E-4 -3.3723123,4.8959747,-1.5236624,-11.5737328,0.0178242,0.0341016 C01 [X(C10H6O3)] 1.9508519 1.8787399 0.000602 @ -0.000397675 0.000996691 -0.000191289 0.000410186 0.001637599 -0.000586211 0.002138851 0.001023180 0.000596206 -0.001209574 -0.000830251 -0.000127513 0.000951345 0.000069604 -0.000625043 0.000898039 -0.000091232 0.000596926 -0.000892032 -0.000956294 0.002027625 -0.000460790 0.000154310 -0.000047478 -0.000997930 -0.000077871 0.000011627 -0.000164785 0.001274563 0.000425145 -0.002164828 -0.002797277 -0.002070231 0.000573630 0.000276235 0.000009089 0.000161440 -0.000216653 0.000032116 0.000423571 -0.000080109 0.000013076 0.000454466 0.000027976 0.000009513 -0.000086160 -0.000083885 -0.000033965 -0.000048442 -0.000041518 0.000004519 0.000042136 -0.000012860 -0.000009216 0.000368554 -0.000272210 -0.000034895 168.10519999999997 AuxInfo=1/0/N:12,13,8,9,10,4,5,6,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:19OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s3s7s10;s8;s9s12;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000006755 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H6O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:12,13,8,9,10,4,5,6,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:19OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s3s7s10;s8;s9s12;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8600.inp" -scrdir="/scratch/" chk=000006755-Freq.chk nprocshared=12 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 000006755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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| 0.002812 0.000854 0.010066 0.003322 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.770628e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.5038314982 142 336 142 45 45 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 0 168.10519999999997 AuxInfo=1/0/N:12,13,8,9,10,4,5,6,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:19OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s3s7s10;s8;s9s12;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.558630 0.000000 4.830190 2.825981 0.000000 2.396842 3.702168 4.231062 0.000000 3.710457 2.418482 3.770528 1.428823 0.000000 1.390490 4.171962 3.644472 1.473136 2.497005 0.000000 4.296492 1.262165 2.453498 2.547455 1.496180 2.910064 0.000000 2.768714 4.878333 5.645947 1.415295 2.461303 2.519270 3.839278 0.000000 4.854339 2.868632 4.959231 2.457648 1.415444 3.795179 2.513342 2.831531 0.000000 2.434055 3.726591 2.397811 2.511530 2.920438 1.379159 2.577212 3.792871 4.335685 0.000000 3.772594 2.450279 1.269909 2.961252 2.614254 2.481140 1.560164 4.376052 3.914992 1.457964 0.000000 4.180660 5.104438 6.489465 2.447754 2.831392 3.807068 4.327440 1.411947 2.445306 4.958962 5.247984 0.000000 5.045425 4.278265 6.206191 2.834402 2.452376 4.307263 3.814068 2.453411 1.410365 5.180231 5.066430 1.415495 0.000000 2.395900 5.832154 6.230191 2.166597 3.445609 2.728392 4.711542 1.093046 3.924489 4.104890 4.978875 2.187306 3.450228 0.000000 5.817975 2.517316 5.073627 3.437597 2.156841 4.652640 2.681310 3.926436 1.095283 4.954809 4.229434 3.450036 2.193921 5.019244 0.000000 2.719336 4.616161 2.639858 3.510557 4.017812 2.164931 3.563887 4.683203 5.433048 1.097375 2.181978 5.936043 6.250723 4.810507 6.035970 0.000000 4.818790 6.178158 7.563527 3.438357 3.926608 4.689746 5.422637 2.173549 3.437383 5.925360 6.313017 1.095217 2.179540 2.519398 4.359324 6.850523 0.000000 6.112369 4.940664 7.128077 3.929145 3.443820 5.402003 4.688412 3.444114 2.176194 6.250931 6.042984 2.180577 1.094748 4.355772 2.535203 7.328941 2.510549 0.000000 0.991210 6.048523 4.840589 3.264983 4.467150 1.982476 4.802905 3.758632 5.705703 2.517392 3.969585 5.170424 5.998388 3.346172 6.614911 2.374255 5.802090 7.074764 0.000000 C10H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:12,13,8,9,10,4,5,6,11,7,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:19OO1O1C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s4;s1s4;s2s5;s4;s5;s6;s3s7s10;s8;s9s12;s8;s9;s10;s12;s13;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.2049659 0.7754204 0.4718054 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= 3855 LenP2D= 13859. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 2.31D-04 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 -609.316292644814 -609.293696212366 0.022596432449 -609.182624822078 0.111071390288 -609.232758455010 -0.050133632932 -609.535933742725 -0.303175287715 -609.539244608371 -0.003310865646 -609.556968967090 -0.017724358719 -609.558807356715 -0.001838389625 -609.559297330925 -0.000489974211 -609.559319292115 -0.000021961190 -609.559326600682 -0.000007308567 -609.559327611758 -0.000001011075 -609.559304936397 0.000022675360 -609.559304486882 0.000000449515 -609.559305072452 -0.000000585569 -609.559305076409 -0.000000003957 -609.559305103825 -0.000000027417 -609.559305105585 -0.000000001759 -609.559305105697 -0.000000000112 -609.559305105707 -0.000000000010 -609.559305105719 -0.000000000012 -609.559305106 21 6.067176524374e+02 -2.852804935499e+03 9.220241464577e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090681. IVT= 81868 IEndB= 81868 NGot= 2818572288 MDV= 2766943640 LenX= 2766943640 LenY= 2766923035 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=53014656. 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= 7.28D-15 1.67D-09 XBig12= 8.18D+02 1.67D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 2.41D+02 2.47D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 1.00D+00 1.12D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 9.73D-04 4.42D-03. 52 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 2.72D-07 6.35D-05. 14 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 3.27D-11 4.88D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 4.16D-15 7.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.737 4.755 134.737 0.009 0.009 44.498 455.496 69.286 312.538 -0.032 -0.099 65.657 (Enter /mnt/data/applications/G09/g09/l716.exe) PT576.100S 2017-04-14T10:43:47.000+02:00 -18.83977 -18.77733 -18.76305 -10.01881 -10.00525 -9.99714 -9.95748 -9.94655 -9.94091 -9.93834 -9.93803 -9.93648 -9.93085 -1.02036 -0.97466 -0.94553 -0.82089 -0.76477 -0.71838 -0.70250 -0.65067 -0.60107 -0.57123 -0.56949 -0.50985 -0.49583 -0.48084 -0.43297 -0.42992 -0.41415 -0.41170 -0.40395 -0.37835 -0.37627 -0.37264 -0.35877 -0.35360 -0.33706 -0.33085 -0.32485 -0.27403 -0.25772 -0.23684 -0.23041 -0.20234 -0.15186 -0.08955 -0.05723 -0.02146 0.00089 0.02802 0.07875 0.08766 0.11054 0.11220 0.12669 0.13990 0.15015 0.15658 0.16510 0.18412 0.19482 0.20790 0.23259 0.23327 0.24635 0.26937 0.27240 0.28483 0.28560 0.28870 0.30912 0.31657 0.31983 0.32467 0.33745 0.34655 0.34757 0.35692 0.37652 0.37921 0.38668 0.39542 0.40510 0.40844 0.42524 0.44709 0.46114 0.47531 0.49474 0.50085 0.50658 0.54269 0.55045 0.56382 0.57562 0.60050 0.63388 0.66802 0.67108 0.68726 0.69914 0.71521 0.72461 0.72932 0.78446 0.81996 0.82775 0.83831 0.86379 0.89849 0.90930 0.94694 0.96518 0.98068 0.98517 1.03733 1.06193 1.09602 1.11439 1.13248 1.17533 1.22915 1.29120 1.30267 1.45949 1.63322 1.66917 1.73502 22.20761 22.44303 22.51869 22.55056 22.55204 22.59342 22.65821 22.66804 22.70327 22.75720 41.46749 41.52705 41.55053 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 C C C C C C C C C C H H H H H H -0.420287 -0.138908 -0.173521 0.288802 0.293473 0.256757 -0.170512 -0.348868 -0.360523 -0.544614 0.074558 -0.215308 -0.227150 0.283892 0.290141 0.248245 0.241078 0.243875 0.378870 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 C C C C C C C C C C -0.041417 -0.138908 -0.173521 0.288802 0.293473 0.256757 -0.170512 -0.064976 -0.070382 -0.296369 0.074558 0.025769 0.016725 0.00000 1.99556116e+00 1.83117076e+00 2.10030535e-03 1.78736829e+02 4.75508899e+00 1.34736679e+02 8.55621405e-03 9.13453159e-03 4.44981239e+01 -0.0009 -0.0008 -0.0006 7.1284 10.9669 14.9899 59.6323 125.0185 168.6359 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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