Gaussian 09 GINC-KIMIK2035 CBGUSER 000067050 EM64L-G09RevD.01 30-May-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 168.06059999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28312.inp" -scrdir="/scratch/" chk=000067050.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 000067050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 16 16 12 12 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 R14 1 1 2 2 3 4 5 6 7 7 8 9 10 11 7 13 8 14 9 10 11 12 8 9 10 11 12 12 1.384 0.9728 1.3841 0.9731 1.2205 1.2204 1.2169 1.2168 1.3449 1.486 1.4869 1.4978 1.4976 1.4945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 1 1 8 2 2 7 3 3 7 4 4 8 5 5 9 6 6 10 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 8 9 9 7 10 10 7 11 11 8 12 12 9 12 12 10 11 11 107.521 108.0664 120.1167 116.7097 123.1736 120.0755 116.636 123.2884 123.8128 118.9919 117.1952 123.837 119.02 117.1428 120.267 120.1105 119.6226 120.2935 120.1292 119.5773 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 4 4 8 8 5 5 9 9 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 8 9 7 10 2 10 2 10 3 11 3 11 4 12 4 12 5 12 5 12 6 11 6 11 6 10 6 10 179.9958 -0.0074 -0.0286 -179.9868 0.0292 179.9845 -179.9675 -0.0121 -0.0662 -179.9729 179.9305 0.0239 0.0682 179.9374 -179.8886 -0.0193 0.1165 -179.9152 -179.9722 -0.0039 -0.1054 179.9135 -179.9812 0.0377 -0.0391 179.942 179.9925 -0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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= 2926 NPrTT= 15834 LenC2= 2724 LenP2D= 10067. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.24D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00813 0.00823 0.00827 0.00880 0.00894 0.01707 0.01810 0.01878 0.01902 0.02161 0.03591 0.10907 0.16261 0.19591 0.23854 0.25000 0.25000 0.25000 0.25000 0.25211 0.25681 0.26994 0.29249 0.31087 0.32407 0.33651 0.35255 0.45022 0.49370 0.52522 0.54357 0.55908 0.80261 0.90927 0.95575 0.96869 RFO step: Lambda=-1.15319097D-05. 1 2 3 0.00257747 0.00000892 0.00000000 0.00000838 0.00000389 0.00000389 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 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 2.60849 1.89796 2.58275 1.88467 2.40909 2.37453 2.36190 2.35933 2.63506 2.76677 2.80513 2.87930 2.93841 2.94944 1.88779 1.93644 2.04551 2.03948 2.19819 2.11584 2.03720 2.13015 2.06698 2.15961 2.05655 2.13989 2.10747 2.03580 2.12395 2.10867 2.05056 2.09435 2.09375 2.09509 3.14011 -0.00084 0.00035 3.14118 0.00010 -3.14068 3.14098 0.00020 -0.00626 -3.13779 3.13605 0.00451 0.00415 3.13885 -3.13822 -0.00352 0.00821 -3.13637 3.13917 -0.00541 -0.00267 3.13698 -3.13751 0.00214 -0.00264 3.14089 -3.14128 0.00226 0.00021 -0.00008 0.00044 0.00005 -0.00145 -0.00017 0.00037 0.00032 -0.00037 0.00007 0.00038 0.00081 0.00016 -0.00010 0.00046 -0.00013 0.00036 -0.00015 -0.00020 0.00010 -0.00048 0.00038 -0.00015 0.00024 -0.00008 -0.00009 0.00017 -0.00008 -0.00022 0.00007 0.00015 0.00007 0.00010 -0.00017 0.00012 0.00007 -0.00002 0.00003 -0.00001 -0.00007 0.00004 -0.00002 0.00025 -0.00011 0.00020 -0.00017 -0.00017 0.00007 -0.00011 0.00013 -0.00029 -0.00017 0.00010 0.00021 0.00009 0.00017 -0.00015 -0.00006 0.00009 0.00001 -0.00002 -0.00011 -0.00016 -0.00019 0.00090 0.00065 -0.00217 0.00015 0.00095 0.00112 -0.00057 -0.00004 0.00137 0.00531 0.00062 -0.00088 0.00302 -0.00018 0.00071 0.00086 -0.00157 0.00057 -0.00306 0.00248 0.00084 0.00003 -0.00087 -0.00085 0.00108 -0.00024 -0.00267 0.00116 0.00150 0.00080 0.00051 -0.00131 0.00132 0.00075 -0.00032 0.00049 -0.00010 -0.00096 0.00052 -0.00033 0.00557 -0.00384 0.00495 -0.00446 -0.00427 0.00280 -0.00345 0.00362 -0.00765 -0.00448 0.00230 0.00547 0.00334 0.00479 -0.00359 -0.00214 0.00226 0.00080 -0.00088 -0.00233 0.00042 -0.00080 0.00103 -0.00062 -0.00117 -0.00075 -0.00057 -0.00064 -0.00092 0.00116 0.00035 -0.00038 -0.00070 -0.00090 0.00009 -0.00084 0.00116 -0.00071 -0.00045 0.00011 -0.00041 0.00030 0.00050 -0.00026 -0.00022 -0.00008 0.00011 -0.00004 -0.00006 -0.00034 0.00040 -0.00026 0.00025 0.00001 0.00041 0.00029 -0.00001 -0.00010 0.00001 0.00011 0.00015 0.00025 0.00156 0.00036 0.00142 0.00022 0.00091 -0.00099 0.00082 -0.00108 -0.00032 -0.00107 0.00095 0.00021 -0.00242 -0.00039 -0.00056 0.00148 0.00024 -0.00179 0.00097 -0.00106 0.00025 -0.00099 0.00192 0.00003 -0.00334 -0.00059 0.00038 0.00048 -0.00149 0.00112 0.00172 0.00493 -0.00008 -0.00178 0.00310 -0.00102 0.00186 0.00016 -0.00202 0.00068 -0.00347 0.00278 0.00135 -0.00022 -0.00108 -0.00091 0.00120 -0.00027 -0.00272 0.00082 0.00191 0.00054 0.00077 -0.00130 0.00173 0.00104 -0.00033 0.00038 -0.00010 -0.00085 0.00067 -0.00008 0.00713 -0.00348 0.00637 -0.00424 -0.00336 0.00182 -0.00264 0.00253 -0.00797 -0.00554 0.00325 0.00568 0.00092 0.00440 -0.00415 -0.00067 0.00249 -0.00099 0.00009 -0.00339 2.60875 1.89696 2.58468 1.88470 2.40575 2.37393 2.36228 2.35981 2.63357 2.76789 2.80685 2.88423 2.93833 2.94766 1.89089 1.93541 2.04737 2.03964 2.19617 2.11652 2.03373 2.13294 2.06832 2.15939 2.05548 2.13899 2.10867 2.03553 2.12123 2.10949 2.05247 2.09489 2.09451 2.09378 -3.14134 0.00020 0.00002 3.14156 0.00001 -3.14153 -3.14154 0.00011 0.00087 -3.14128 -3.14077 0.00027 0.00079 3.14067 -3.14086 -0.00098 0.00024 3.14128 -3.14077 0.00026 -0.00175 3.14138 3.14153 0.00148 -0.00015 3.13990 -3.14119 -0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001455 0.000288 0.008133 0.002575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.612346e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 2 2 3 4 5 6 7 7 8 9 10 11 7 13 8 14 9 10 11 12 8 9 10 11 12 12 1.3804 1.0044 1.3667 0.9973 1.2748 1.2565 1.2499 1.2485 1.3944 1.4641 1.4844 1.5237 1.5549 1.5608 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0015|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 7 8 1 1 8 2 2 7 3 3 7 4 4 8 5 5 9 6 6 10 1 2 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 8 9 9 7 10 10 7 11 11 8 12 12 9 12 12 10 11 11 108.1621 110.9496 117.1991 116.8538 125.9471 121.2285 116.7227 122.0488 118.4289 123.7365 117.8318 122.6069 120.7489 116.643 121.6935 120.8177 117.4886 119.9972 119.9629 120.0398 -DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0002 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 13 13 14 14 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 4 4 8 8 5 5 9 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 8 9 7 10 2 10 2 10 3 11 3 11 4 12 4 12 5 12 5 12 6 11 6 11 6 10 6 -180.0851 -0.0479 0.0202 179.9762 0.0059 -179.9477 -180.0352 0.0113 -0.3587 -179.7823 -180.3178 0.2586 0.2377 179.8429 -179.8067 -0.2016 0.4706 180.2995 -180.139 -0.3101 -0.153 179.7357 180.234 0.1228 -0.1513 179.9599 -179.9818 -DE/DX = 0.0001|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.732918 0.000000 2.796075 4.754910 0.000000 4.756303 2.795897 5.414819 0.000000 4.795621 5.514489 2.702732 4.691624 0.000000 5.516302 4.795574 4.691777 2.703538 2.715717 0.000000 1.383974 2.364333 2.390880 3.606537 3.662685 4.132395 0.000000 2.364708 1.384104 3.604799 2.391865 4.130457 3.663002 1.344861 0.000000 2.443823 3.754030 1.220503 4.194407 2.358265 3.693338 1.485987 2.490746 0.000000 3.755903 2.443714 4.194477 1.220424 3.692692 2.358407 2.492866 1.486855 2.974026 0.000000 3.794158 4.297687 2.346280 3.687306 1.216870 2.353653 2.546740 2.913716 1.497781 2.585703 0.000000 4.299541 3.793683 3.687686 2.346423 2.353474 1.216822 2.915691 2.546647 2.586420 1.497639 1.494466 0.000000 0.972837 3.688483 2.276017 5.501614 4.683116 5.875389 1.916367 3.146842 2.378586 4.409060 3.864555 4.675796 0.000000 2.206242 0.973084 4.671905 3.749992 5.896991 5.557723 2.371881 1.923019 3.856870 3.258123 4.701236 4.468111 3.174603 0.000000 1.1589310 1.0962630 0.5633632 -18.81269 -10.05083 -10.04587 -10.04400 -10.04284 -10.03875 -10.03646 -1.07710 -1.05824 -1.05320 -1.03589 -1.02574 -1.01087 -0.82167 -0.71700 -0.69255 -0.62687 -0.60042 -0.56762 -0.55653 -0.51761 -0.48783 -0.44025 -0.43994 -0.43601 -0.43283 -0.42041 -0.41797 -0.39880 -0.38137 -0.37987 -0.37747 -0.35884 -0.29819 -0.28540 -0.26874 -0.26782 -0.23584 -0.19460 -0.18145 -0.05715 -0.05583 -0.02961 0.04000 0.06023 0.06564 0.11673 0.12134 0.14100 0.16117 0.17701 0.18993 0.21824 0.23482 0.24260 0.27050 0.27613 0.28462 0.29799 0.31983 0.32284 0.33559 0.33794 0.34499 0.39798 0.41937 0.43350 0.44845 0.45845 0.47656 0.47869 0.48149 0.50335 0.51191 0.54838 0.55213 0.55542 0.62869 0.64176 0.65544 0.66004 0.67158 0.71086 0.72823 0.74062 0.74598 0.76853 0.77075 0.80670 0.82612 0.85237 0.88949 0.89567 0.93751 0.98096 1.00635 1.01661 1.03098 1.04844 1.07736 1.21858 1.52670 1.61558 1.62092 1.66542 1.73476 1.74711 22.13550 22.45994 22.49657 22.53045 22.56767 22.66013 41.41978 41.44973 41.47244 41.47696 41.51147 41.52405 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S 1.13225 0.85949 0.94586 0.89459 1.12156 1.05841 1.29240 0.35932 0.25420 0.50802 1.13234 0.85935 0.95822 0.89586 0.98999 1.18736 1.27213 0.18995 0.37193 0.49018 1.13252 0.85911 0.98120 0.85755 1.33957 1.08658 0.95200 0.41533 0.18131 0.32849 1.13255 0.85905 0.98762 0.85219 1.37085 1.08627 0.90763 0.40413 0.17658 0.30444 1.13256 0.85903 0.99017 0.84940 1.17050 1.31035 0.87967 0.22935 0.34293 0.29064 1.13257 0.85903 0.99044 0.85014 1.16646 1.31432 0.87883 0.22827 0.34655 0.28959 1.17433 0.81389 0.77013 0.32842 0.81336 0.92849 0.83776 0.01623 -0.08745 0.22171 1.17439 0.81384 0.77675 0.33864 0.83633 0.91642 0.80609 0.00486 -0.03318 0.19644 1.17445 0.81377 0.79034 0.32772 0.93738 0.87906 0.72827 0.14445 0.06081 0.17517 1.17445 0.81377 0.79235 0.32572 0.92797 0.88260 0.73304 0.09738 0.05132 0.16895 1.17448 0.81369 0.79764 0.34363 0.89700 0.93342 0.70602 0.07544 0.12683 0.16387 1.17448 0.81369 0.79849 0.34255 0.90047 0.93129 0.70450 0.05761 0.13800 0.16414 0.47138 0.12351 0.48111 0.12110 5.4080 2.4146 -0.0035 5.9226 -70.0355 -83.4276 -62.3764 5.5723 0.0012 0.0019 1.9110 -11.4811 9.5701 5.5723 0.0012 0.0019 49.1297 19.1998 -0.0014 16.1154 6.9251 0.0046 -7.1877 -1.2047 -0.0331 -0.0052 -1051.7187 -1154.8644 -54.8508 -3.7478 0.0161 57.7703 0.0000 -0.0024 -0.0024 -358.5872 -181.3346 -168.2385 0.0128 -0.0029 -1.4782 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.734575 0.000000 2.696820 4.758774 0.000000 4.775119 2.780853 5.567640 0.000000 4.843786 5.618537 2.888329 4.885950 0.000000 5.557650 4.852296 4.886533 2.821583 2.824659 0.000000 1.380356 2.405926 2.354993 3.665768 3.709839 4.177451 0.000000 2.368407 1.366734 3.662246 2.406787 4.251869 3.727139 1.394414 0.000000 2.423807 3.783863 1.274834 4.298920 2.425839 3.776128 1.464113 2.546564 0.000000 3.754052 2.428172 4.312126 1.256547 3.838123 2.432649 2.518847 1.484410 3.042467 0.000000 3.805935 4.368710 2.470681 3.844811 1.249862 2.437467 2.558942 3.002020 1.523658 2.698832 0.000000 4.309287 3.825482 3.832937 2.448400 2.448870 1.248504 2.929018 2.586776 2.636833 1.554939 1.560779 0.000000 1.004356 3.727135 2.147618 5.576319 4.744401 5.959358 1.943809 3.201339 2.380933 4.460690 3.896584 4.727870 0.000000 2.244012 0.997325 4.681599 3.768890 6.039996 5.658952 2.460143 1.958915 3.923993 3.288049 4.810696 4.544721 3.237988 0.000000 1.1008902 1.0725952 0.5432798 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= 120 120 120 120 120 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 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= 2926 NPrTT= 15834 LenC2= 2718 LenP2D= 9971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.58D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -679.992617204797 -679.947632408266 0.044984796531 -679.839948924797 0.107683483469 -678.509012504650 1.330936420147 -678.509000382836 0.000012121815 -678.054730205387 0.454270177449 -677.659161866920 0.395568338467 -668.605021598497 9.054140268423 -678.657241035296 -10.052219436799 -679.571515021335 -0.914273986039 -678.782624366456 0.788890654879 -680.202790221665 -1.420165855209 -680.202349538456 0.000440683209 -680.260375360628 -0.058025822173 -680.306523909644 -0.046148549015 -680.308545066953 -0.002021157310 -680.308890588391 -0.000345521438 -680.308939134916 -0.000048546525 -680.308951816826 -0.000012681910 -680.308952446002 -0.000000629176 -680.308952757398 -0.000000311396 -680.308952802133 -0.000000044735 -680.308952812564 -0.000000010431 -680.308952813202 -0.000000000638 -680.308952813238 -0.000000000037 -680.308952813257 -0.000000000018 -680.308952813 26 6.784891237474e+02 -2.951221714283e+03 9.153851722641e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.12766720e+00 9.49984440e-01 -1.36063419e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 8 8 6 6 6 6 6 6 1 1 0.002079519 -0.023936126 0.000001632 -0.023227492 -0.010553513 -0.000025168 0.017200716 0.066828179 0.000005254 0.007501878 -0.054913382 -0.000025178 -0.048087822 0.030847686 0.000000273 -0.047937732 -0.028587945 0.000034677 -0.013691472 0.051670972 -0.000061064 0.013489349 -0.044483627 -0.000037412 0.008509194 -0.056130271 0.000090684 0.016991593 0.031545728 0.000158509 0.023868423 -0.013201567 -0.000070194 0.023169002 0.014390135 -0.000098635 -0.000529926 0.025679335 0.000017467 0.020664769 0.010844397 0.000009155 0.066828179 0.025661868 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -680.327815369992 -680.327986508135 -0.000171138143 -680.327946648372 0.000039859763 -680.327990980701 -0.000044332329 -680.327992923140 -0.000001942439 -680.327993759537 -0.000000836397 -680.327993974584 -0.000000215047 -680.327993984973 -0.000000010389 -680.327993985489 -0.000000000516 -680.327993985579 -0.000000000090 -680.327993985599 -0.000000000020 -680.327993985604 -0.000000000006 -680.327993986 12 6.775655760392e+02 -2.925877666230e+03 9.033490888011e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077819. IVT= 66194 IEndB= 66194 NGot= 939524096 MDV= 909422778 LenX= 909422778 LenY= 909406961 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.873387 -18.872693 -18.828276 -18.827139 -18.825503 -18.815239 -10.055958 -10.054430 -10.051497 -10.050197 -10.048956 -10.047753 -1.073439 -1.049802 -1.035257 -1.017063 -1.003681 -0.995323 -0.810996 -0.706908 -0.694869 -0.624901 -0.599408 -0.561932 -0.546154 -0.513935 -0.478074 -0.437630 -0.433569 -0.431433 -0.426240 -0.418856 -0.417615 -0.395711 -0.380704 -0.378942 -0.370684 -0.355150 -0.296397 -0.287658 -0.269920 -0.267087 -0.237748 -0.197546 -0.189205 -0.071296 -0.066306 -0.033307 0.027594 0.040114 0.058847 0.101295 0.108453 0.113698 0.140862 0.151301 0.192530 0.214851 0.223506 0.240441 0.255231 0.273543 0.277425 0.284697 0.303480 0.324088 0.326633 0.339470 0.344324 0.387510 0.397365 0.425346 0.434002 0.439796 0.443854 0.458993 0.477786 0.479781 0.480078 0.508894 0.545823 0.553517 0.618826 0.648907 0.660039 0.663745 0.671766 0.709072 0.726733 0.732059 0.743287 0.754501 0.768290 0.796959 0.825087 0.848831 0.873782 0.889879 0.935459 0.968697 1.006064 1.016724 1.028808 1.040985 1.064834 1.162370 1.517661 1.596990 1.620252 1.668739 1.727411 1.730804 22.130063 22.461403 22.480924 22.515151 22.526742 22.625512 41.411111 41.445146 41.461182 41.473857 41.503641 41.516041 29.116631 29.115950 29.116234 29.117253 29.116211 29.116536 15.954367 15.953834 15.953987 15.953373 15.954496 15.954243 2.453989 2.622321 2.563446 2.697140 2.759922 2.854579 1.773869 1.935652 1.972734 1.848968 1.873615 1.807071 1.819527 1.810820 1.275292 2.470585 2.496164 1.609520 1.595829 2.435437 2.422419 2.394510 2.399002 2.129960 2.071470 2.243345 2.450988 2.520907 2.463144 2.166600 2.420848 2.214769 2.218686 2.183714 2.248036 1.911882 1.830445 2.515026 2.267973 3.193677 1.836688 2.073351 2.584891 3.080319 1.244777 1.434405 1.518095 2.022127 2.336806 1.356993 1.333522 2.806035 2.863827 1.610119 2.013286 1.348458 1.365790 2.797961 2.107657 2.570441 2.897916 2.987162 2.533322 2.812986 1.568970 2.368490 2.345484 3.362319 2.629634 2.201725 2.251846 2.284919 2.620786 2.619675 2.229065 2.711866 2.464880 2.651000 2.313479 2.659187 2.598522 2.568232 2.360345 2.702974 2.519824 2.862532 2.625344 2.793330 2.957391 2.957610 2.797906 2.746924 2.816534 2.806812 5.012055 5.107676 5.118706 5.127153 5.213719 5.192242 57.427682 57.414582 57.411705 57.387417 57.387567 57.382098 105.848956 105.845169 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0.02393 0.09350 -0.00003 -0.03778 0.01837 -0.00036 -0.00020 -0.02791 0.02353 -0.04461 0.13337 0.00052 -0.00031 0.00004 -0.01535 -0.01222 -0.00566 -0.00011 -0.02006 0.00008 0.00001 -0.00009 -0.00028 -0.13274 0.16902 0.00148 0.09679 0.01343 -0.07931 0.01842 0.02465 -0.01403 -0.00010 0.06008 -0.01812 0.04697 0.03554 0.00034 0.00054 0.03500 -0.02946 -0.04778 -0.01478 -0.00078 -0.00051 -0.04641 0.04397 0.08213 -0.18070 -0.01334 -0.07276 -0.01497 -0.00897 0.07786 0.05079 -0.05609 0.00225 -0.26037 -0.14565 -0.01942 -0.00007 0.00102 -0.02941 0.07167 0.39656 0.01544 -0.22400 0.00130 0.31744 -0.43045 0.00556 -0.23367 0.01310 -0.42137 -0.56493 0.48492 0.15795 -0.00140 0.31311 0.50741 -0.23181 0.27006 -0.18316 -0.06672 0.23704 -0.38029 0.36044 -0.29343 -0.00019 -0.00335 0.00767 0.01179 0.00015 0.00237 -0.01167 -0.02835 -0.00351 -0.00005 0.01240 -0.00589 -0.00041 0.00035 0.00009 0.00017 0.00004 0.00004 -0.00046 0.00059 0.00023 -0.00002 0.00131 0.00047 0.00998 -0.00736 -0.00537 0.00637 -0.00346 0.00313 -0.01486 -0.02556 0.02086 0.05688 0.03870 -0.06781 0.01837 0.06083 -0.00004 -0.01640 -0.01614 0.00015 -0.00014 -0.01142 0.01055 0.01387 0.08762 0.00043 -0.00034 0.00001 -0.00802 -0.00207 -0.00958 -0.00034 -0.04729 0.00007 -0.00008 -0.00053 -0.00112 -0.65836 1.03940 0.00934 0.76426 0.21296 -0.68570 0.28964 -0.07786 -0.20583 0.00048 0.10860 -0.25429 0.48428 -0.38213 -0.00115 0.00205 0.25803 0.15965 -0.21893 0.08160 0.00092 -0.00078 0.09882 0.13354 0.33965 -0.08703 -0.13903 -0.30151 0.02780 -0.03585 0.29406 0.11211 -0.11038 -0.00183 0.12672 0.17396 0.22445 0.00276 -0.01165 0.48604 0.05021 -0.43953 -0.05498 0.75252 -0.00595 -0.83497 1.08754 0.12226 0.81768 -0.01049 0.33753 -0.66731 -1.24905 -0.21208 -0.02729 -0.77952 0.13016 -0.21607 -0.42711 0.07546 0.03944 -0.33999 0.07427 -0.13888 0.34873 -0.02960 -0.02798 -0.02053 -0.04614 -0.02601 -0.01748 -0.00892 -0.00477 0.00387 -0.01518 -0.00913 0.00205 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S 1.13228 0.85948 0.94533 0.90309 1.11721 1.06027 1.28259 0.35427 0.27527 0.50513 1.13233 0.85937 0.95720 0.89525 0.99129 1.19570 1.26117 0.18893 0.37559 0.48093 1.13261 0.85905 0.98280 0.88359 1.32673 1.05399 0.95879 0.43626 0.20923 0.34722 1.13263 0.85900 0.99058 0.86842 1.36506 1.05998 0.90992 0.40766 0.19087 0.31520 1.13264 0.85897 0.99345 0.86506 1.15305 1.29426 0.88450 0.23737 0.34574 0.30211 1.13264 0.85898 0.99324 0.86560 1.15192 1.29760 0.88308 0.23955 0.34612 0.30219 1.17437 0.81394 0.77250 0.33691 0.81747 0.91292 0.82686 -0.00127 -0.05498 0.22687 1.17443 0.81389 0.77824 0.34710 0.83124 0.91005 0.79426 0.00253 0.00079 0.19773 1.17452 0.81382 0.78749 0.36144 0.92606 0.85943 0.72327 0.09383 0.04444 0.18538 1.17455 0.81382 0.78849 0.37703 0.90927 0.86588 0.72158 0.11556 0.03790 0.17922 1.17462 0.81375 0.79307 0.41025 0.87666 0.90479 0.68981 0.06894 0.09625 0.16986 1.17465 0.81374 0.79379 0.43314 0.87816 0.89879 0.68222 0.04786 0.09720 0.17011 0.45137 0.13965 0.46452 0.12766 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C C C H H -0.434911 -0.337764 -0.190270 -0.099313 -0.067159 -0.070918 0.174406 0.149751 0.030326 0.016702 0.002004 0.010340 0.408984 0.407822 0.00000 2.25198982e+00 8.49249996e-01 -6.35140293e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7240 2.1586 -0.0161 6.1175 -69.0108 -84.9484 -63.0468 4.9079 0.0127 -0.0183 3.3246 -12.6131 9.2885 4.9079 0.0127 -0.0183 57.5497 18.0902 0.0048 16.4903 5.8593 -0.0292 -6.4306 -1.3412 -0.0934 -0.0254 -1059.5067 -1228.3869 -56.1173 -4.9010 0.2249 57.8753 -0.1930 0.0304 -0.0714 -371.1437 -185.4934 -178.0667 -0.0947 -0.0353 -1.3194 0 -680.327994 7.508E-9 5.851E-4 2.4717317,-9.3775154,6.9057838,3.6488907,0.0094722,-0.0135688 C01 [X(C6H2O6)] 2.2519898 0.84925 -0.0063514 @ -0.000241930 0.000456065 -0.000023096 0.000244502 -0.000545521 0.000064007 0.000009670 -0.001460995 -0.000453716 0.000100989 0.000171677 -0.000266322 -0.000251487 0.000296937 0.000139271 -0.000270357 -0.000165409 -0.000059276 0.000402893 -0.000789020 -0.000354725 -0.000425670 0.001278632 -0.000314357 0.000523090 0.002049148 0.001092705 -0.000110221 -0.000712961 0.000612986 -0.000237064 -0.000976824 -0.000639130 0.000007386 0.000350790 0.000094954 0.000252309 -0.000034729 0.000102748 -0.000004111 0.000082209 0.000003953 168.06059999999997 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000067050 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28702.inp" -scrdir="/scratch/" chk=000067050-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 000067050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 16 16 12 12 12 12 12 12 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.002043 0.000575 0.008332 0.002861 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.460292e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 664.6349853461 124 296 124 43 43 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 0 168.06059999999997 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; 0.000000 2.734575 0.000000 2.696819 4.758773 0.000000 4.775120 2.780853 5.567639 0.000000 4.843787 5.618538 2.888329 4.885950 0.000000 5.557651 4.852297 4.886533 2.821584 2.824659 0.000000 1.380356 2.405925 2.354992 3.665768 3.709840 4.177452 0.000000 2.368407 1.366734 3.662245 2.406787 4.251869 3.727139 1.394414 0.000000 2.423807 3.783862 1.274834 4.298920 2.425839 3.776128 1.464113 2.546564 0.000000 3.754052 2.428173 4.312125 1.256547 3.838123 2.432649 2.518848 1.484410 3.042467 0.000000 3.805936 4.368711 2.470681 3.844812 1.249861 2.437467 2.558943 3.002020 1.523658 2.698833 0.000000 4.309287 3.825483 3.832938 2.448400 2.448870 1.248504 2.929019 2.586776 2.636833 1.554938 1.560779 0.000000 1.004356 3.727134 2.147617 5.576319 4.744400 5.959358 1.943809 3.201338 2.380933 4.460689 3.896584 4.727870 0.000000 2.244012 0.997324 4.681598 3.768889 6.039996 5.658952 2.460142 1.958915 3.923993 3.288049 4.810696 4.544720 3.237988 0.000000 C6H2O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:7,8,9,10,11,12,1,2,3,4,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,10.1,11.1,12.1/rA:14OOO1O1O1O1C3C3C3C3C3C3HH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10s11;s1;s2;/rC:;;;;;;;;;;;;;; 1.1008902 1.0725950 0.5432798 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= 2926 NPrTT= 15834 LenC2= 2718 LenP2D= 9971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.58D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 120 120 120 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -679.978613748736 -679.896942493293 0.081671255444 -679.912597458788 -0.015654965495 -678.325649948871 1.586947509917 -680.152983313983 -1.827333365112 -679.903790867562 0.249192446421 -680.289685793045 -0.385894925483 -680.310235372115 -0.020549579070 -680.324746979975 -0.014511607861 -680.327594161230 -0.002847181254 -680.327929040308 -0.000334879079 -680.327968315626 -0.000039275318 -680.327970347135 -0.000002031509 -680.327972053066 -0.000001705931 -680.327997391974 -0.000025338908 -680.327997390287 0.000000001687 -680.327997392213 -0.000000001925 -680.327997472226 -0.000000080014 -680.327997479689 -0.000000007462 -680.327997485339 -0.000000005651 -680.327997485428 -0.000000000088 -680.327997485444 -0.000000000016 -680.327997485465 -0.000000000021 -680.327997485 23 6.775654193803e+02 -2.925877212519e+03 9.033488103070e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078019. IVT= 66394 IEndB= 66394 NGot= 939524096 MDV= 909422578 LenX= 909422578 LenY= 909406761 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= 7750 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= 939523828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31051406. 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= 7750 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= 7.74D-15 2.22D-09 XBig12= 1.34D+03 2.68D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.74D-15 2.22D-09 XBig12= 4.28D+02 4.04D+00. 42 vectors produced by pass 2 Test12= 7.74D-15 2.22D-09 XBig12= 1.26D+00 1.92D-01. 42 vectors produced by pass 3 Test12= 7.74D-15 2.22D-09 XBig12= 2.92D-03 9.50D-03. 41 vectors produced by pass 4 Test12= 7.74D-15 2.22D-09 XBig12= 6.50D-07 1.31D-04. 18 vectors produced by pass 5 Test12= 7.74D-15 2.22D-09 XBig12= 9.68D-11 1.49D-06. 2 vectors produced by pass 6 Test12= 7.74D-15 2.22D-09 XBig12= 3.30D-14 2.30D-08. 1 vectors produced by pass 7 Test12= 7.74D-15 2.22D-09 XBig12= 1.56D-16 2.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 230 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.925 -1.482 133.104 -0.003 0.001 32.295 322.163 -7.864 521.573 0.023 0.035 47.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT379S 2017-05-30T12:12:33.000+02:00 -18.87339 -18.87269 -18.82828 -18.82715 -18.82550 -18.81524 -10.05597 -10.05443 -10.05150 -10.05021 -10.04896 -10.04775 -1.07344 -1.04981 -1.03526 -1.01706 -1.00368 -0.99532 -0.81100 -0.70691 -0.69487 -0.62490 -0.59941 -0.56194 -0.54616 -0.51394 -0.47808 -0.43763 -0.43357 -0.43144 -0.42624 -0.41886 -0.41762 -0.39571 -0.38071 -0.37894 -0.37069 -0.35515 -0.29640 -0.28766 -0.26992 -0.26710 -0.23775 -0.19755 -0.18921 -0.07130 -0.06631 -0.03331 0.02759 0.04011 0.05882 0.10129 0.10843 0.11371 0.14086 0.15130 0.19240 0.21485 0.22351 0.24044 0.25524 0.27353 0.27748 0.28468 0.30349 0.32409 0.32661 0.33946 0.34433 0.38755 0.39735 0.42536 0.43401 0.43979 0.44389 0.45898 0.47780 0.47976 0.48010 0.50889 0.54579 0.55352 0.61885 0.64890 0.66003 0.66376 0.67176 0.70907 0.72674 0.73206 0.74328 0.75449 0.76830 0.79695 0.82512 0.84881 0.87379 0.88986 0.93544 0.96870 1.00602 1.01674 1.02881 1.04095 1.06480 1.16235 1.51763 1.59699 1.62023 1.66876 1.72745 1.73083 22.13005 22.46139 22.48092 22.51514 22.52673 22.62550 41.41111 41.44514 41.46118 41.47386 41.50364 41.51604 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O O O C C C C C C H H -0.434916 -0.337760 -0.190283 -0.099302 -0.067129 -0.070914 0.174380 0.149764 0.030414 0.016666 0.001866 0.010408 0.408983 0.407823 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.025932 0.070063 -0.190283 -0.099302 -0.067129 -0.070914 0.174380 0.149764 0.030414 0.016666 0.001866 0.010408 0.00000 2.37845546e+00 -3.68691722e-01 6.35097961e-03 1.20924764e+02 -1.48194720e+00 1.33104366e+02 -2.63382082e-03 8.18624970e-04 3.22945138e+01 -12.9954 -4.8614 -4.5123 -0.0004 0.0004 0.0006 8.6252 60.9814 116.3049 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 -12.5264 60.9545 116.3000 214.0697 260.7058 282.0089 323.6922 333.7405 345.0652 388.1036 399.1827 404.8657 421.0751 497.6606 578.9670 613.8823 615.3251 653.5320 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