Gaussian 09 GINC-KIMIK2032 CBGUSER 000220010 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 80.0416 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24923.inp" -scrdir="/scratch/" chk=000220010.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000220010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 3 15 4 16 4 5 7 6 8 9 10 11 12 13 14 1.4417 0.9749 1.4336 0.9759 1.5564 1.5199 1.1106 1.5237 1.1154 1.1001 1.0989 1.0953 1.0998 1.0942 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 9 9 10 4 4 4 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 4 5 7 5 7 7 3 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 110.7931 111.3965 108.5074 104.5344 108.7879 111.7403 111.0838 111.8893 108.7129 110.5599 102.2394 112.4946 110.6519 111.6773 110.6149 111.1357 111.6421 107.7909 106.7183 108.7597 110.1895 113.0178 111.4618 107.0573 106.7778 108.0461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 15 15 15 16 16 16 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 2 2 2 3 3 3 8 8 8 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 5 7 3 6 8 2 6 8 2 6 8 2 6 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 70.784 -169.8558 -50.1852 70.4383 -53.5125 -172.528 173.6883 -63.5196 62.1655 58.955 -178.2529 -52.5677 -66.7702 56.0219 -178.293 -40.8556 -160.5527 77.8241 76.3004 -43.3967 -165.0199 -158.4189 81.8841 -39.7391 -48.1924 71.5294 -166.5543 -169.9407 -50.2189 71.6974 64.9327 -175.3455 -53.4292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 84 100 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= 1596 NPrTT= 7906 LenC2= 1580 LenP2D= 6019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.69D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 84 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00365 0.00443 0.00874 0.01230 0.04165 0.04862 0.05186 0.05363 0.05497 0.05691 0.05804 0.05872 0.07398 0.07726 0.14556 0.15523 0.16000 0.16004 0.16019 0.16108 0.16245 0.16906 0.17718 0.17747 0.19873 0.20950 0.27705 0.30232 0.30679 0.32133 0.32546 0.33675 0.33757 0.33892 0.34020 0.34219 0.34481 0.39525 0.42092 0.52314 0.53796 RFO step: Lambda=-2.88302677D-07. 1 2 3 0.00151808 0.00000336 0.00000000 0.00000329 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.79402 1.87220 2.79923 1.87542 2.93927 2.88994 2.11144 2.90646 2.08626 2.08731 2.08510 2.08453 2.08524 2.09679 2.08797 1.90878 1.89234 1.94254 1.84967 1.91640 1.95813 1.87654 1.92093 1.90786 1.93791 1.80609 1.97900 1.90482 1.92006 1.91127 1.92167 1.93405 1.89822 1.88822 1.90976 1.91339 1.94554 1.94474 1.88431 1.87897 1.89468 1.19225 -2.95760 -0.88349 1.19357 -1.00263 -3.06183 -3.06624 -0.89388 1.25301 1.14762 -2.96321 -0.81632 -0.96682 1.20555 -2.93076 -0.93366 -3.01998 1.14798 1.18971 -0.89661 -3.01184 -3.00478 1.19209 -0.92314 -0.85772 1.22762 -2.93590 -3.01371 -0.92838 1.19129 1.13101 -3.06684 -0.94718 -0.00017 0.00005 -0.00024 0.00006 0.00005 0.00002 0.00005 0.00008 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00004 -0.00007 -0.00005 -0.00001 -0.00002 0.00001 0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00005 0.00006 0.00003 -0.00005 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00033 -0.00009 -0.00026 -0.00011 0.00008 -0.00009 0.00005 0.00000 0.00001 0.00005 0.00001 0.00009 0.00005 0.00003 0.00013 0.00048 0.00030 -0.00015 0.00012 0.00018 0.00007 0.00000 -0.00022 0.00044 -0.00011 0.00042 -0.00030 -0.00047 0.00008 0.00017 0.00038 -0.00023 -0.00030 -0.00010 0.00007 0.00012 0.00015 0.00028 -0.00003 -0.00046 -0.00010 -0.00258 -0.00251 -0.00260 -0.00056 -0.00042 -0.00070 -0.00141 -0.00143 -0.00188 -0.00151 -0.00153 -0.00198 -0.00128 -0.00130 -0.00175 -0.00063 -0.00060 -0.00079 -0.00069 -0.00066 -0.00085 -0.00080 -0.00077 -0.00096 0.00045 0.00059 0.00077 0.00018 0.00032 0.00049 0.00094 0.00109 0.00126 -0.00041 0.00008 -0.00044 0.00009 0.00025 0.00007 0.00011 0.00023 -0.00005 0.00001 -0.00007 -0.00005 0.00001 -0.00004 0.00006 -0.00043 -0.00026 0.00024 -0.00029 -0.00016 0.00016 0.00010 -0.00005 0.00021 -0.00005 -0.00011 0.00017 -0.00004 -0.00019 0.00017 -0.00031 0.00005 0.00006 0.00003 0.00002 -0.00013 -0.00028 0.00044 0.00014 -0.00031 0.00013 -0.00315 -0.00301 -0.00332 -0.00136 -0.00168 -0.00137 0.00083 0.00104 0.00088 0.00093 0.00114 0.00098 0.00083 0.00104 0.00088 -0.00131 -0.00130 -0.00115 -0.00112 -0.00111 -0.00095 -0.00093 -0.00091 -0.00076 0.00180 0.00171 0.00199 0.00144 0.00135 0.00164 0.00152 0.00143 0.00172 -0.00073 -0.00001 -0.00070 -0.00002 0.00033 -0.00002 0.00017 0.00023 -0.00004 0.00006 -0.00007 0.00004 0.00006 -0.00001 0.00018 0.00004 0.00004 0.00009 -0.00017 0.00002 0.00022 0.00010 -0.00027 0.00065 -0.00016 0.00031 -0.00014 -0.00051 -0.00011 0.00034 0.00007 -0.00019 -0.00024 -0.00008 0.00009 -0.00001 -0.00013 0.00072 0.00011 -0.00077 0.00003 -0.00573 -0.00552 -0.00592 -0.00192 -0.00210 -0.00207 -0.00057 -0.00039 -0.00101 -0.00057 -0.00039 -0.00100 -0.00044 -0.00026 -0.00087 -0.00194 -0.00190 -0.00194 -0.00181 -0.00177 -0.00181 -0.00172 -0.00168 -0.00172 0.00225 0.00230 0.00276 0.00162 0.00168 0.00213 0.00247 0.00252 0.00298 2.79329 1.87219 2.79853 1.87541 2.93960 2.88993 2.11160 2.90669 2.08622 2.08738 2.08503 2.08457 2.08530 2.09678 2.08816 1.90882 1.89238 1.94263 1.84951 1.91642 1.95835 1.87664 1.92067 1.90851 1.93775 1.80640 1.97887 1.90431 1.91995 1.91161 1.92174 1.93386 1.89798 1.88815 1.90984 1.91338 1.94542 1.94546 1.88442 1.87820 1.89472 1.18651 -2.96312 -0.88941 1.19165 -1.00473 -3.06389 -3.06681 -0.89426 1.25200 1.14704 -2.96359 -0.81733 -0.96726 1.20529 -2.93163 -0.93560 -3.02188 1.14605 1.18790 -0.89838 -3.01364 -3.00650 1.19040 -0.92486 -0.85547 1.22992 -2.93314 -3.01209 -0.92670 1.19342 1.13348 -3.06432 -0.94420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000043 0.005880 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.444874e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 3 15 4 16 4 5 7 6 8 9 10 11 12 13 14 1.4785 0.9907 1.4813 0.9924 1.5554 1.5293 1.1173 1.538 1.104 1.1046 1.1034 1.1031 1.1035 1.1096 1.1049 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A26 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 9 9 10 4 4 4 12 12 13 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 15 16 4 5 7 5 7 7 3 6 8 6 8 8 9 10 11 10 11 11 12 13 14 13 14 14 109.3648 108.4233 111.2993 105.9785 109.8018 112.1925 107.5181 110.0613 109.3125 111.0339 103.4812 113.3886 109.1383 110.0115 109.5078 110.1036 110.8127 108.7598 108.1873 109.421 109.6292 111.4714 111.4254 107.9629 107.657 108.5574 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 15 15 15 16 16 16 1 1 1 5 5 5 7 7 7 1 1 1 4 4 4 7 7 7 2 2 2 3 3 3 8 8 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 5 7 3 6 8 2 6 8 2 6 8 2 6 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 68.3107 -169.4581 -50.6201 68.3864 -57.4464 -175.4297 -175.6826 -51.2154 71.7921 65.7536 -169.7792 -46.7718 -55.3946 69.0727 -167.9199 -53.4946 -173.0321 65.7746 68.1652 -51.3722 -172.5656 -172.161 68.3015 -52.8918 -49.1435 70.3374 -168.2147 -172.673 -53.1921 68.2558 64.802 -175.7171 -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|-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 80.0416 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.677483 0.000000 1.441736 2.430931 0.000000 2.434258 1.433621 1.556416 0.000000 2.342782 2.917646 1.519918 2.546573 0.000000 2.979808 2.431326 2.561036 1.523736 3.905275 0.000000 2.084083 2.764787 1.110596 2.213478 2.191394 2.805560 0.000000 2.724314 1.994360 2.211608 1.115432 2.757790 2.195808 3.137646 0.000000 2.445979 3.501804 2.167448 2.934998 1.100113 4.297021 3.079622 2.727612 0.000000 3.299259 2.487278 2.173067 2.683384 1.098897 4.147750 2.691497 2.870956 1.776675 0.000000 2.758504 3.821041 2.176674 3.496046 1.095335 4.720327 2.439444 3.821203 1.761613 1.783683 0.000000 4.012598 2.610086 3.507188 2.165203 4.703326 1.099814 3.770057 2.567886 5.048555 4.753371 5.600087 0.000000 3.279208 2.826076 2.777825 2.196102 4.219077 1.094187 2.571022 3.123475 4.815896 4.474196 4.850849 1.764318 0.000000 2.785172 3.377118 2.922341 2.178717 4.287259 1.096533 3.291225 2.513306 4.479631 4.740330 5.063148 1.763013 1.772848 0.000000 0.974948 4.020957 2.006763 2.707504 3.215776 2.716613 2.304832 3.140945 3.408901 4.100818 3.587072 3.780810 2.857631 2.317463 0.000000 4.029325 0.975869 2.709454 2.007081 3.344641 2.593028 2.636442 2.843069 4.129489 2.925657 4.060439 2.782103 2.596903 3.646480 4.243061 0.000000 4.5447212 2.9909491 1.9641736 -9.86945 -0.94598 -0.93281 -0.70223 -0.66645 -0.57726 -0.53926 -0.47418 -0.44413 -0.40755 -0.39803 -0.36566 -0.33607 -0.33160 -0.32163 -0.30960 -0.28036 -0.26937 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-0.00859 -0.00624 -0.00955 -0.01922 0.00016 0.00086 -0.00023 0.00064 -0.00012 0.00142 0.00562 0.00780 -0.02653 0.03178 -0.01580 -0.04911 -0.11923 -0.01214 -0.03432 0.03691 -0.01830 -0.03417 -0.01863 0.07842 -0.00459 -0.07364 -0.05911 -0.02411 0.03643 -0.70639 -0.83502 0.20813 0.58112 0.32269 -0.46772 -0.07865 -0.49181 0.37557 0.38475 -0.35126 0.21600 -0.31038 -0.29562 0.37255 0.28102 0.23222 -0.61478 -0.34061 -0.14019 -0.17443 0.20145 -0.44336 -0.05041 0.53324 0.28955 0.13407 -0.02189 0.07740 0.02269 0.12989 0.82994 -0.90575 0.32752 -0.77190 -1.03630 -1.17976 0.12294 0.49819 -0.22118 0.02030 0.71515 0.37324 0.05598 -0.37706 0.38808 -0.04361 -0.06563 -0.24970 -0.02055 -0.04803 -0.01293 -0.04163 -0.03030 -0.02184 0.00019 -0.00007 0.00005 -0.00024 -0.00018 0.00001 0.10707 -0.08314 -0.08166 -0.02197 -0.10693 0.11731 -0.01150 -0.15964 0.05106 0.02881 -0.07719 -0.02550 -0.03257 0.00704 0.02253 0.08209 -0.10900 0.02251 0.00694 0.08111 -0.09473 0.02509 -0.03792 0.02086 0.10711 0.00046 -0.04955 0.03498 -0.03892 0.01632 0.04561 0.00682 -0.01008 -0.04815 0.05709 -0.03464 0.09104 -0.01520 0.01526 0.04196 -0.07885 0.04085 0.04121 -0.01173 0.03858 -0.03482 0.20258 -0.39344 -0.21189 -0.26070 -0.21265 -0.10078 0.34700 0.14795 0.13337 -0.30433 -0.73814 0.85568 -0.07862 0.16046 -0.04461 -0.04638 -0.11423 -0.09759 -0.22490 -0.25195 -0.36234 -0.33327 0.01062 0.00228 0.00802 -0.00728 -0.01001 0.01555 0.00065 0.00033 0.00088 -0.00014 0.00030 -0.00014 0.00829 -0.01001 -0.02628 -0.00500 -0.05405 0.06204 -0.00959 -0.11383 0.03001 0.02851 -0.05921 -0.01017 -0.05798 0.00208 0.02096 0.09301 -0.07981 0.04386 0.04068 0.64735 -0.95228 0.11347 -0.68423 0.25411 0.54727 0.50281 0.03622 0.47542 -0.02886 -0.03335 0.46902 -0.33079 -0.19946 -0.00048 0.36532 -0.18152 0.21783 -0.07198 0.28420 0.10304 0.22995 0.46410 -0.18082 0.35021 -0.07689 0.18422 0.12401 0.09040 0.01123 -0.15731 0.12062 -0.28541 -1.91556 0.04700 -0.14791 0.09453 0.53636 -0.72240 -0.55148 0.28104 0.18262 0.04028 0.15129 0.06324 -0.22091 -0.13178 0.10650 0.46196 -0.02083 0.02731 0.01555 0.00166 -0.03261 -0.00445 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 C 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 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 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 C 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|15 H 1S|2S|16 H 1S|2S 1.13232 0.85950 0.94419 0.90560 1.22585 0.96592 1.26414 0.47461 0.19132 0.48221 1.13229 0.85955 0.94285 0.89505 1.29578 1.10721 1.06272 0.49727 0.37244 0.26205 1.17448 0.81411 0.75156 0.52001 0.87212 0.76587 0.90349 0.05355 0.03907 0.16006 1.17447 0.81412 0.75114 0.50385 0.86528 0.74600 0.93266 0.02628 0.04066 0.20914 1.17420 0.81430 0.72776 0.67551 0.90305 0.90601 0.92420 0.17590 0.17605 0.23196 1.17421 0.81432 0.72608 0.68464 0.91157 0.90704 0.91613 0.22819 0.19435 0.20670 0.51898 0.29453 0.51197 0.25767 0.50830 0.25598 0.50745 0.25613 0.51424 0.26449 0.50876 0.23679 0.51468 0.27548 0.51217 0.26256 0.49866 0.16486 0.49652 0.17680 -1.3632 -1.3702 -2.1984 2.9272 -41.4910 -38.2034 -35.3937 3.9574 0.9745 -0.5216 -3.1283 0.1593 2.9690 3.9574 0.9745 -0.5216 -7.0603 -14.0976 2.1914 2.3672 4.2120 -3.2989 -2.9256 3.1449 -4.3897 5.8837 -465.8515 -270.9399 -71.8470 -4.8512 -4.3199 -22.2471 -3.3350 -1.3334 -0.7570 -136.6333 -84.3155 -59.3699 -5.2431 1.0480 -9.3514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.789573 0.000000 1.478534 2.477380 0.000000 2.505194 1.481287 1.555394 0.000000 2.402011 3.035333 1.529293 2.560256 0.000000 2.959798 2.489012 2.585355 1.538030 3.931851 0.000000 2.133955 2.658896 1.117324 2.171150 2.181609 2.883553 0.000000 2.848096 2.043406 2.182660 1.104000 2.700887 2.178643 3.078229 0.000000 2.580181 3.545189 2.164937 2.867255 1.104559 4.210602 3.091180 2.576142 0.000000 3.373377 2.641882 2.171676 2.741328 1.103385 4.233566 2.573604 2.881746 1.794830 0.000000 2.702131 3.974111 2.180440 3.517953 1.103084 4.755990 2.483876 3.760903 1.788139 1.801015 0.000000 4.012151 2.658420 3.527458 2.173344 4.728190 1.103462 3.820715 2.542916 4.937474 4.851725 5.645663 0.000000 3.201199 2.854258 2.810643 2.201366 4.283015 1.109572 2.672235 3.109681 4.784303 4.575839 4.938724 1.789964 0.000000 2.734513 3.445413 2.925214 2.197246 4.252914 1.104907 3.400694 2.503525 4.333511 4.775478 5.009181 1.782716 1.797863 0.000000 0.990727 4.062727 2.034459 2.756626 3.271263 2.676104 2.347039 3.275321 3.537736 4.149956 3.552689 3.759165 2.701594 2.315974 0.000000 4.035598 0.992430 2.712198 2.026899 3.457785 2.645929 2.470936 2.875122 4.176386 3.080229 4.221601 2.865003 2.605128 3.697963 4.153092 0.000000 4.3686632 2.9137407 1.9045513 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= 80 80 80 80 80 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 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= 1596 NPrTT= 7906 LenC2= 1579 LenP2D= 6009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.94D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.266325806161 -308.310482328898 -0.044156522737 -308.455243507784 -0.144761178886 -308.462294647969 -0.007051140186 -308.463803845986 -0.001509198017 -308.463811296579 -0.000007450593 -308.463813552662 -0.000002256083 -308.463968808303 -0.000155255641 -308.463968864833 -0.000000056530 -308.463968886629 -0.000000021796 -308.463968899894 -0.000000013265 -308.463968900342 -0.000000000448 -308.463968900361 -0.000000000020 -308.463968900363 -0.000000000002 -308.463968900364 -0.000000000001 -308.463968900 15 3.072790514961e+02 -1.250657417107e+03 3.706927155566e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.36314301e-01 -5.39064276e-01 -8.64925667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.018044680 -0.013639271 0.010045342 -0.011748234 0.027999787 0.005704226 -0.002472472 0.003308822 0.012873874 0.007562713 -0.002522113 -0.001092322 0.002425638 0.009679477 -0.000866297 -0.005359992 -0.006070624 0.009212680 -0.005536167 0.005773013 -0.002936428 0.003951034 -0.006458424 -0.007092652 -0.002025799 -0.003217890 0.002934778 -0.001875565 0.002309960 -0.001520824 0.004167300 -0.000496167 -0.004200240 -0.002242223 0.001287375 0.002173609 0.002188917 0.000436732 -0.009747568 0.001322062 -0.005836166 0.002243454 -0.005922105 -0.011324306 -0.004934815 -0.002479785 -0.001230203 -0.012796818 0.027999787 0.007673654 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -308.469814774354 -308.469842744612 -0.000027970258 -308.469842514656 0.000000229955 -308.469842990208 -0.000000475551 -308.469842997665 -0.000000007457 -308.469842999852 -0.000000002187 -308.469842999877 -0.000000000025 -308.469842999885 -0.000000000009 -308.469842999888 -0.000000000003 -308.469843000 9 3.069763753683e+02 -1.243115271600e+03 3.670946729420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6192188. IVT= 38742 IEndB= 38742 NGot= 939524096 MDV= 934234935 LenX= 934234935 LenY= 934228094 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= 3240 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 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 -18.761723 -18.760017 -9.952946 -9.951887 -9.897555 -9.876984 -0.933050 -0.921477 -0.704616 -0.665337 -0.575364 -0.533216 -0.468878 -0.439123 -0.403480 -0.393480 -0.365422 -0.335319 -0.329195 -0.328371 -0.310136 -0.287409 -0.273900 -0.237520 -0.209224 0.031374 0.039044 0.097531 0.098497 0.119730 0.130561 0.135895 0.146410 0.161724 0.171508 0.187981 0.201544 0.209852 0.223892 0.230068 0.260580 0.289704 0.300939 0.313607 0.336277 0.353898 0.389208 0.399967 0.418399 0.450203 0.477792 0.511042 0.646380 0.662184 0.724891 0.771880 0.795767 0.831427 0.849722 0.903210 0.924401 0.963117 1.005546 1.008041 1.066315 1.089434 1.093241 1.114132 1.141555 1.176510 1.251979 1.335661 1.608662 1.675458 22.436558 22.575794 22.625269 22.642582 41.475693 41.499702 29.118893 29.118815 15.960947 15.960358 15.956296 15.955982 2.451807 2.595014 1.678655 1.407212 1.482537 1.507811 1.479748 1.472555 1.257749 1.142074 1.249411 1.348727 1.201377 1.371047 1.303819 1.807380 2.159732 2.228346 2.271896 1.727263 1.315324 1.051670 1.668266 1.095208 1.748162 1.291633 1.300024 1.287008 1.205574 1.157847 1.378629 1.300481 1.467720 1.415600 1.353474 1.605960 1.514278 1.564360 1.376175 1.960839 2.041610 2.067476 1.996957 2.498541 2.004989 1.697456 2.468550 2.518305 2.450341 2.669371 2.734036 2.878019 3.164277 2.928310 3.130711 2.924679 2.653831 2.886136 2.741597 2.583250 2.619546 2.614248 2.688297 2.608708 2.743737 2.883969 4.791244 4.816308 57.417208 57.405076 57.379438 57.381188 105.852920 105.849748 3.069763753683D+02 PT276.800S 2017-11-27T13:07:54.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C H H H H H H H H H H -0.445658 -0.427215 -0.054315 -0.063613 -0.708935 -0.763223 0.186491 0.230361 0.235718 0.236415 0.221271 0.254443 0.209836 0.225267 0.336484 0.326673 0.00000 -9.87698 -0.93305 -0.92148 -0.70462 -0.66534 -0.57536 -0.53322 -0.46888 -0.43912 -0.40348 -0.39348 -0.36542 -0.33532 -0.32919 -0.32837 -0.31014 -0.28741 -0.27390 -0.23752 -0.20922 0.03137 0.03904 0.09753 0.09850 0.11973 0.13056 0.13589 0.14641 0.16172 0.17151 0.18798 0.20154 0.20985 0.22389 0.23007 0.26058 0.28970 0.30094 0.31361 0.33628 0.35390 0.38921 0.39997 0.41840 0.45020 0.47779 0.51104 0.64638 0.66218 0.72489 0.77188 0.79577 0.83143 0.84972 0.90321 0.92440 0.96312 1.00555 1.00804 1.06632 1.08943 1.09324 1.11413 1.14156 1.17651 1.25198 1.33566 1.60866 1.67546 22.43656 22.57579 22.62527 22.64258 41.47569 41.49970 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 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-0.06854 0.04166 0.04222 0.62987 -0.88425 0.21284 -0.71068 0.44388 0.46916 0.23109 -0.09335 -0.58244 0.05298 0.01172 0.39514 -0.08911 -0.25251 0.21912 0.35060 -0.06528 0.14316 -0.08074 0.24195 0.12911 0.46302 -0.26636 -0.24977 0.43349 -0.13897 0.20409 0.05712 0.19592 0.08638 -0.15191 0.16989 -0.45281 1.80291 -0.18932 0.00928 0.13112 0.59173 -0.36776 0.78933 0.14340 0.04402 0.11373 0.15444 -0.11830 0.25663 -0.08047 0.08266 -0.40241 -0.01545 -0.02708 0.01783 0.00107 -0.03243 0.00040 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 C 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 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 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 C 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|15 H 1S|2S|16 H 1S|2S 1.13239 0.85945 0.94714 0.92098 1.20617 0.95668 1.26512 0.46590 0.21514 0.48241 1.13239 0.85946 0.94865 0.91353 1.28663 1.10405 1.03686 0.50359 0.39620 0.25388 1.17452 0.81411 0.74891 0.52915 0.86965 0.74094 0.91098 0.05388 0.03535 0.17207 1.17451 0.81411 0.74930 0.51440 0.85452 0.74643 0.92620 0.02503 0.04013 0.20958 1.17422 0.81431 0.72765 0.67978 0.89883 0.90152 0.91973 0.17319 0.17337 0.22356 1.17424 0.81435 0.72450 0.69315 0.90919 0.89670 0.91000 0.23320 0.18315 0.21047 0.51589 0.31164 0.51706 0.25621 0.50763 0.26714 0.50589 0.26371 0.51000 0.26502 0.50715 0.23893 0.50916 0.29035 0.50799 0.26352 0.49134 0.16939 0.49062 0.18582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C H H H H H H H H H H -0.451394 -0.435233 -0.049570 -0.054205 -0.686165 -0.748958 0.172463 0.226726 0.225234 0.230394 0.224978 0.253919 0.200493 0.228490 0.339267 0.323559 0.00000 -4.82123997e-01 -5.07221897e-01 -7.94591054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2254 -1.2892 -2.0196 2.6912 -42.0126 -39.1770 -34.7607 4.8273 1.0826 -0.0697 -3.3625 -0.5269 3.8894 4.8273 1.0826 -0.0697 -5.0233 -13.9269 3.6213 2.6890 3.7212 -1.8393 -3.3495 3.0187 -4.1223 5.2189 -474.1550 -285.2359 -72.7034 -0.6460 -4.1373 -15.5374 0.7141 1.4140 -2.0077 -143.8072 -85.2747 -59.4641 -5.8303 -0.4583 -9.9475 0 -308.469843 1.472E-9 7.519E-5 -2.4999117,-0.3917481,2.8916598,3.5889801,0.8048601,-0.0518253 C01 [X(C4H10O2)] -0.482124 -0.5072219 -0.7945911 @ 0.000045844 0.000180957 -0.000041347 0.000042295 -0.000193067 0.000163150 0.000023616 -0.000152280 0.000040364 -0.000093522 0.000312105 -0.000081326 0.000047857 -0.000000635 0.000013167 -0.000025041 -0.000024331 -0.000037943 0.000023352 0.000009913 -0.000055537 0.000033135 -0.000026985 -0.000002476 0.000009673 -0.000008600 0.000017043 -0.000008420 -0.000026177 0.000000035 -0.000002272 -0.000003029 -0.000003208 -0.000003714 -0.000011689 0.000032498 0.000026800 0.000015268 -0.000019235 -0.000048571 -0.000039924 0.000032724 -0.000088872 -0.000014851 -0.000005460 0.000017842 -0.000016675 -0.000052450 80.0416 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000220010 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 80.0416 0 1 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22724.inp" -scrdir="/scratch/" chk=000220010-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 000220010 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000274 0.000079 0.016614 0.004407 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.549772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 260.5743676024 80 184 80 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 3.789573 0.000000 1.478534 2.477380 0.000000 2.505195 1.481287 1.555395 0.000000 2.402012 3.035333 1.529293 2.560256 0.000000 2.959798 2.489012 2.585355 1.538031 3.931851 0.000000 2.133955 2.658896 1.117324 2.171150 2.181609 2.883553 0.000000 2.848096 2.043406 2.182660 1.103999 2.700886 2.178643 3.078228 0.000000 2.580181 3.545189 2.164937 2.867256 1.104559 4.210602 3.091180 2.576141 0.000000 3.373377 2.641882 2.171675 2.741328 1.103385 4.233567 2.573604 2.881746 1.794829 0.000000 2.702131 3.974111 2.180440 3.517953 1.103084 4.755990 2.483876 3.760902 1.788139 1.801015 0.000000 4.012151 2.658419 3.527459 2.173344 4.728190 1.103462 3.820715 2.542916 4.937474 4.851724 5.645663 0.000000 3.201200 2.854258 2.810644 2.201366 4.283016 1.109571 2.672235 3.109681 4.784304 4.575839 4.938724 1.789964 0.000000 2.734513 3.445413 2.925214 2.197246 4.252914 1.104907 3.400694 2.503525 4.333510 4.775478 5.009180 1.782716 1.797864 0.000000 0.990727 4.062727 2.034459 2.756627 3.271263 2.676104 2.347040 3.275321 3.537737 4.149956 3.552689 3.759165 2.701594 2.315974 0.000000 4.035598 0.992430 2.712198 2.026899 3.457785 2.645929 2.470936 2.875122 4.176386 3.080229 4.221601 2.865002 2.605128 3.697962 4.153093 0.000000 C4H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 80.0416 AuxInfo=1/0/N:5,6,3,4,1,2/E:(1,2)(3,4)(5,6)/rA:16OOCCCCHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s3;s4;s5;s5;s5;s6;s6;s6;s1;s2;/rC:;;;;;;;;;;;;;;;; 4.3686625 2.9137405 1.9045512 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= 1596 NPrTT= 7906 LenC2= 1579 LenP2D= 6009. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 80 RedAO= T EigKep= 4.94D-03 NBF= 80 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 80 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= 80 80 80 80 80 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -308.282289059246 -308.321325864346 -0.039036805100 -308.459485550638 -0.138159686292 -308.467805350514 -0.008319799876 -308.469779313140 -0.001973962626 -308.469786554979 -0.000007241839 -308.469788644749 -0.000002089770 -308.469845332325 -0.000056687576 -308.469845352584 -0.000000020260 -308.469845380069 -0.000000027485 -308.469845388678 -0.000000008609 -308.469845388810 -0.000000000132 -308.469845388817 -0.000000000007 -308.469845388815 0.000000000002 -308.469845389 14 3.069763833451e+02 -1.243115278916e+03 3.670946825800e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6192324. IVT= 38878 IEndB= 38878 NGot= 939524096 MDV= 934234799 LenX= 934234799 LenY= 934227958 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= 3240 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6184891. 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= 3240 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= 2.70D-15 1.96D-09 XBig12= 4.66D+01 1.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.70D-15 1.96D-09 XBig12= 2.73D+00 3.40D-01. 48 vectors produced by pass 2 Test12= 2.70D-15 1.96D-09 XBig12= 3.68D-03 9.35D-03. 48 vectors produced by pass 3 Test12= 2.70D-15 1.96D-09 XBig12= 4.22D-07 8.68D-05. 18 vectors produced by pass 4 Test12= 2.70D-15 1.96D-09 XBig12= 1.33D-11 6.97D-07. 3 vectors produced by pass 5 Test12= 2.70D-15 1.96D-09 XBig12= 8.32D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 213 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 51.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.390 -2.003 54.270 -2.012 -0.486 46.052 73.515 3.428 84.711 -4.817 -1.696 75.337 (Enter /mnt/data/applications/G09/g09/l716.exe) PT213.700S 2017-11-27T13:08:58.000+01:00 -18.76172 -18.76001 -9.95294 -9.95189 -9.89756 -9.87698 -0.93305 -0.92147 -0.70462 -0.66534 -0.57536 -0.53322 -0.46888 -0.43912 -0.40348 -0.39348 -0.36542 -0.33532 -0.32920 -0.32837 -0.31014 -0.28741 -0.27390 -0.23752 -0.20922 0.03138 0.03904 0.09753 0.09850 0.11972 0.13056 0.13589 0.14641 0.16172 0.17151 0.18798 0.20154 0.20985 0.22389 0.23007 0.26058 0.28970 0.30094 0.31360 0.33628 0.35389 0.38923 0.39998 0.41840 0.45020 0.47778 0.51104 0.64639 0.66218 0.72490 0.77188 0.79576 0.83143 0.84972 0.90321 0.92440 0.96312 1.00554 1.00804 1.06632 1.08943 1.09324 1.11413 1.14156 1.17651 1.25198 1.33566 1.60865 1.67545 22.43656 22.57579 22.62527 22.64258 41.47570 41.49970 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C H H H H H H H H H H -0.451386 -0.435226 -0.049526 -0.054171 -0.686248 -0.749049 0.172457 0.226724 0.225245 0.230416 0.224983 0.253931 0.200522 0.228503 0.339270 0.323554 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O C C C C -0.112116 -0.111672 0.122932 0.172553 -0.005604 -0.066093 0.00000 -5.29056573e-01 4.75275403e-01 7.84412052e-01 5.33904455e+01 -2.00309223e+00 5.42701526e+01 -2.01195209e+00 -4.86346422e-01 4.60521150e+01 -13.1771 -0.0010 -0.0005 0.0009 8.2165 16.7003 85.1559 208.6083 215.6405 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 85.1124 208.5655 215.6289 242.5000 292.0488 313.3709 356.1774 375.0772 413.0230 447.6039 517.2952 796.1253 860.0638 888.9979 976.4319 1026.8267 1029.0346 1078.7509 1100.1943 1166.6291 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