Gaussian 09 GINC-KIMIK2133 CBGUSER 000076146 EM64L-G09RevD.01 9-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 132.0731 0 1 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7411.inp" -scrdir="/scratch/" chk=000076146.chk nprocshared=8 mem=31GB #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 000076146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 5 6 6 7 8 8 9 10 10 10 4 10 5 7 5 6 8 7 11 9 9 12 13 14 15 16 1.3791 1.4146 1.2265 1.2261 1.4835 1.3357 1.4779 1.4777 1.085 1.4765 1.3341 1.0843 1.0842 1.0957 1.0941 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 1 1 5 2 2 4 4 4 7 3 3 6 5 5 9 7 7 8 1 1 1 14 14 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 6 4 8 8 7 11 11 6 9 9 9 12 12 8 13 13 14 15 16 15 16 16 110.8084 118.3575 120.7837 120.8588 121.6525 120.8925 117.455 121.5687 121.3034 117.1279 121.2708 121.2698 117.4593 121.4278 117.6539 120.9183 121.2304 117.7575 121.0121 111.4301 108.1402 111.307 107.8896 110.0449 107.8819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 4 4 4 1 1 6 6 1 1 5 5 2 2 4 4 4 4 11 11 3 3 6 6 5 5 12 12 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 9 5 6 14 15 16 2 8 2 8 7 11 7 11 9 12 9 12 3 9 3 9 8 13 8 13 7 13 7 13 89.9927 -90.0059 -60.308 -178.7229 62.9435 -0.0033 179.9994 179.9954 -0.002 -179.9915 -0.079 0.0099 179.9224 179.993 -0.0007 -0.0097 179.9966 -179.9938 -0.007 0.0903 -179.923 179.9821 -0.0124 -0.0047 -179.9992 0.0127 -179.993 -179.9938 0.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2521 LenP2D= 9372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.34D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00520 0.01029 0.01249 0.01789 0.02035 0.02117 0.02251 0.02561 0.04059 0.04501 0.10181 0.10588 0.15207 0.15867 0.16003 0.16228 0.16479 0.16922 0.20907 0.22698 0.24468 0.24537 0.24999 0.25171 0.31530 0.33171 0.33925 0.34152 0.34294 0.34392 0.35190 0.35430 0.35488 0.37233 0.39415 0.42135 0.54352 0.61697 0.62902 0.84092 0.93556 RFO step: Lambda=-1.03285980D-07. 1 2 3 0.00141757 0.00000676 0.00000000 0.00000337 0.00000229 0.00000229 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.60476 2.80230 2.40456 2.41646 2.85981 2.61166 2.80692 2.76647 2.06734 2.82831 2.57810 2.07008 2.07052 2.08138 2.07903 2.08131 2.16440 2.14689 2.03976 2.09654 2.13882 2.10254 2.04183 2.13200 2.09594 2.05524 2.13493 2.09272 2.05553 2.12896 2.00979 2.14444 2.11152 2.02972 2.14195 1.93859 1.80305 1.93846 1.93815 1.90622 1.93812 -0.00879 3.13362 -1.05279 -3.13183 1.07241 -0.00336 3.13843 3.13739 -0.00400 -3.13925 0.00047 0.00313 -3.14033 -3.13906 0.00161 0.00234 -3.14018 3.14009 -0.00052 0.00032 -3.14028 3.14134 0.00026 -0.00122 3.14089 0.00019 3.14123 -3.14040 0.00064 0.00007 0.00018 -0.00002 0.00005 0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00005 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 0.00066 0.00012 0.00010 0.00009 -0.00007 -0.00005 0.00002 -0.00001 -0.00012 0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00008 -0.00016 0.00015 -0.00010 -0.00005 0.00007 -0.00015 0.00008 -0.00004 0.00012 -0.00008 -0.00008 -0.00003 0.00012 -0.00002 -0.00005 0.00008 -0.00005 -0.00008 0.00012 -0.00016 -0.00027 -0.00027 0.00010 0.00040 0.00016 -0.00529 -0.00484 0.00335 0.00346 0.00356 0.00187 0.00211 0.00141 0.00164 -0.00160 -0.00121 -0.00116 -0.00077 -0.00100 -0.00049 -0.00124 -0.00073 0.00017 0.00020 -0.00022 -0.00019 0.00028 0.00026 0.00025 0.00023 0.00032 0.00034 -0.00023 -0.00021 0.00002 0.00010 -0.00009 0.00000 -0.00006 -0.00002 0.00001 0.00004 -0.00001 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00010 0.00002 0.00008 -0.00004 0.00009 -0.00005 -0.00004 0.00017 -0.00012 -0.00002 0.00004 -0.00002 -0.00001 0.00009 -0.00008 0.00004 0.00001 -0.00005 0.00005 -0.00003 -0.00012 0.00003 -0.00003 0.00010 -0.00050 0.00000 0.00048 0.00044 0.00040 0.00005 0.00036 -0.00046 -0.00015 -0.00051 -0.00042 -0.00003 0.00006 0.00062 0.00035 0.00032 0.00004 0.00017 0.00007 0.00008 -0.00002 0.00000 0.00004 0.00010 0.00014 -0.00029 -0.00034 0.00000 -0.00004 0.00021 0.00075 0.00003 0.00010 0.00003 -0.00009 -0.00004 0.00006 -0.00002 -0.00017 0.00004 -0.00002 -0.00001 -0.00005 0.00002 -0.00010 -0.00015 0.00005 -0.00008 0.00003 0.00004 -0.00006 0.00003 -0.00009 0.00029 -0.00020 -0.00010 0.00001 0.00009 -0.00004 0.00004 0.00000 -0.00001 -0.00006 0.00007 -0.00011 -0.00030 -0.00038 0.00013 0.00037 0.00025 -0.00579 -0.00484 0.00383 0.00390 0.00396 0.00192 0.00247 0.00094 0.00150 -0.00211 -0.00163 -0.00119 -0.00071 -0.00038 -0.00014 -0.00092 -0.00068 0.00034 0.00026 -0.00013 -0.00021 0.00027 0.00030 0.00035 0.00037 0.00003 0.00000 -0.00023 -0.00025 2.60497 2.80306 2.40459 2.41656 2.85984 2.61157 2.80687 2.76653 2.06732 2.82814 2.57814 2.07006 2.07051 2.08134 2.07905 2.08121 2.16425 2.14694 2.03968 2.09656 2.13886 2.10248 2.04185 2.13191 2.09623 2.05504 2.13483 2.09273 2.05562 2.12891 2.00983 2.14444 2.11151 2.02966 2.14202 1.93848 1.80275 1.93807 1.93828 1.90660 1.93837 -0.01458 3.12878 -1.04896 -3.12793 1.07638 -0.00144 3.14091 3.13834 -0.00250 -3.14136 -0.00115 0.00194 -3.14104 -3.13943 0.00146 0.00142 -3.14086 3.14043 -0.00025 0.00019 -3.14049 -3.14158 0.00056 -0.00088 3.14126 0.00022 3.14123 -3.14062 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000175 0.000028 0.007134 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.963931e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 5 6 6 7 8 8 9 10 10 10 4 10 5 7 5 6 8 7 11 9 9 12 13 14 15 16 1.3784 1.4829 1.2724 1.2787 1.5133 1.382 1.4854 1.464 1.094 1.4967 1.3643 1.0954 1.0957 1.1014 1.1002 1.1014 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A22 A23 A24 A25 4 1 1 5 2 2 4 4 4 7 3 3 6 5 5 9 7 7 8 1 1 1 14 14 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 5 6 6 4 8 8 7 11 11 6 9 9 9 12 12 8 13 13 14 15 16 15 16 16 124.0107 123.0075 116.8697 120.1228 122.5454 120.4666 116.988 122.1545 120.0885 117.7568 122.3228 119.904 117.7732 121.9802 115.1522 122.8676 120.9809 116.2943 122.7248 111.0729 103.3071 111.0654 111.0477 109.2186 111.046 -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 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 10 10 4 4 4 1 1 6 6 1 1 5 5 2 2 4 4 4 4 11 11 3 3 6 6 5 5 12 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 10 10 10 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 9 9 9 5 6 14 15 16 2 8 2 8 7 11 7 11 9 12 9 12 3 9 3 9 8 13 8 13 7 13 7 -0.5036 179.543 -60.3206 -179.4407 61.4448 -0.1924 179.8191 179.7595 -0.2291 -179.8658 0.0271 0.1795 -179.9277 -179.8546 0.0922 0.1342 -179.9191 179.9137 -0.0296 0.0185 -179.9248 -180.0147 0.0151 -0.07 179.9599 0.011 179.9791 -179.9316 -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|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.787277 0.000000 4.719493 5.322844 0.000000 1.379143 2.369463 3.562939 0.000000 2.458891 1.226461 4.096419 1.483452 0.000000 2.360476 3.564741 2.359689 1.335732 2.453064 0.000000 3.727983 4.096715 1.226131 2.456535 2.870288 1.477730 0.000000 3.785222 2.355772 3.557687 2.531093 1.477900 2.854731 2.450032 0.000000 4.241172 3.557832 2.358580 2.863034 2.453632 2.525067 1.476505 1.334136 0.000000 1.414587 3.353675 5.334687 2.299825 3.184497 3.105865 4.411117 4.461839 4.924390 0.000000 2.618011 4.474751 2.610212 2.113584 3.452454 1.084955 2.196116 3.937998 3.495572 3.228268 0.000000 4.651649 2.612479 4.459725 3.505236 2.201688 3.937877 3.444831 1.084304 2.107656 5.266726 5.021743 0.000000 5.324711 4.458451 2.619405 3.946070 3.448339 3.499568 2.201533 2.108552 1.084224 5.975333 4.378777 2.449880 0.000000 2.081859 2.900595 5.655656 2.590739 2.963987 3.556889 4.639372 4.197387 4.852754 1.095673 3.932231 4.839264 5.857049 0.000000 2.040094 4.063554 6.310273 3.234834 4.098211 4.045806 5.423117 5.458283 5.972321 1.094145 4.009761 6.221888 7.035157 1.770360 0.000000 2.080350 4.125239 4.930116 2.609394 3.690754 2.946166 4.194064 4.741477 4.933319 1.095650 2.830344 5.633830 5.928032 1.795519 1.770254 0.000000 2.2066909 1.1402310 0.7917080 -9.99668 -9.95485 -9.94687 -9.94592 -9.93875 -1.01771 -0.99989 -0.99473 -0.80371 -0.73739 -0.66797 -0.64214 -0.58972 -0.55685 -0.49219 -0.48105 -0.45415 -0.44405 -0.43396 -0.41318 -0.40454 -0.39153 -0.38496 -0.38104 -0.37199 -0.32467 -0.28789 -0.26827 -0.25477 -0.22952 -0.22910 -0.16623 -0.06520 -0.03889 0.04754 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0.01448 0.00866 -0.00671 0.02401 -0.00626 -0.00180 -0.00482 0.00079 0.00483 -0.00358 -0.00032 -0.00013 0.00001 0.00017 0.00028 -0.00110 0.00455 0.00045 -0.00001 -0.00030 -0.00070 0.00118 0.00827 0.00378 0.00751 0.00084 0.00503 0.00189 0.03119 0.00855 -0.05030 0.02012 0.00479 0.03556 0.10975 -0.00177 -0.00644 0.00306 -0.03743 -0.04715 0.09247 -0.00119 -0.05786 -0.14019 0.04980 0.11142 -0.00331 -0.00540 0.04560 -0.15101 0.01859 -0.02468 -1.19858 -0.20479 -0.06182 0.27420 1.09426 -1.03821 0.18041 -0.58548 -0.83598 -0.56582 0.60254 0.09148 0.10437 -0.07531 -0.14768 -0.18591 0.09467 -0.32376 -0.06588 0.09230 -0.14772 0.10797 0.06604 -0.20425 -0.21634 -0.03030 -0.34305 -0.27910 -0.01793 -0.05181 -0.26663 0.14000 -0.08389 -0.06388 0.20996 -0.23998 -0.22132 0.23122 0.09432 0.15454 0.21266 0.26286 -0.45814 0.74044 -1.06407 -0.30312 1.03155 -0.87573 -0.61848 -0.53482 -1.88098 0.03190 1.15883 -0.13415 -0.23660 -0.20534 -0.19734 -0.01038 0.01641 -0.08588 -0.00994 -0.01352 0.07153 -0.19936 -0.01559 -0.01929 -0.00852 0.00552 0.00892 -0.01619 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13223 0.85950 0.93863 0.89677 1.07002 1.30340 1.09658 0.22583 0.40611 0.31031 1.13251 0.85912 0.98128 0.84884 1.17987 1.26785 0.92847 0.27095 0.34459 0.32713 1.13251 0.85914 0.98007 0.84789 1.17048 1.27494 0.93337 0.27077 0.36435 0.33445 1.17444 0.81380 0.77777 0.30514 0.84583 0.91950 0.78362 -0.05207 -0.07242 0.19120 1.17450 0.81379 0.79565 0.33769 0.89965 0.91274 0.71406 0.06025 0.08541 0.16483 1.17436 0.81393 0.75734 0.55060 0.91437 0.96065 0.76294 0.10126 0.20122 0.22079 1.17452 0.81389 0.79725 0.31678 0.89331 0.91596 0.71333 0.05214 -0.00765 0.16073 1.17441 0.81396 0.76405 0.52529 0.91720 0.96419 0.73758 -0.03676 0.14481 0.21807 1.17443 0.81395 0.76519 0.53865 0.97177 0.91201 0.73131 0.11531 0.04853 0.21276 1.17428 0.81432 0.74769 0.67723 0.93641 0.96042 0.77449 0.18127 0.18150 0.09869 0.50945 0.20096 0.51296 0.21494 0.51357 0.21325 0.51693 0.24820 0.51614 0.23831 0.51842 0.26280 0.2047 -0.0310 -1.8717 1.8831 -64.8665 -56.1296 -56.9927 13.1458 -4.4017 -0.8815 -5.5369 3.2000 2.3369 13.1458 -4.4017 -0.8815 20.8362 -2.3107 6.0034 -6.4107 -7.4463 -9.8664 -2.3368 -1.6116 -1.9256 -5.8886 -1115.0954 -557.0576 -103.7582 82.9065 -11.7478 18.8988 7.0664 9.5429 0.9641 -293.8178 -195.3755 -115.1904 -3.8414 -0.3513 -14.0727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.949929 0.000000 4.756176 5.471976 0.000000 1.378382 2.445647 3.657630 0.000000 2.542206 1.272441 4.199884 1.513345 0.000000 2.351999 3.674832 2.404206 1.382032 2.509876 0.000000 3.721183 4.193753 1.278737 2.491327 2.921465 1.463952 0.000000 3.844666 2.396250 3.638041 2.556692 1.485357 2.883842 2.490663 0.000000 4.278658 3.635991 2.404895 2.900990 2.492793 2.534790 1.496680 1.364270 0.000000 1.482915 2.777459 6.139048 2.526978 3.032523 3.752940 5.014935 4.510896 5.280135 0.000000 2.569100 4.585266 2.659550 2.150068 3.510473 1.093988 2.198116 3.977067 3.519718 4.051900 0.000000 4.716093 2.598249 4.561865 3.526139 2.188472 3.976959 3.507529 1.095441 2.164099 5.142437 5.070724 0.000000 5.370671 4.553752 2.622591 3.994178 3.505044 3.505062 2.212104 2.162846 1.095670 6.367039 4.394321 2.551089 0.000000 2.141657 2.549392 6.440882 2.867234 3.027473 4.142868 5.272807 4.461697 5.355526 1.101420 4.565913 4.963821 6.407523 0.000000 2.039718 3.874808 6.783679 3.344245 4.083949 4.382851 5.759314 5.545235 6.209359 1.100174 4.427367 6.224329 7.304412 1.814910 0.000000 2.141533 2.550761 6.452896 2.874111 3.035500 4.151108 5.284387 4.473825 5.368905 1.101380 4.572193 4.975750 6.422051 1.795771 1.814860 0.000000 2.5577524 0.9955859 0.7199619 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2502 LenP2D= 9270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.92D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -495.151289603248 -495.203262744095 -0.051973140847 -495.281748336267 -0.078485592173 -494.941383818375 0.340364517892 -495.298302226504 -0.356918408129 -495.323192368015 -0.024890141511 -495.328839539343 -0.005647171328 -495.329534444964 -0.000694905621 -495.329562567245 -0.000028122282 -495.329564322003 -0.000001754758 -495.329586477213 -0.000022155210 -495.329586509892 -0.000000032679 -495.329586458700 0.000000051192 -495.329586629338 -0.000000170639 -495.329586655836 -0.000000026498 -495.329586656179 -0.000000000342 -495.329586656241 -0.000000000063 -495.329586656256 -0.000000000015 -495.329586656260 -0.000000000004 -495.329586656 19 4.939243045376e+02 -2.150593032960e+03 6.655215510810e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036189. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05281385e-02 -1.21934794e-02 -7.36368862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.003773185 -0.005386425 0.026962886 0.051611891 -0.034195394 0.000651568 -0.054589926 0.037214419 -0.002395735 0.007580379 -0.006192588 0.005284927 -0.032896440 0.013369639 -0.001471780 -0.023598114 0.013506139 -0.000259933 0.041029037 -0.023794282 0.003779498 0.014154104 -0.011480764 0.000401583 -0.019459245 0.006380385 -0.001781776 0.025817390 0.010351350 -0.022642632 -0.000616866 0.007158275 0.001244056 0.004099566 -0.007935822 -0.000238731 -0.008878541 0.000269950 -0.001015043 0.000691544 -0.005540736 -0.006017627 0.004089578 0.001261795 0.003042645 -0.005261172 0.005014059 -0.005543904 0.054589926 0.018141348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -495.351692284089 -495.351860240336 -0.000167956247 -495.351860039105 0.000000201231 -495.351858010756 0.000002028349 -495.351861148059 -0.000003137303 -495.351932956972 -0.000071808913 -495.351932899569 0.000000057403 -495.351933023229 -0.000000123661 -495.351933041125 -0.000000017896 -495.351933059349 -0.000000018223 -495.351933061447 -0.000000002099 -495.351933061655 -0.000000000208 -495.351933061677 -0.000000000021 -495.351933061680 -0.000000000003 -495.351933062 14 4.930983347370e+02 -2.129284850487e+03 6.554918079215e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034000. IVT= 57782 IEndB= 57782 NGot= 4160749568 MDV= 4140666831 LenX= 4140666831 LenY= 4140653846 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 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 -18.827149 -18.794781 -18.771091 -10.028323 -10.009252 -10.005251 -9.964138 -9.951168 -9.949772 -9.929469 -1.006316 -0.979382 -0.957452 -0.790732 -0.728873 -0.666744 -0.644769 -0.583035 -0.549805 -0.480057 -0.477372 -0.452851 -0.436410 -0.424482 -0.404562 -0.397252 -0.384786 -0.371532 -0.366852 -0.356701 -0.330417 -0.315776 -0.278361 -0.236880 -0.229190 -0.219424 -0.167602 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13231 0.85940 0.94499 0.89336 0.98158 1.18954 1.26207 0.15205 0.38824 0.44672 1.13257 0.85908 0.97983 0.87742 1.12848 1.27680 0.94474 0.27386 0.39212 0.33962 1.13259 0.85908 0.98213 0.87157 1.10484 1.29441 0.94139 0.27245 0.41737 0.33825 1.17452 0.81393 0.78081 0.32877 0.84470 0.86366 0.80325 -0.06395 -0.01838 0.17879 1.17461 0.81386 0.79545 0.36338 0.87926 0.89201 0.70796 0.03465 0.08518 0.16987 1.17433 0.81405 0.74979 0.56116 0.88593 0.94221 0.80443 0.10040 0.18435 0.22965 1.17458 0.81398 0.79297 0.33651 0.87229 0.89876 0.72121 0.04240 -0.01737 0.17145 1.17444 0.81402 0.76082 0.54402 0.89828 0.93767 0.76496 -0.02257 0.14459 0.21692 1.17450 0.81397 0.76711 0.56029 0.95154 0.90076 0.72245 0.10947 0.07610 0.19303 1.17439 0.81429 0.75429 0.68595 0.68433 0.97413 0.96275 0.07193 0.18247 0.19351 0.50419 0.21134 0.50753 0.22766 0.50795 0.22415 0.51016 0.24373 0.51316 0.25215 0.51012 0.24317 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C H H H H H H -0.250241 -0.204521 -0.214087 0.293898 0.083770 -0.446305 0.193232 -0.233168 -0.269232 -0.498035 0.284470 0.264812 0.267901 0.246116 0.234683 0.246709 0.00000 1.01760278e+00 -4.15837800e-01 -3.12921244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5865 -1.0570 -0.7954 2.9051 -61.4452 -57.3073 -58.4441 11.2459 3.1343 -2.2595 -2.3797 1.7582 0.6214 11.2459 3.1343 -2.2595 75.4679 -27.5131 24.1956 -2.9417 -13.7746 -4.7844 8.1089 -6.0540 8.8933 -3.0236 -1277.3918 -499.7220 -140.8073 75.7841 144.9261 -24.2698 -34.0967 111.8383 -44.4779 -295.4408 -236.8631 -117.6645 -42.9457 46.6634 -10.7556 0 -495.3519331 7.12E-9 5.228E-5 -1.7692151,1.3071955,0.4620196,8.3610742,2.3302594,-1.6799116 C01 [X(C7H6O3)] 1.0176028 -0.4158378 -0.3129212 @ -0.000120635 0.000107951 0.000002915 -0.000021571 0.000008312 -0.000002431 -0.000038982 0.000018666 0.000008451 -0.000109737 -0.000043578 0.000004917 0.000025907 -0.000031515 0.000053324 0.000090160 0.000032287 -0.000007562 0.000024541 -0.000088017 -0.000022630 0.000041686 -0.000014098 -0.000042067 -0.000016528 0.000043237 0.000019042 0.000207019 -0.000083722 -0.000073330 -0.000030823 -0.000015597 0.000024068 -0.000002653 0.000003128 0.000006766 0.000003151 0.000000484 -0.000001228 -0.000013937 0.000018379 0.000003984 -0.000013170 0.000022181 0.000011477 -0.000024428 0.000021903 0.000014306 132.0731 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000076146 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3134.inp" -scrdir="/scratch/" chk=000076146-Freq.chk nprocshared=8 mem=31GB #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 000076146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000230 0.000056 0.019129 0.006235 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.830923e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 485.3427517944 112 264 112 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 2.949929 0.000000 4.756176 5.471977 0.000000 1.378382 2.445647 3.657630 0.000000 2.542206 1.272441 4.199884 1.513346 0.000000 2.351998 3.674832 2.404207 1.382032 2.509876 0.000000 3.721183 4.193753 1.278737 2.491327 2.921465 1.463953 0.000000 3.844666 2.396251 3.638041 2.556692 1.485357 2.883843 2.490663 0.000000 4.278657 3.635991 2.404895 2.900989 2.492792 2.534790 1.496679 1.364270 0.000000 1.482915 2.777459 6.139049 2.526978 3.032524 3.752939 5.014935 4.510897 5.280135 0.000000 2.569100 4.585266 2.659551 2.150069 3.510473 1.093988 2.198116 3.977067 3.519718 4.051899 0.000000 4.716093 2.598250 4.561865 3.526139 2.188472 3.976960 3.507530 1.095441 2.164099 5.142437 5.070725 0.000000 5.370670 4.553752 2.622591 3.994178 3.505044 3.505062 2.212103 2.162846 1.095670 6.367039 4.394321 2.551089 0.000000 2.141657 2.549392 6.440882 2.867233 3.027474 4.142868 5.272807 4.461697 5.355526 1.101420 4.565912 4.963821 6.407523 0.000000 2.039718 3.874808 6.783679 3.344245 4.083949 4.382851 5.759314 5.545236 6.209359 1.100173 4.427367 6.224329 7.304412 1.814910 0.000000 2.141534 2.550761 6.452897 2.874111 3.035500 4.151108 5.284388 4.473825 5.368905 1.101381 4.572193 4.975750 6.422051 1.795771 1.814859 0.000000 C7H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,9,8,6,7,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1/rA:16OO1O1C3C3C3C3C3C3CHHHHHH/rB:;;s1;s2s4;s4;s3s6;s5;s7s8;s1;s6;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 2.5577521 0.9955859 0.7199619 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= 2628 NPrTT= 13758 LenC2= 2502 LenP2D= 9270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.92D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -495.158494103791 -495.112784870179 0.045709233612 -493.580626198177 1.532158672002 -495.147310909275 -1.566684711098 -495.336971274678 -0.189660365403 -495.334008164112 0.002963110566 -495.349198441880 -0.015190277768 -495.351798421587 -0.002599979707 -495.351887474032 -0.000089052444 -495.351902240792 -0.000014766761 -495.351903417649 -0.000001176856 -495.351933692930 -0.000030275281 -495.351818718048 0.000114974882 -495.351925535997 -0.000106817949 -495.351937793934 -0.000012257937 -495.351938055337 -0.000000261403 -495.351938073049 -0.000000017711 -495.351938076576 -0.000000003528 -495.351938076766 -0.000000000190 -495.351938076818 -0.000000000052 -495.351938076827 -0.000000000009 -495.351938077 21 4.930982518991e+02 -2.129284615633e+03 6.554916738631e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21034184. IVT= 57966 IEndB= 57966 NGot= 4160749568 MDV= 4140666647 LenX= 4140666647 LenY= 4140653662 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749292 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21025745. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.36D-15 1.96D-09 XBig12= 1.22D+03 2.68D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 5.75D+02 4.58D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 4.04D+00 2.77D-01. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 3.53D-03 8.45D-03. 40 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 8.20D-07 1.40D-04. 9 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 8.57D-11 1.31D-06. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 2.17D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.392 -14.474 83.658 0.062 0.024 38.055 495.363 -139.973 188.295 0.418 -0.056 55.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT264.200S Fri Jun 9 10:09:53 2017 -18.82715 -18.79477 -18.77109 -10.02832 -10.00926 -10.00525 -9.96414 -9.95117 -9.94978 -9.92948 -1.00632 -0.97938 -0.95745 -0.79074 -0.72887 -0.66675 -0.64477 -0.58304 -0.54981 -0.48006 -0.47737 -0.45286 -0.43641 -0.42448 -0.40456 -0.39725 -0.38478 -0.37153 -0.36685 -0.35670 -0.33042 -0.31578 -0.27836 -0.23688 -0.22919 -0.21942 -0.16760 -0.06253 -0.04216 0.01659 0.06857 0.07301 0.10388 0.12345 0.13348 0.13629 0.15179 0.16329 0.16573 0.18275 0.20195 0.20943 0.21136 0.24808 0.26557 0.27708 0.29334 0.30239 0.31004 0.31994 0.32392 0.33557 0.34782 0.37260 0.37850 0.38346 0.38704 0.39955 0.41142 0.46186 0.46615 0.47308 0.49387 0.50970 0.55360 0.57237 0.63409 0.67436 0.67911 0.74300 0.74326 0.74711 0.75795 0.80794 0.82520 0.83784 0.85450 0.89840 0.93569 0.97548 0.98406 1.02027 1.04935 1.06877 1.09836 1.12748 1.19552 1.29735 1.37486 1.62880 1.67981 1.75802 22.21287 22.48097 22.49491 22.51710 22.53186 22.64546 22.69990 41.50339 41.51258 41.55354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O C C C C C C C H H H H H H -0.250206 -0.204560 -0.214105 0.293824 0.083809 -0.446358 0.193351 -0.233171 -0.269286 -0.498003 0.284474 0.264829 0.267929 0.246097 0.234679 0.246698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.250206 -0.204560 -0.214105 0.293824 0.083809 -0.161885 0.193351 0.031658 -0.001357 0.229471 0.00000 -1.02166885e+00 5.12422091e-01 9.60140698e-03 1.44392252e+02 -1.44744719e+01 8.36580245e+01 6.17956847e-02 2.38048753e-02 3.80550515e+01 -10.9740 -7.6217 -0.0001 0.0005 0.0006 6.6174 46.1625 86.9523 164.5748 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.1179 86.9513 164.5742 213.5509 238.2172 271.7824 357.3923 369.6316 414.2824 417.7555 465.1483 604.8185 605.8653 646.0046 766.7312 775.0079 832.2790 847.0894 884.9551 953.1842 987.5724 1072.8448 1100.8423 1136.1785 1192.5444 1208.3926 1295.5932 1329.4988 1352.1401 1439.4813 1450.6812 1454.9681 1517.2737 1554.0658 1579.6884 1636.6809 3010.3772 3122.3018 3139.0839 3146.1017 3171.2646 3176.3091 3.4692 6.0836 3.8303 1.2248 4.3302 4.6043 4.9757 10.1890 7.5540 3.5322 8.4051 4.7519 2.7817 7.2958 2.9588 5.1365 2.0507 5.5416 1.6132 4.0052 1.2855 1.9449 1.2396 1.3254 1.7136 2.2046 2.9914 2.8495 2.2309 1.1799 1.0718 1.0522 10.2475 8.7665 8.0147 7.0731 1.0282 1.1051 1.1063 1.0868 1.0999 1.0937 0.0043 0.0271 0.0611 0.0329 0.1448 0.2004 0.3745 0.8202 0.7639 0.3632 1.0715 1.0242 0.6016 1.7939 1.0248 1.8177 0.8369 2.3429 0.7444 2.1440 0.7387 1.3189 0.8851 1.0081 1.4358 1.8967 2.9584 2.9675 2.4031 1.4405 1.3289 1.3124 13.8994 12.4742 11.7836 11.1631 5.4897 6.3478 6.4231 6.3378 6.5170 6.5010 12.2937 3.3450 5.3654 0.8137 2.0819 0.0030 1.8773 10.0411 18.1067 0.2599 1.6981 11.7416 7.7014 7.5345 0.0279 1.1429 7.7299 17.7882 79.3479 6.2418 0.0981 118.7167 0.0646 2.1253 28.0979 192.4670 29.7978 55.7332 8.1037 13.4036 33.2173 13.8879 7.0988 275.9085 223.2546 7.4307 33.2142 23.3175 26.8826 0.7208 7.1734 0.2954 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.31 0.00 0.00 0.14 0.00 0.00 -0.14 0.00 0.00 -0.20 -0.28 0.10 -0.43 0.00 0.00 -0.41 0.27 -0.10 -0.44 0.00 0.00 -0.25 0.00 0.00 0.32 0.00 0.00 0.29 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.24 0.00 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 0.03 0.00 0.00 -0.34 0.00 0.00 -0.34 0.11 -0.30 0.30 0.00 0.00 -0.14 -0.10 0.29 0.30 0.00 0.00 0.19 0.00 0.00 0.04 0.00 0.00 0.21 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 -0.36 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.43 0.00 0.00 0.11 0.00 0.00 0.09 0.02 0.38 -0.24 0.00 0.00 0.40 -0.03 -0.38 -0.24 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 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