Gaussian 09 GINC-KIMIK2030 CBGUSER 000078475 EM64L-G09RevD.01 13-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 96.041 0 1 AuxInfo=1/0/N:5,6,7,4,3,1,2/E:(1,2)(6,7)/rA:15OOOCCCCHHHHHHHH/rB:;;s3;s1s4;s2s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19108.inp" -scrdir="/scratch/" chk=000078475.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 000078475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 5 7 6 7 4 15 5 6 8 9 10 11 12 13 14 1.4291 1.4255 1.4288 1.4255 1.4281 0.9726 1.5254 1.5254 1.0944 1.0946 1.096 1.0961 1.0946 1.0938 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 3 3 3 5 5 6 1 1 1 4 4 9 2 2 2 4 4 11 1 1 1 2 2 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 2 13 14 13 14 14 110.8936 110.8964 107.6931 108.8073 108.8103 106.9143 111.3825 110.3955 110.3998 110.4811 107.2628 108.7943 110.7884 111.0611 108.338 110.4863 108.8012 107.267 111.0594 110.7819 108.3301 112.522 107.5944 110.6161 107.5918 110.6246 107.6782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 7 7 7 6 6 6 15 15 15 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 9 10 2 13 14 4 11 12 1 13 14 5 6 8 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 12 -54.8883 -175.7393 67.2747 61.899 -179.7586 -62.393 54.8981 -67.2706 175.7468 -61.9058 179.7503 62.3815 60.7661 -60.7607 179.9993 -70.2115 48.5154 168.9672 49.7323 168.4592 -71.0891 172.7536 -68.5195 51.9323 70.2024 -168.9651 -48.5288 -49.7395 71.093 -168.4707 -172.7584 -51.9259 68.5104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85 100 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1692 LenP2D= 6561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.52D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 85 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00673 0.01320 0.01325 0.02072 0.04001 0.04219 0.05025 0.05243 0.05974 0.06966 0.07018 0.07680 0.09736 0.10019 0.11277 0.11304 0.11694 0.11856 0.12264 0.14957 0.16414 0.17542 0.17637 0.23180 0.28432 0.29190 0.31971 0.34108 0.34128 0.34282 0.34316 0.34359 0.34453 0.35082 0.38734 0.40533 0.40727 0.43761 0.53011 RFO step: Lambda=-5.32191178D-06. 1 2 3 0.00157667 0.00000258 0.00000000 0.00000318 0.00000173 0.00000173 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.80087 2.75824 2.80084 2.75823 2.76969 1.87843 2.92140 2.92141 2.08791 2.07936 2.10307 2.10307 2.07936 2.07484 2.11081 1.91666 1.91668 1.86944 1.93823 1.93824 1.83264 1.90702 1.92347 1.92345 1.91612 1.84234 1.91649 1.93417 1.93056 1.92224 1.91615 1.91650 1.84235 1.93055 1.93417 1.92223 1.95825 1.86242 1.90890 1.86242 1.90890 1.96311 -1.01100 -3.09648 1.11514 1.07806 3.11195 -1.04339 1.01094 -1.11520 3.09642 -1.07803 -3.11192 1.04342 1.06290 -1.06294 3.14158 -1.17689 0.85147 2.98859 0.96706 2.99542 -1.15065 3.08297 -1.17186 0.96526 1.17690 -2.98855 -0.85147 -0.96704 1.15069 -2.99541 -3.08296 -0.96523 1.17186 0.00023 -0.00015 0.00024 -0.00015 -0.00058 -0.00068 -0.00026 -0.00026 -0.00020 -0.00029 -0.00026 -0.00025 -0.00029 -0.00015 -0.00053 0.00004 0.00003 -0.00008 -0.00009 -0.00009 -0.00002 0.00025 -0.00003 -0.00003 -0.00018 0.00002 -0.00012 0.00008 0.00032 -0.00015 -0.00018 -0.00012 0.00002 0.00032 0.00008 -0.00015 -0.00017 -0.00004 0.00020 -0.00004 0.00021 -0.00019 -0.00004 -0.00005 0.00017 0.00023 0.00007 -0.00006 0.00004 -0.00017 0.00005 -0.00023 -0.00007 0.00006 0.00010 -0.00010 0.00000 -0.00003 -0.00006 0.00003 -0.00002 -0.00006 0.00003 0.00007 0.00004 0.00012 0.00003 -0.00003 0.00006 0.00002 -0.00003 0.00006 -0.00007 -0.00012 -0.00004 0.00047 0.00033 0.00047 0.00033 0.00011 0.00009 -0.00030 -0.00030 -0.00001 -0.00008 -0.00016 -0.00016 -0.00008 -0.00003 -0.00028 -0.00017 -0.00017 -0.00001 -0.00014 -0.00014 0.00028 -0.00007 0.00004 0.00004 -0.00024 -0.00013 -0.00029 0.00028 0.00001 0.00036 -0.00024 -0.00030 -0.00013 0.00001 0.00028 0.00037 -0.00019 0.00006 -0.00022 0.00006 -0.00022 0.00054 -0.00046 -0.00060 -0.00080 0.00008 0.00009 0.00064 0.00046 0.00080 0.00059 -0.00008 -0.00009 -0.00064 -0.00014 0.00014 0.00000 0.00122 0.00108 0.00174 0.00090 0.00076 0.00142 0.00093 0.00080 0.00145 -0.00122 -0.00174 -0.00108 -0.00090 -0.00142 -0.00076 -0.00093 -0.00146 -0.00079 0.00084 -0.00029 0.00085 -0.00029 -0.00123 -0.00123 -0.00068 -0.00068 -0.00056 -0.00084 -0.00067 -0.00066 -0.00084 -0.00041 -0.00150 -0.00075 -0.00076 -0.00042 -0.00049 -0.00050 -0.00190 0.00171 0.00053 0.00053 -0.00139 -0.00026 -0.00115 0.00060 0.00280 -0.00079 -0.00140 -0.00116 -0.00026 0.00281 0.00060 -0.00078 -0.00103 -0.00037 0.00159 -0.00037 0.00159 -0.00158 -0.00087 -0.00070 0.00097 0.00351 0.00228 0.00107 0.00089 -0.00095 0.00071 -0.00351 -0.00229 -0.00107 0.00075 -0.00075 -0.00001 -0.00019 -0.00100 0.00035 0.00002 -0.00078 0.00056 0.00211 0.00131 0.00265 0.00019 -0.00035 0.00100 -0.00002 -0.00057 0.00079 -0.00211 -0.00266 -0.00130 0.00131 0.00004 0.00133 0.00004 -0.00113 -0.00114 -0.00098 -0.00098 -0.00056 -0.00093 -0.00083 -0.00082 -0.00093 -0.00045 -0.00178 -0.00092 -0.00093 -0.00043 -0.00063 -0.00064 -0.00162 0.00163 0.00057 0.00057 -0.00164 -0.00039 -0.00145 0.00088 0.00281 -0.00043 -0.00165 -0.00145 -0.00039 0.00282 0.00088 -0.00042 -0.00122 -0.00031 0.00137 -0.00031 0.00137 -0.00104 -0.00133 -0.00130 0.00017 0.00359 0.00236 0.00171 0.00135 -0.00016 0.00131 -0.00359 -0.00237 -0.00172 0.00060 -0.00061 -0.00001 0.00102 0.00008 0.00209 0.00092 -0.00002 0.00199 0.00304 0.00210 0.00411 -0.00102 -0.00209 -0.00007 -0.00092 -0.00199 0.00003 -0.00304 -0.00412 -0.00210 2.80218 2.75827 2.80217 2.75827 2.76856 1.87729 2.92043 2.92043 2.08735 2.07843 2.10224 2.10224 2.07843 2.07439 2.10904 1.91574 1.91575 1.86901 1.93760 1.93761 1.83102 1.90865 1.92404 1.92403 1.91448 1.84196 1.91505 1.93505 1.93337 1.92182 1.91450 1.91505 1.84196 1.93336 1.93505 1.92181 1.95703 1.86211 1.91027 1.86211 1.91027 1.96207 -1.01233 -3.09777 1.11531 1.08165 3.11432 -1.04168 1.01228 -1.11536 3.09773 -1.08162 -3.11429 1.04170 1.06350 -1.06354 3.14157 -1.17587 0.85155 2.99067 0.96798 2.99539 -1.14867 3.08601 -1.16976 0.96937 1.17588 -2.99065 -0.85154 -0.96796 1.14869 -2.99538 -3.08600 -0.96935 1.16976 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000678 0.000186 0.004358 0.001577 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.473538e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 4 5 5 6 6 7 7 5 7 6 7 4 15 5 6 8 9 10 11 12 13 14 1.4822 1.4596 1.4821 1.4596 1.4657 0.994 1.5459 1.5459 1.1049 1.1004 1.1129 1.1129 1.1004 1.098 1.117 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0005 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 5 6 4 3 3 3 5 5 6 1 1 1 4 4 9 2 2 2 4 4 11 1 1 1 2 2 13 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 15 5 6 8 6 8 8 4 9 10 9 10 10 4 11 12 11 12 12 2 13 14 13 14 14 109.8167 109.8175 107.1108 111.0524 111.0532 105.0027 109.2642 110.2069 110.2058 109.7858 105.5584 109.807 110.8201 110.6131 110.1365 109.7873 109.8073 105.5586 110.6122 110.8195 110.1359 112.1996 106.7089 109.3721 106.709 109.3721 112.4779 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002 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 7 7 7 5 5 5 7 7 7 6 6 6 15 15 15 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 6 6 6 7 7 7 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 9 10 2 13 14 4 11 12 1 13 14 5 6 8 1 9 10 1 9 10 1 9 10 2 11 12 2 11 12 2 11 -57.9258 -177.4151 63.893 61.7685 178.3018 -59.7816 57.9224 -63.8964 177.412 -61.7666 -178.2999 59.7835 60.8994 -60.9017 179.9993 -67.4307 48.7854 171.2333 55.4085 171.6247 -65.9275 176.6411 -67.1428 55.3051 67.4316 -171.2316 -48.7855 -55.4072 65.9296 -171.6243 -176.6405 -55.3036 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,7,4,3,1,2/E:(1,2)(6,7)/rA:15OOOCCCCHHHHHHHH/rB:;;s3;s1s4;s2s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.370800 0.000000 2.928090 2.928017 0.000000 2.427887 2.427773 1.428109 0.000000 1.429110 2.831347 2.402257 1.525376 0.000000 2.831290 1.428823 2.402344 1.525426 2.520000 0.000000 1.425512 1.425459 3.464933 2.780884 2.351067 2.350827 0.000000 3.370758 3.370629 2.036333 1.094403 2.165188 2.165287 3.744573 0.000000 2.041824 3.787398 2.584410 2.170306 1.094635 3.466190 3.280408 2.568857 0.000000 2.062205 3.299014 3.354143 2.174726 1.095961 2.872192 2.651279 2.469282 1.776020 0.000000 3.299055 2.062114 3.354282 2.174820 2.872257 1.096055 2.651155 2.469379 3.893549 2.797000 0.000000 3.787392 2.041631 2.584507 2.170271 3.466147 1.094637 3.280230 2.568813 4.292100 3.893423 1.776009 0.000000 2.042352 2.042274 4.228881 3.777966 3.284483 3.284187 1.093828 4.790380 4.074346 3.619778 3.619593 4.074098 0.000000 2.082536 2.082594 4.180997 3.176310 2.637336 2.637195 1.097072 3.932431 3.638313 2.464509 2.464424 3.638214 1.768853 0.000000 2.567418 2.567402 0.972631 1.956989 2.558319 2.558365 3.051629 2.840011 2.803064 3.596288 3.596419 2.803183 3.615521 3.952970 0.000000 3.8643291 2.9268528 2.1556193 -9.95148 -9.95148 -1.01393 -0.94491 -0.94429 -0.72475 -0.63495 -0.63090 -0.53640 -0.48771 -0.46711 -0.46105 -0.43633 -0.42471 -0.39429 -0.37118 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3.552021 2.851605 2.407075 2.407072 0.000000 3.436397 3.436395 2.051166 1.104874 2.188755 2.188747 3.839291 0.000000 2.069406 3.845914 2.672814 2.193158 1.100351 3.485080 3.328659 2.584706 0.000000 2.133820 3.319418 3.441616 2.199969 1.112894 2.822474 2.694109 2.511990 1.814510 0.000000 3.319446 2.133811 3.441618 2.199962 2.822480 1.112894 2.694142 2.511954 3.855589 2.668418 0.000000 3.845888 2.069395 2.672826 2.193157 3.485075 1.100351 3.328654 2.584687 4.337072 3.855586 1.814504 0.000000 2.063354 2.063354 4.277883 3.830034 3.342100 3.342093 1.097956 4.868656 4.119922 3.684251 3.684282 4.119912 0.000000 2.111795 2.111794 4.257513 3.223661 2.648883 2.648901 1.116994 4.009015 3.645305 2.449499 2.449561 3.645332 1.841456 0.000000 2.622923 2.623004 0.994023 1.998380 2.646304 2.646339 3.118726 2.871883 2.900935 3.686926 3.686954 2.900978 3.637043 4.018246 0.000000 3.7095121 2.7714074 2.0846074 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1711 NPrTT= 8686 LenC2= 1689 LenP2D= 6533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.13D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.286880894228 -382.304384246504 -0.017503352276 -382.387248473025 -0.082864226521 -382.389895568045 -0.002647095020 -382.391458798462 -0.001563230417 -382.391472997176 -0.000014198714 -382.391474780269 -0.000001783093 -382.391402544186 0.000072236083 -382.391402671690 -0.000000127504 -382.391402690550 -0.000000018860 -382.391402723115 -0.000000032566 -382.391402723456 -0.000000000340 -382.391402723506 -0.000000000051 -382.391402723509 -0.000000000003 -382.391402723508 0.000000000002 -382.391402724 15 3.812786571742e+02 -1.587650610480e+03 4.787321278256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7950880. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.73656581e-01 -4.64122136e-05 -1.06182502e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 1 1 1 1 1 1 1 1 -0.012549550 0.013544395 0.023751391 -0.012665153 -0.013544066 0.023832905 0.028888239 -0.000010197 0.010219734 0.000790618 0.000001740 -0.005425682 0.010311076 0.006481705 -0.019704502 0.010444570 -0.006505692 -0.019839035 -0.021669964 0.000029050 0.005857354 0.005283728 -0.000006769 -0.003131730 0.002858132 0.001850895 0.002473105 -0.002001095 0.000806958 -0.012489911 -0.001982670 -0.000792357 -0.012442539 0.002862304 -0.001853775 0.002472349 0.000063749 0.000006317 0.005836020 0.000434710 -0.000010526 -0.015364866 -0.011068694 0.000002323 0.013955407 0.028888239 0.010905927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -382.399383049398 -382.399633074839 -0.000250025441 -382.399609395574 0.000023679265 -382.399658551994 -0.000049156421 -382.399659025170 -0.000000473176 -382.399739833870 -0.000080808700 -382.399740001219 -0.000000167348 -382.399739993930 0.000000007288 -382.399740008167 -0.000000014237 -382.399740008394 -0.000000000227 -382.399740008449 -0.000000000055 -382.399740008452 -0.000000000003 -382.399740008452 0.000000000000 -382.399740008 13 3.807007421494e+02 -1.572875909251e+03 4.718120218663e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7950012. IVT= 41800 IEndB= 41800 NGot= 939524096 MDV= 932482886 LenX= 932482886 LenY= 932475049 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= 3741 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 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 -18.783498 -18.783497 -18.759644 -9.998668 -9.965118 -9.957531 -9.957527 -0.987084 -0.928195 -0.922159 -0.718862 -0.627640 -0.619868 -0.532516 -0.475910 -0.454278 -0.450983 -0.428728 -0.415097 -0.387699 -0.364585 -0.361942 -0.311107 -0.283975 -0.276378 -0.246972 -0.237412 -0.211007 0.033025 0.037963 0.071882 0.097868 0.099817 0.102808 0.118512 0.123427 0.147122 0.154805 0.175327 0.181135 0.194466 0.202130 0.209793 0.276680 0.294280 0.308464 0.315080 0.316555 0.328633 0.354161 0.363204 0.379812 0.398815 0.429825 0.442280 0.625160 0.648022 0.703978 0.745426 0.803770 0.827471 0.859534 0.870900 0.888940 0.927510 0.938665 0.944378 0.969885 1.051661 1.068364 1.082454 1.103816 1.113994 1.181849 1.190780 1.383573 1.585676 1.676678 1.807546 22.391110 22.485238 22.540334 22.610718 41.470194 41.494680 41.538083 29.117680 29.117703 29.118556 15.960314 15.959828 15.957973 15.958452 2.301903 2.561012 2.694354 1.684030 1.668311 1.792539 1.602251 1.263072 1.370731 1.799851 1.311638 1.253160 1.728840 1.332704 1.487597 2.188072 2.115059 2.106234 2.408722 2.148615 2.341173 1.872280 2.040414 1.924629 1.430606 1.606334 1.434531 1.574021 1.503887 1.874089 1.749788 1.614382 1.438022 1.551160 1.500103 1.528741 1.781960 1.945622 1.818813 1.725003 1.852147 1.721990 2.415110 1.545368 1.620739 2.121149 2.078071 1.661469 2.307486 2.451648 2.702066 2.867270 2.684291 2.603637 2.941652 2.879224 2.834887 3.119868 3.048537 2.806925 2.743917 2.811678 2.865751 2.643147 2.681112 2.782891 2.687313 2.749732 2.913451 4.811010 5.198991 5.165458 57.402282 57.404005 57.398166 57.375500 105.854317 105.845458 105.846163 3.807007421494D+02 PT185.300S 2017-06-13T10:13:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.212003 -0.211862 -0.419252 -0.096576 -0.375853 -0.375859 -0.235081 0.229290 0.265399 0.187925 0.187860 0.265389 0.244414 0.190297 0.355912 0.00000 -9.95753 -9.95753 -0.98708 -0.92819 -0.92216 -0.71886 -0.62764 -0.61987 -0.53252 -0.47591 -0.45428 -0.45098 -0.42873 -0.41510 -0.38770 -0.36459 -0.36194 -0.31111 -0.28397 -0.27638 -0.24697 -0.23741 -0.21101 0.03303 0.03796 0.07188 0.09787 0.09982 0.10281 0.11851 0.12343 0.14712 0.15480 0.17533 0.18114 0.19447 0.20213 0.20979 0.27668 0.29428 0.30846 0.31508 0.31655 0.32863 0.35416 0.36320 0.37981 0.39881 0.42982 0.44228 0.62516 0.64802 0.70398 0.74543 0.80377 0.82747 0.85953 0.87090 0.88894 0.92751 0.93867 0.94438 0.96989 1.05166 1.06836 1.08245 1.10382 1.11399 1.18185 1.19078 1.38357 1.58568 1.67668 1.80755 22.39111 22.48524 22.54033 22.61072 41.47019 41.49468 41.53808 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 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 -18.78350 -18.78350 -18.75964 -9.99867 -9.96512 -9.95753 -9.95753 -0.98708 -0.92819 -0.92216 -0.71886 -0.62764 -0.61987 -0.53252 -0.47591 -0.45428 -0.45098 -0.42873 -0.41510 -0.38770 -0.36459 -0.36194 -0.31111 -0.28397 -0.27638 -0.24697 -0.23741 -0.21101 0.03303 0.03796 0.07188 0.09787 0.09982 0.10281 0.11851 0.12343 0.14712 0.15480 0.17533 0.18114 0.19447 0.20213 0.20979 0.27668 0.29428 0.30846 0.31508 0.31655 0.32863 0.35416 0.36320 0.37981 0.39881 0.42982 0.44228 0.62516 0.64802 0.70398 0.74543 0.80377 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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 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13244 0.85931 0.95226 0.90013 1.07122 1.12478 1.20317 0.28160 0.32017 0.38941 1.13244 0.85931 0.95226 0.90012 1.07127 1.12472 1.20319 0.28164 0.32012 0.38942 1.13236 0.85947 0.94679 0.91186 1.12765 1.35350 0.95498 0.38903 0.54321 0.21335 1.17444 0.81419 0.74591 0.51019 0.89028 0.88751 0.77268 0.16366 0.02046 0.09740 1.17443 0.81415 0.74636 0.61461 0.79456 0.93563 0.85372 0.10699 0.16408 0.15084 1.17443 0.81415 0.74636 0.61460 0.79455 0.93564 0.85373 0.10697 0.16410 0.15085 1.17455 0.81418 0.76928 0.56590 0.84217 0.68496 0.99017 0.10018 0.05563 0.21827 0.51455 0.26271 0.51323 0.22584 0.51130 0.30206 0.51130 0.30206 0.51323 0.22584 0.51751 0.24100 0.51313 0.29821 0.48006 0.16403 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.234500 -0.234494 -0.432193 -0.076716 -0.355384 -0.355379 -0.215279 0.222734 0.260931 0.186645 0.186642 0.260929 0.241490 0.188657 0.355916 0.00000 -3.60573799e-01 5.43774982e-05 -1.11303269e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9165 0.0001 -2.8290 2.9738 -44.9137 -45.0075 -39.1121 -0.0001 -2.2049 0.0002 -1.9026 -1.9964 3.8990 -0.0001 -2.2049 0.0002 -22.3632 -0.0036 7.6584 11.3168 0.0039 -5.5054 -0.0581 0.0000 -3.8568 0.0003 -401.5263 -282.0532 -128.2384 0.0012 -28.7996 0.0066 -0.0015 4.4374 -0.0005 -122.4415 -86.3300 -74.2534 0.0029 2.2139 0.0009 0 -382.39974 2.103E-9 3.301E-4 -1.4145427,-1.484268,2.8988107,-0.00011,-1.6392909,0.0001368 C01 [X(C4H8O3)] -0.3605738 0.0000544 -1.1130327 @ -0.000203480 -0.000260552 0.000372698 -0.000207967 0.000260933 0.000378080 -0.000643658 -0.000000442 -0.000069072 -0.000445767 -0.000001225 0.000412693 0.000765020 -0.000046220 -0.000459910 0.000771773 0.000046711 -0.000464086 0.000160505 0.000000424 -0.000714064 -0.000029523 0.000000450 0.000260839 -0.000212725 -0.000182860 -0.000136045 -0.000099147 0.000215047 0.000317448 -0.000099863 -0.000214939 0.000316667 -0.000212690 0.000182761 -0.000135785 0.000029670 -0.000000229 -0.000171817 -0.000052502 0.000000136 0.000603639 0.000480357 0.000000006 -0.000511286 96.041 AuxInfo=1/0/N:5,6,7,4,3,1,2/E:(1,2)(6,7)/rA:15OOOCCCCHHHHHHHH/rB:;;s3;s1s4;s2s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000078475 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C4H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 96.041 0 1 AuxInfo=1/0/N:5,6,7,4,3,1,2/E:(1,2)(6,7)/rA:15OOOCCCCHHHHHHHH/rB:;;s3;s1s4;s2s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19439.inp" -scrdir="/scratch/" chk=000078475-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000078475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000827 0.000336 0.008632 0.002889 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.269427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 337.9634044673 86 200 86 28 28 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,7,4,3,1,2/E:(1,2)(6,7)/rA:15OOOCCCCHHHHHHHH/rB:;;s3;s1s4;s2s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 0.000000 2.422957 0.000000 2.996324 2.996371 0.000000 2.477492 2.477508 1.465655 0.000000 1.482157 2.881973 2.483129 1.545940 0.000000 2.881959 1.482141 2.483146 1.545945 2.521284 0.000000 1.459596 1.459593 3.552020 2.851606 2.407076 2.407071 0.000000 3.436397 3.436395 2.051166 1.104874 2.188755 2.188747 3.839291 0.000000 2.069406 3.845915 2.672814 2.193159 1.100351 3.485080 3.328659 2.584707 0.000000 2.133820 3.319418 3.441616 2.199969 1.112895 2.822473 2.694109 2.511990 1.814510 0.000000 3.319446 2.133811 3.441619 2.199963 2.822480 1.112895 2.694143 2.511955 3.855590 2.668418 0.000000 3.845888 2.069395 2.672826 2.193156 3.485074 1.100352 3.328655 2.584686 4.337072 3.855586 1.814504 0.000000 2.063355 2.063355 4.277883 3.830035 3.342101 3.342092 1.097956 4.868657 4.119923 3.684252 3.684283 4.119912 0.000000 2.111796 2.111794 4.257513 3.223661 2.648883 2.648901 1.116995 4.009015 3.645305 2.449500 2.449561 3.645332 1.841456 0.000000 2.622923 2.623003 0.994023 1.998379 2.646303 2.646339 3.118726 2.871883 2.900935 3.686925 3.686955 2.900977 3.637043 4.018245 0.000000 C4H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 96.041 AuxInfo=1/0/N:5,6,7,4,3,1,2/E:(1,2)(6,7)/rA:15OOOCCCCHHHHHHHH/rB:;;s3;s1s4;s2s4;s1s2;s4;s5;s5;s6;s6;s7;s7;s3;/rC:;;;;;;;;;;;;;;; 3.7095120 2.7714076 2.0846074 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= 1711 NPrTT= 8686 LenC2= 1689 LenP2D= 6533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 5.13D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 86 86 86 86 86 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -382.301686816347 -382.312591683344 -0.010904866997 -382.394487213798 -0.081895530454 -382.397874160949 -0.003386947151 -382.399611141584 -0.001736980635 -382.399632186437 -0.000021044853 -382.399637352662 -0.000005166225 -382.399759032383 -0.000121679721 -382.399759221979 -0.000000189596 -382.399759251389 -0.000000029410 -382.399759286620 -0.000000035231 -382.399759288450 -0.000000001830 -382.399759288515 -0.000000000064 -382.399759288517 -0.000000000002 -382.399759288520 -0.000000000003 -382.399759289 15 3.807006530524e+02 -1.572875767431e+03 4.718119506227e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7950156. IVT= 41944 IEndB= 41944 NGot= 939524096 MDV= 932482742 LenX= 932482742 LenY= 932474905 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= 3741 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7945090. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.38D-15 2.08D-09 XBig12= 4.43D+01 2.32D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.38D-15 2.08D-09 XBig12= 1.22D+01 6.21D-01. 45 vectors produced by pass 2 Test12= 3.38D-15 2.08D-09 XBig12= 2.89D-02 2.97D-02. 45 vectors produced by pass 3 Test12= 3.38D-15 2.08D-09 XBig12= 1.68D-05 5.98D-04. 26 vectors produced by pass 4 Test12= 3.38D-15 2.08D-09 XBig12= 2.21D-09 7.74D-06. 3 vectors produced by pass 5 Test12= 3.38D-15 2.08D-09 XBig12= 2.43D-13 6.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 209 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 54.236 0.000 48.454 2.213 0.000 48.225 82.585 0.000 74.918 4.749 0.000 81.055 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.200S 2017-06-13T10:14:51.000+02:00 -18.78351 -18.78350 -18.75964 -9.99867 -9.96512 -9.95753 -9.95753 -0.98709 -0.92819 -0.92216 -0.71886 -0.62764 -0.61987 -0.53252 -0.47591 -0.45428 -0.45099 -0.42873 -0.41510 -0.38770 -0.36458 -0.36194 -0.31111 -0.28398 -0.27638 -0.24697 -0.23741 -0.21101 0.03302 0.03796 0.07188 0.09787 0.09981 0.10281 0.11851 0.12343 0.14712 0.15480 0.17533 0.18114 0.19446 0.20213 0.20979 0.27669 0.29428 0.30846 0.31509 0.31655 0.32863 0.35416 0.36321 0.37981 0.39882 0.42982 0.44227 0.62515 0.64802 0.70398 0.74542 0.80377 0.82747 0.85953 0.87090 0.88893 0.92751 0.93865 0.94438 0.96988 1.05166 1.06837 1.08246 1.10382 1.11399 1.18185 1.19078 1.38358 1.58567 1.67667 1.80755 22.39111 22.48524 22.54033 22.61072 41.47019 41.49467 41.53808 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C H H H H H H H H -0.234496 -0.234489 -0.432197 -0.076681 -0.355384 -0.355379 -0.215325 0.222719 0.260930 0.186647 0.186645 0.260928 0.241490 0.188679 0.355912 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 O O O C C C C -0.234496 -0.234489 -0.076285 0.146039 0.092193 0.092194 0.214844 0.00000 -3.87653720e-01 -2.08514916e-05 1.10388527e+00 5.42360625e+01 1.79412498e-04 4.84539740e+01 2.21309146e+00 1.52075727e-04 4.82250239e+01 -0.0013 -0.0012 -0.0007 12.7746 21.3883 30.7712 161.3871 183.4200 320.4316 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 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 161.3609 183.3639 320.4307 376.7897 424.3671 430.9160 492.9462 542.7367 756.3758 786.8755 818.0359 892.5704 902.9795 936.7260 942.3258 1014.4116 1070.4694 1102.9837 1136.5271 1181.5152 1213.5580 1261.9828 1286.6221 1294.9504 1339.1049 1365.7025 1371.4072 1381.4698 1438.6349 1443.4812 1452.7269 2898.4909 2942.4537 2952.9204 3049.1460 3106.1324 3108.7668 3133.0224 3526.0765 4.0639 4.0175 2.5334 2.1048 1.8431 1.2973 5.3019 4.7368 4.9328 4.1683 3.8704 2.2504 3.9182 3.7337 2.9865 2.8065 1.7966 2.6902 1.6775 1.0560 1.2456 1.2644 1.6069 1.3796 1.2048 1.3155 1.1629 1.1771 1.0836 1.0830 1.1011 1.0686 1.0684 1.0685 1.0863 1.0946 1.0965 1.0970 1.0651 0.0623 0.0796 0.1533 0.1761 0.1956 0.1419 0.7591 0.8221 1.6627 1.5206 1.5260 1.0563 1.8823 1.9303 1.5625 1.7015 1.2130 1.9283 1.2767 0.8685 1.0808 1.1864 1.5673 1.3630 1.2729 1.4456 1.2887 1.3235 1.3214 1.3295 1.3692 5.2895 5.4502 5.4895 5.9506 6.2220 6.2435 6.3441 7.8020 4.5232 9.0061 9.0173 7.6210 10.6594 99.0913 21.2165 8.6389 19.4745 19.5150 56.7264 57.3532 8.7550 64.3430 16.5017 103.7054 11.2567 71.5015 29.4681 11.6430 37.8707 0.0040 0.1902 2.6528 0.8854 3.4476 39.9051 1.4462 12.4863 1.2682 16.6692 90.8062 16.7671 115.3333 39.9632 18.1248 15.8605 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