Gaussian 09 GINC-KIMIK2080 CBGUSER 000000753 EM64L-G09RevD.01 11-Apr-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 84.0303 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14OOOCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3348.inp" -scrdir="/scratch/" chk=000000753.chk nprocshared=4 mem=3GB #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 000000753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 4 4 4 5 5 6 6 4 12 5 13 6 14 5 6 7 8 9 10 11 1.4294 0.9725 1.4237 0.9726 1.4238 0.9724 1.5231 1.5244 1.095 1.0951 1.0939 1.0946 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 13 14 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.9927 107.4387 107.0264 107.9755 108.7244 106.2993 111.4469 111.1187 111.0632 108.9405 107.5858 108.3178 111.7911 111.27 108.8079 109.8352 108.427 107.4635 110.8506 111.0022 109.1652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 6 7 4 8 9 4 10 11 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 11 61.0366 -60.0182 -179.6542 -58.4596 62.9048 -179.6317 -179.884 -58.618 59.2588 59.4524 -59.3118 178.8031 178.7965 60.0323 -61.8527 -56.7547 -175.5189 62.5961 -61.3345 178.8659 57.3646 179.7673 59.9677 -61.5336 55.2873 -64.5122 173.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1350 LenP2D= 5197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.02D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00239 0.00430 0.00895 0.01310 0.04348 0.05257 0.05661 0.05873 0.06001 0.06251 0.08203 0.11235 0.11771 0.12621 0.13588 0.16023 0.16675 0.17864 0.18904 0.19865 0.23731 0.24420 0.29284 0.31427 0.33812 0.34239 0.34267 0.34458 0.35071 0.42013 0.43015 0.46519 0.51164 0.52806 0.53037 RFO step: Lambda=-1.04985585D-07. 1 2 0.00056672 0.00000037 0.00000038 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 2.78746 1.87534 2.76183 1.87827 2.79235 1.86796 2.89954 2.89165 2.09813 2.10139 2.08473 2.09673 2.09771 1.86915 1.85428 1.92553 1.82771 1.91444 1.90840 1.99003 1.91496 1.90605 1.92420 1.93638 1.85161 1.90535 1.93744 1.90861 1.82560 1.93999 1.93264 1.92910 1.91998 1.91508 3.00300 0.86056 -1.22919 -0.82228 1.29063 -2.92139 3.00918 -1.19187 0.94158 0.98660 -1.14474 3.03323 3.07921 0.94787 -1.15734 -1.05991 3.09194 0.98672 -0.99807 -3.08753 1.07811 -3.04116 1.15256 -0.96498 1.09311 -0.99635 -3.11389 0.00008 -0.00002 0.00006 -0.00002 0.00013 -0.00003 -0.00005 0.00003 -0.00002 -0.00004 0.00000 -0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00001 -0.00005 0.00002 0.00005 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00016 -0.00001 0.00005 0.00003 0.00021 -0.00008 -0.00031 0.00016 -0.00001 -0.00010 0.00005 -0.00009 -0.00003 -0.00021 -0.00001 0.00003 0.00022 -0.00019 -0.00008 0.00021 -0.00005 -0.00012 -0.00002 -0.00007 0.00013 0.00030 -0.00031 -0.00004 -0.00018 -0.00020 0.00006 0.00020 0.00001 0.00009 0.00043 0.00015 0.00046 -0.00003 0.00029 0.00028 -0.00120 -0.00117 -0.00115 0.00060 0.00050 0.00055 0.00064 0.00054 0.00059 0.00059 0.00050 0.00055 0.00047 0.00070 0.00044 0.00018 0.00041 0.00015 0.00019 0.00042 0.00016 0.00011 0.00001 0.00009 -0.00003 0.00020 0.00003 0.00003 0.00003 -0.00004 -0.00001 -0.00002 -0.00001 -0.00006 -0.00023 -0.00011 0.00003 -0.00010 -0.00016 0.00001 0.00010 0.00006 0.00008 0.00001 -0.00002 -0.00005 0.00008 0.00004 -0.00007 0.00018 -0.00018 -0.00014 0.00010 -0.00001 0.00005 0.00014 0.00017 0.00016 0.00056 0.00065 0.00053 -0.00056 -0.00042 -0.00058 -0.00092 -0.00095 -0.00095 -0.00113 -0.00116 -0.00116 -0.00091 -0.00094 -0.00094 -0.00049 -0.00044 -0.00056 -0.00032 -0.00027 -0.00039 -0.00053 -0.00048 -0.00060 0.00027 0.00000 0.00013 0.00000 0.00041 -0.00005 -0.00028 0.00019 -0.00005 -0.00011 0.00004 -0.00010 -0.00008 -0.00044 -0.00011 0.00006 0.00012 -0.00035 -0.00007 0.00031 0.00001 -0.00004 -0.00002 -0.00009 0.00008 0.00038 -0.00027 -0.00010 0.00001 -0.00037 -0.00009 0.00030 0.00001 0.00014 0.00057 0.00032 0.00062 0.00053 0.00094 0.00081 -0.00176 -0.00159 -0.00173 -0.00032 -0.00045 -0.00040 -0.00050 -0.00062 -0.00057 -0.00032 -0.00044 -0.00039 -0.00002 0.00026 -0.00012 -0.00014 0.00014 -0.00023 -0.00034 -0.00006 -0.00044 2.78773 1.87533 2.76196 1.87827 2.79276 1.86791 2.89926 2.89183 2.09808 2.10128 2.08476 2.09663 2.09763 1.86871 1.85416 1.92560 1.82783 1.91409 1.90834 1.99033 1.91498 1.90602 1.92418 1.93629 1.85169 1.90573 1.93717 1.90850 1.82561 1.93961 1.93255 1.92940 1.91999 1.91522 3.00357 0.86087 -1.22857 -0.82175 1.29157 -2.92057 3.00742 -1.19346 0.93985 0.98628 -1.14519 3.03283 3.07872 0.94725 -1.15791 -1.06023 3.09149 0.98633 -0.99809 -3.08728 1.07799 -3.04130 1.15271 -0.96521 1.09277 -0.99641 -3.11433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000029 0.001934 0.000567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.313570e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 2 2 3 3 4 4 4 5 5 6 6 4 12 5 13 6 14 5 6 7 8 9 10 11 1.4751 0.9924 1.4615 0.9939 1.4776 0.9885 1.5344 1.5302 1.1103 1.112 1.1032 1.1095 1.1101 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 4 5 6 1 1 1 5 5 6 2 2 2 4 4 8 3 3 3 4 4 10 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 12 13 14 5 6 7 6 7 7 4 8 9 8 9 9 4 10 11 10 11 11 107.0945 106.2423 110.3249 104.7201 109.6891 109.3434 114.0201 109.7193 109.2088 110.2486 110.9466 106.0893 109.1684 111.0071 109.355 104.5992 111.153 110.7322 110.5293 110.0069 109.7262 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 12 13 13 13 14 14 14 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 6 7 4 8 9 4 10 11 2 8 9 2 8 9 2 8 9 3 10 11 3 10 11 3 10 172.0591 49.3062 -70.4272 -47.1132 73.9478 -167.3831 172.4132 -68.2889 53.9485 56.528 -65.5887 173.7912 176.426 54.3092 -66.3109 -60.7283 177.155 56.5349 -57.1851 -176.9026 61.7713 -174.2456 66.0369 -55.2892 62.6306 -57.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14OOOCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.772685 0.000000 2.823116 4.811903 0.000000 1.429433 2.398785 2.413262 0.000000 2.388878 1.423672 3.765188 1.523058 0.000000 2.401259 3.756493 1.423784 1.524391 2.518195 0.000000 2.030030 2.647938 2.654119 1.095047 2.172710 2.173193 0.000000 2.663029 2.041602 4.102856 2.181110 1.095089 2.791182 3.090313 0.000000 3.351704 2.049998 4.101002 2.173760 1.093940 2.797244 2.545736 1.779989 0.000000 3.358374 4.086741 2.051973 2.170198 2.776639 1.094609 2.552605 3.144711 2.609021 0.000000 2.651341 4.085232 2.040252 2.172569 2.791604 1.095232 3.083216 2.618126 3.181716 1.784615 0.000000 0.972491 3.076608 3.119442 1.961585 2.548708 2.555384 2.838035 2.398868 3.557696 3.553822 2.380869 0.000000 2.362417 0.972570 4.851131 2.533715 1.950035 3.943657 2.873230 2.292260 2.847080 4.501182 4.167912 2.605937 0.000000 3.693966 5.620241 0.972441 3.246767 4.454319 1.945155 3.546661 4.670905 4.673319 2.271220 2.261230 3.833923 5.701748 0.000000 8.1541988 1.9600591 1.7069447 -9.94662 -0.97012 -0.94870 -0.93268 -0.70601 -0.62045 -0.56690 -0.48744 -0.46028 -0.45420 -0.42098 -0.40895 -0.38856 -0.35473 -0.30670 -0.27760 -0.27091 -0.23892 -0.22400 -0.21262 0.02481 0.04240 0.06522 0.09861 0.11611 0.12714 0.13065 0.14472 0.18879 0.19368 0.20310 0.22018 0.23161 0.28942 0.29788 0.32260 0.36053 0.37600 0.38480 0.38884 0.42023 0.45787 0.61603 0.63693 0.64880 0.70818 0.73968 0.75795 0.78326 0.82272 0.86733 0.89329 0.90988 0.94992 0.98007 1.01992 1.04727 1.07940 1.11413 1.13822 1.16027 1.27500 1.60132 1.64864 1.72492 22.42649 22.55978 22.60844 41.46532 41.50165 41.50916 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 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 -18.76668 -18.76160 -18.75238 -9.95357 -9.95143 -9.94662 -0.97012 -0.94870 -0.93268 -0.70601 -0.62045 -0.56690 -0.48744 -0.46028 -0.45420 -0.42098 -0.40895 -0.38856 -0.35473 -0.30670 -0.27760 -0.27091 -0.23892 -0.22400 -0.21262 0.02481 0.04240 0.06522 0.09861 0.11611 0.12714 0.13065 0.14472 0.18879 0.19368 0.20310 0.22018 0.23161 0.28942 0.29788 0.32260 0.36053 0.37600 0.38480 0.38884 0.42023 0.45787 0.61603 0.63693 0.64880 0.70818 0.73968 0.75795 0.78326 0.82272 0.86733 0.89329 0.90988 0.94992 0.98007 1.01992 1.04727 1.07940 1.11413 1.13822 1.16027 1.27500 1.60132 1.64864 1.72492 22.42649 22.55978 22.60844 41.46532 41.50165 41.50916 0.58056 -0.00014 -0.00001 0.00000 0.00001 0.00001 -0.09715 0.02822 0.07328 0.03927 -0.00027 -0.01019 -0.01337 0.01378 0.01197 -0.02219 -0.01638 -0.01403 0.00177 0.03213 0.01334 0.02781 -0.00056 -0.00042 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2.753043 4.828769 0.000000 1.475061 2.458147 2.380079 0.000000 2.383336 1.461498 3.792583 1.534371 0.000000 2.457279 3.840707 1.477648 1.530193 2.570454 0.000000 2.119781 2.720730 2.628513 1.110284 2.176385 2.166142 0.000000 2.659402 2.129445 4.073144 2.170557 1.112005 2.775995 3.091948 0.000000 3.365808 2.060742 4.215006 2.187449 1.103189 2.893767 2.505293 1.807409 0.000000 3.424737 4.225113 2.144248 2.182516 2.886564 1.109543 2.492869 3.199880 2.773455 0.000000 2.727610 4.126416 2.139393 2.176241 2.794873 1.110061 3.090404 2.538220 3.225100 1.815146 0.000000 0.992385 3.698551 2.259558 2.005296 3.246761 2.530282 2.426448 3.516084 4.133429 3.554974 2.877775 0.000000 2.236731 0.993938 4.714671 2.503698 1.984061 3.945984 2.832417 2.451129 2.862049 4.555448 4.185190 3.164668 0.000000 3.617955 5.706286 0.988481 3.262293 4.563617 2.043335 3.567991 4.701990 4.911987 2.480899 2.388710 3.081085 5.616535 0.000000 8.0344983 1.9428416 1.6730584 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 1378 NPrTT= 6936 LenC2= 1350 LenP2D= 5177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.45D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -344.172297361174 -344.185343376160 -0.013046014986 -344.326327677552 -0.140984301392 -344.331152772120 -0.004825094568 -344.332652225958 -0.001499453838 -344.332673066529 -0.000020840571 -344.332678043464 -0.000004976936 -344.332645362834 0.000032680630 -344.332645385344 -0.000000022510 -344.332645401851 -0.000000016507 -344.332645404749 -0.000000002898 -344.332645404967 -0.000000000218 -344.332645404977 -0.000000000010 -344.332645404975 0.000000000002 -344.332645405 14 3.433228988596e+02 -1.331188354509e+03 3.825961818823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79893082e-01 9.52411962e-01 1.28069269e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 6 6 6 1 1 1 1 1 1 1 1 0.008431835 -0.031848636 -0.011538877 0.026725664 0.009217625 -0.015077230 -0.010750199 -0.020866572 -0.017009458 -0.015671225 0.018875537 0.009873143 -0.003426666 0.006206665 -0.005299423 0.004508150 0.009417671 -0.003378272 0.000461304 -0.000225128 -0.003751287 -0.008683337 0.004659522 0.014210792 0.003263438 0.005029610 -0.003236714 0.007331576 0.013295255 -0.001022482 0.009448133 0.003673011 0.014268077 -0.003783332 -0.003017236 0.018718913 -0.001137689 -0.017739407 0.001134387 -0.016717652 0.003322083 0.002108429 0.031848636 0.011819391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -344.353219395656 -344.353233381033 -0.000013985377 -344.353233470733 -0.000000089700 -344.353233508373 -0.000000037641 -344.353233526418 -0.000000018044 -344.353233526775 -0.000000000357 -344.353233526783 -0.000000000008 -344.353233526785 -0.000000000002 -344.353233527 8 3.428131653079e+02 -1.324420254557e+03 3.796395134850e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=5217721. IVT= 36818 IEndB= 36818 NGot= 402653184 MDV= 398334166 LenX= 398334166 LenY= 398327949 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= 2926 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 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 -18.782433 -18.761604 -18.745546 -9.961761 -9.955785 -9.942386 -0.952951 -0.930280 -0.907495 -0.704012 -0.617589 -0.542118 -0.488788 -0.463118 -0.433121 -0.416451 -0.384231 -0.360161 -0.354095 -0.309183 -0.292080 -0.269436 -0.242658 -0.225696 -0.207706 0.007497 0.052330 0.080975 0.099895 0.118147 0.122297 0.132007 0.135511 0.168416 0.179078 0.187979 0.208214 0.229746 0.277948 0.288464 0.313538 0.359398 0.371363 0.378548 0.387313 0.414000 0.466225 0.610821 0.638256 0.648762 0.696177 0.740082 0.754086 0.803220 0.832713 0.889718 0.898998 0.903853 0.937907 0.948886 1.021357 1.051456 1.061875 1.080504 1.139122 1.182464 1.246098 1.600464 1.649854 1.659559 22.421491 22.564785 22.598046 41.446710 41.487542 41.502454 29.119401 29.119018 29.119022 15.959463 15.959198 15.959093 2.437194 2.539554 2.657576 1.712344 1.733750 1.594088 1.406451 1.463381 1.615285 1.511540 1.449638 1.558548 1.429955 2.121794 2.136756 2.134416 2.200023 2.231101 2.237993 1.658932 1.595614 1.711297 1.630050 1.291179 1.544468 1.462432 1.345924 2.300698 1.576881 1.299128 1.317450 1.728900 1.980351 1.318302 1.185426 2.045810 2.118712 2.002549 1.708559 2.267554 2.119322 2.520771 2.548320 2.475775 2.528229 2.743040 2.732476 2.657069 3.151886 2.936432 3.145048 3.021945 2.579450 3.053005 2.553496 2.777530 2.757595 2.694762 2.612843 2.758484 3.074228 4.717859 4.635039 4.829503 57.412837 57.396100 57.375986 105.853673 105.851851 105.850675 3.428131653079D+02 PT601S 2017-04-11T17:35:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C H H H H H H H H -0.406360 -0.418055 -0.415263 -0.099691 -0.359639 -0.361900 0.267327 0.180516 0.220177 0.196014 0.179354 0.326522 0.345981 0.345019 0.00000 -9.94239 -0.95295 -0.93028 -0.90749 -0.70401 -0.61759 -0.54212 -0.48879 -0.46312 -0.43312 -0.41645 -0.38423 -0.36016 -0.35410 -0.30918 -0.29208 -0.26944 -0.24266 -0.22570 -0.20771 0.00750 0.05233 0.08097 0.09990 0.11815 0.12230 0.13201 0.13551 0.16842 0.17908 0.18798 0.20821 0.22975 0.27795 0.28846 0.31354 0.35940 0.37136 0.37855 0.38731 0.41400 0.46623 0.61082 0.63826 0.64876 0.69618 0.74008 0.75409 0.80322 0.83271 0.88972 0.89900 0.90385 0.93791 0.94889 1.02136 1.05146 1.06187 1.08050 1.13912 1.18246 1.24610 1.60046 1.64985 1.65956 22.42149 22.56479 22.59805 41.44671 41.48754 41.50245 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 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 -18.78243 -18.76160 -18.74555 -9.96176 -9.95579 -9.94239 -0.95295 -0.93028 -0.90749 -0.70401 -0.61759 -0.54212 -0.48879 -0.46312 -0.43312 -0.41645 -0.38423 -0.36016 -0.35410 -0.30918 -0.29208 -0.26944 -0.24266 -0.22570 -0.20771 0.00750 0.05233 0.08097 0.09990 0.11815 0.12230 0.13201 0.13551 0.16842 0.17908 0.18798 0.20821 0.22975 0.27795 0.28846 0.31354 0.35940 0.37136 0.37855 0.38731 0.41400 0.46623 0.61082 0.63826 0.64876 0.69618 0.74008 0.75409 0.80322 0.83271 0.88972 0.89900 0.90385 0.93791 0.94889 1.02136 1.05146 1.06187 1.08050 1.13912 1.18246 1.24610 1.60046 1.64985 1.65956 22.42149 22.56479 22.59805 41.44671 41.48754 41.50245 0.00000 0.58059 0.00000 0.00001 0.00000 0.00000 -0.06202 -0.08243 0.07288 0.03803 -0.00018 0.01871 0.01312 -0.00096 -0.01369 0.02024 -0.00128 -0.01249 -0.01725 0.00249 -0.04127 0.00070 -0.00147 -0.00051 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0.00051 -0.00717 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 H 1S 2S 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 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 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 H 1S|2S|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 1.13233 0.85954 0.93965 0.92146 1.13069 1.04073 1.27114 0.39036 0.31260 0.49634 1.13236 0.85950 0.94717 0.90604 1.12168 1.01608 1.29905 0.41800 0.24319 0.50439 1.13234 0.85954 0.94164 0.91690 0.97634 1.16059 1.30105 0.22555 0.45392 0.50919 1.17445 0.81412 0.74950 0.51785 0.90003 0.74207 0.90593 0.05973 0.05161 0.14685 1.17439 0.81425 0.74406 0.60037 0.77137 0.87635 0.94443 0.05723 0.12905 0.18674 1.17442 0.81426 0.74545 0.61066 0.78400 0.85424 0.94579 0.06674 0.13771 0.20621 0.51248 0.25594 0.51244 0.30020 0.51531 0.28219 0.51297 0.28774 0.51206 0.28144 0.47529 0.15225 0.47833 0.16032 0.48626 0.15557 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C H H H H H H H H -0.494849 -0.447458 -0.477058 -0.062149 -0.298235 -0.339479 0.231584 0.187368 0.202500 0.199289 0.206504 0.372465 0.361350 0.358167 0.00000 -1.54585429e+00 6.28953092e-01 4.15763476e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9292 1.5986 1.0568 4.3716 -38.8019 -33.4617 -37.5423 -3.0716 -1.4623 0.6612 -2.1999 3.1402 -0.9403 -3.0716 -1.4623 0.6612 -59.4509 -8.8838 -14.5520 -2.1565 -3.6125 9.3561 -3.2958 -0.1962 -5.7654 0.2006 -576.9908 -154.3206 -70.8393 -43.6226 -6.8046 3.9067 -2.2716 4.6067 5.8901 -114.4584 -116.4609 -40.3644 -0.9463 -0.6149 -0.3501 0 -344.3532335 5.089E-9 5.158E-5 -1.6355736,2.3346766,-0.699103,-2.2836562,-1.0872082,0.4915528 C01 [X(C3H8O3)] -1.5458543 0.6289531 0.4157635 @ -0.000014786 -0.000097674 0.000072764 0.000053938 -0.000042724 -0.000006219 -0.000131459 -0.000042790 -0.000016240 0.000082545 0.000133770 -0.000087483 -0.000088389 -0.000025250 0.000042365 0.000104287 0.000077839 0.000061675 -0.000006289 0.000008458 0.000023087 0.000020933 0.000008371 -0.000040360 -0.000015871 0.000005001 0.000002333 -0.000030886 -0.000026961 0.000012214 -0.000005305 -0.000025459 -0.000022625 0.000012502 0.000033028 -0.000022539 0.000000531 0.000016758 -0.000015940 0.000018250 -0.000022366 -0.000003031 84.0303 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14OOOCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000000753 EM64L-G09RevD.01 11-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C3H8O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 84.0303 0 1 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14OOOCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4766.inp" -scrdir="/scratch/" chk=000000753-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000000753 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 (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| 0.000178 0.000060 0.003810 0.001311 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.196364e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 257.6143504922 76 176 76 25 25 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14OOOCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;; 0.000000 2.754970 0.000000 2.753042 4.828768 0.000000 1.475062 2.458147 2.380078 0.000000 2.383336 1.461497 3.792582 1.534371 0.000000 2.457279 3.840707 1.477648 1.530192 2.570454 0.000000 2.119781 2.720730 2.628513 1.110284 2.176384 2.166142 0.000000 2.659402 2.129445 4.073145 2.170558 1.112006 2.775995 3.091947 0.000000 3.365808 2.060743 4.215006 2.187449 1.103190 2.893767 2.505293 1.807409 0.000000 3.424737 4.225113 2.144248 2.182515 2.886563 1.109542 2.492869 3.199880 2.773455 0.000000 2.727610 4.126415 2.139393 2.176241 2.794873 1.110061 3.090404 2.538220 3.225100 1.815146 0.000000 0.992384 3.698551 2.259557 2.005296 3.246761 2.530282 2.426448 3.516085 4.133429 3.554973 2.877774 0.000000 2.236731 0.993938 4.714671 2.503698 1.984060 3.945984 2.832416 2.451129 2.862050 4.555447 4.185189 3.164668 0.000000 3.617955 5.706286 0.988481 3.262293 4.563617 2.043335 3.567991 4.701990 4.911987 2.480899 2.388711 3.081085 5.616535 0.000000 C3H8O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0303 AuxInfo=1/0/N:5,6,4,2,3,1/E:(1,2)(4,5)/rA:14OOOCCCHHHHHHHH/rB:;;s1;s2s4;s3s4;s4;s5;s5;s6;s6;s1;s2;s3;/rC:;;;;;;;;;;;;;; 8.0344981 1.9428419 1.6730586 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= 1378 NPrTT= 6936 LenC2= 1350 LenP2D= 5177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 76 RedAO= T EigKep= 5.45D-03 NBF= 76 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 76 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= 76 76 76 76 76 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -344.213992740477 -344.223881581970 -0.009888841493 -344.346979328812 -0.123097746842 -344.351739923579 -0.004760594767 -344.353276521666 -0.001536598087 -344.353283328297 -0.000006806632 -344.353285241771 -0.000001913474 -344.353246516500 0.000038725271 -344.353246523043 -0.000000006543 -344.353246544915 -0.000000021872 -344.353246545922 -0.000000001007 -344.353246546576 -0.000000000653 -344.353246546577 -0.000000000001 -344.353246547 13 3.428131033854e+02 -1.324420155400e+03 3.796394549763e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=5217849. IVT= 36946 IEndB= 36946 NGot= 402653184 MDV= 398334038 LenX= 398334038 LenY= 398327821 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= 2926 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652964 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=5198719. 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= 2926 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 2.83D-15 2.22D-09 XBig12= 4.13D+01 1.74D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 2.83D-15 2.22D-09 XBig12= 4.55D+00 5.11D-01. 42 vectors produced by pass 2 Test12= 2.83D-15 2.22D-09 XBig12= 1.74D-02 2.57D-02. 42 vectors produced by pass 3 Test12= 2.83D-15 2.22D-09 XBig12= 7.05D-06 4.28D-04. 19 vectors produced by pass 4 Test12= 2.83D-15 2.22D-09 XBig12= 3.05D-10 3.18D-06. 3 vectors produced by pass 5 Test12= 2.83D-15 2.22D-09 XBig12= 2.11D-14 2.15D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 190 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 43.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 52.412 0.124 44.088 1.038 -0.345 34.862 73.052 0.346 69.530 1.646 0.527 54.296 (Enter /mnt/data/applications/G09/g09/l716.exe) PT148.300S 2017-04-11T17:36:41.000+02:00 -18.78244 -18.76160 -18.74555 -9.96176 -9.95579 -9.94239 -0.95295 -0.93028 -0.90749 -0.70401 -0.61759 -0.54212 -0.48879 -0.46312 -0.43312 -0.41645 -0.38423 -0.36016 -0.35409 -0.30919 -0.29208 -0.26944 -0.24266 -0.22570 -0.20771 0.00749 0.05232 0.08097 0.09989 0.11814 0.12230 0.13201 0.13551 0.16841 0.17908 0.18798 0.20821 0.22975 0.27794 0.28844 0.31351 0.35939 0.37135 0.37855 0.38731 0.41400 0.46622 0.61082 0.63826 0.64876 0.69617 0.74008 0.75408 0.80322 0.83271 0.88972 0.89900 0.90384 0.93790 0.94889 1.02135 1.05146 1.06187 1.08050 1.13911 1.18247 1.24611 1.60046 1.64986 1.65956 22.42149 22.56478 22.59804 41.44670 41.48754 41.50246 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O C C C H H H H H H H H -0.494841 -0.447445 -0.477025 -0.062069 -0.298327 -0.339581 0.231577 0.187394 0.202519 0.199287 0.206526 0.372458 0.361353 0.358171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O O C C C -0.122383 -0.086092 -0.118853 0.169508 0.091587 0.066233 0.00000 1.54995448e+00 -6.04340774e-01 4.36416255e-01 5.24119433e+01 1.24003369e-01 4.40876276e+01 1.03780454e+00 -3.44969890e-01 3.48622343e+01 -12.9957 -0.0013 -0.0013 -0.0012 9.8124 17.4462 91.9879 123.3997 177.5108 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 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 91.9730 123.3812 177.5093 256.1624 291.7414 394.8977 455.0141 465.9590 500.1970 534.5566 821.8121 922.3875 943.0137 999.7639 1041.3000 1045.6616 1083.8088 1158.6558 1196.3904 1213.8529 1243.9503 1308.8539 1328.6770 1372.5643 1395.7562 1405.8433 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