Gaussian 09 GINC-KIMIK2065 CBGUSER 000196101 EM64L-G09RevD.01 31-Oct-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 175.01296099999996 0 1 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17894.inp" -scrdir="/scratch/" chk=000196101.chk nprocshared=4 mem=3GB #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 000196101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 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 R17 R18 1 1 1 1 2 3 3 4 5 6 8 8 8 9 9 9 10 10 2 5 6 7 8 11 16 11 17 18 9 10 11 10 12 13 14 15 1.6579 1.6529 1.632 1.4588 1.4067 1.3649 1.0005 1.2076 0.9892 1.0005 1.5257 1.5257 1.509 1.5117 1.0939 1.0931 1.0908 1.0923 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 5 5 6 1 11 1 1 2 2 2 9 10 8 8 10 10 12 8 8 9 9 14 3 3 4 1 1 1 1 1 1 2 3 5 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 5 6 7 6 7 7 8 16 17 18 9 10 11 11 11 12 13 12 13 13 14 15 14 15 15 4 8 8 98.5294 95.7269 122.7874 103.0648 114.3658 118.5375 116.7178 112.2299 117.7089 116.7586 120.1787 114.1155 113.2179 120.1417 119.2815 119.5916 118.7189 119.4002 120.0103 110.7387 119.5377 117.9377 120.21 119.5488 111.0068 121.4299 110.867 127.6891 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 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 5 6 7 2 6 7 2 5 7 1 1 1 16 16 2 2 11 11 2 2 11 11 2 2 9 9 10 10 12 12 13 13 1 1 1 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 5 5 5 6 6 6 8 8 8 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 10 8 8 8 17 17 17 18 18 18 9 10 11 4 8 12 13 12 13 14 15 14 15 3 4 3 4 3 4 14 15 14 15 -84.0634 171.7685 42.2953 156.6072 -105.4382 24.6138 24.4789 -75.6751 156.8588 65.1008 132.4596 -86.7245 -4.5292 176.732 -7.1885 -148.0383 142.6944 1.8447 137.9315 -2.1432 -0.3321 -140.4068 -10.1268 171.2331 -161.9636 19.3963 128.4856 -50.1545 -141.7161 2.0791 0.9239 144.719 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 88 108 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3371 LenP2D= 11562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.54D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00161 0.00299 0.00640 0.01212 0.01982 0.02170 0.02612 0.03012 0.03363 0.03452 0.03992 0.04018 0.04743 0.08858 0.09567 0.10370 0.10544 0.11684 0.13896 0.14370 0.15074 0.15859 0.16153 0.16782 0.17899 0.18758 0.21005 0.24777 0.25180 0.26440 0.26774 0.29965 0.31346 0.34272 0.34407 0.34552 0.34723 0.34916 0.38981 0.42100 0.44653 0.47613 0.48073 0.49657 0.50092 0.64547 0.77009 1.00786 RFO step: Lambda=-6.23542844D-07. 1 2 3 0.00126779 0.00000255 0.00000000 0.00000281 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 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 3.33998 3.21218 3.24109 2.98258 2.71373 2.69033 1.88086 2.35709 1.87471 1.89549 2.93280 2.91250 2.82011 2.87110 2.06480 2.06462 2.06484 2.06492 1.77867 1.76476 2.00587 1.73381 2.02051 2.10868 2.08736 1.88131 1.99007 1.91863 2.07649 1.99727 2.05138 2.03273 2.04889 2.00157 2.03227 2.07580 2.07340 2.02227 2.03147 1.99307 2.07130 2.06437 2.03207 2.10762 1.97832 2.19702 -2.71443 1.78590 -0.51512 -1.53699 0.27033 2.55652 -0.80613 -2.62491 1.43002 1.29926 2.46056 -1.31313 -0.01007 3.11009 -0.13867 -2.58017 2.47924 0.03774 2.44339 -0.00268 -0.06705 -2.51312 0.19920 -2.96512 -2.42644 0.69242 2.68996 -0.47436 -2.62664 0.00002 0.00498 2.63164 0.00000 -0.00020 0.00002 0.00018 -0.00005 -0.00010 0.00001 -0.00010 0.00004 -0.00010 0.00004 0.00006 -0.00009 0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00008 0.00002 -0.00004 -0.00002 -0.00004 -0.00017 0.00012 -0.00008 0.00021 0.00001 -0.00003 -0.00001 0.00000 0.00003 -0.00004 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00011 -0.00017 0.00006 -0.00006 -0.00004 -0.00006 0.00000 0.00007 -0.00003 -0.00005 -0.00008 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00009 0.00021 0.00038 -0.00007 0.00001 -0.00012 0.00003 -0.00003 0.00018 -0.00023 -0.00004 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00046 0.00000 -0.00020 -0.00073 0.00023 0.00021 -0.00022 0.00002 -0.00061 0.00026 0.00000 0.00007 -0.00007 -0.00001 0.00008 -0.00001 0.00001 -0.00010 0.00007 0.00001 0.00008 -0.00007 -0.00003 0.00001 0.00001 0.00007 -0.00011 0.00003 0.00106 0.00171 0.00157 0.00352 0.00343 0.00329 -0.00295 -0.00325 -0.00307 0.00088 0.00090 0.00105 -0.00054 -0.00069 0.00019 0.00017 0.00001 -0.00001 0.00011 0.00008 0.00002 -0.00002 0.00014 -0.00002 0.00031 0.00015 0.00029 0.00013 0.00014 0.00012 0.00012 0.00010 0.00015 -0.00069 -0.00047 0.00021 0.00003 -0.00015 -0.00005 0.00000 -0.00021 -0.00007 0.00030 0.00007 -0.00019 0.00024 -0.00001 0.00001 -0.00001 0.00001 -0.00019 0.00095 0.00041 -0.00019 -0.00057 -0.00033 -0.00016 0.00053 0.00007 0.00112 -0.00018 -0.00082 0.00078 -0.00025 -0.00011 -0.00049 0.00000 0.00004 -0.00007 0.00029 -0.00033 0.00010 -0.00001 -0.00018 0.00023 0.00029 -0.00022 -0.00006 -0.00227 -0.00227 -0.00288 0.00022 0.00112 0.00019 -0.00172 -0.00169 -0.00054 0.00085 0.00050 0.00023 0.00046 0.00066 -0.00116 -0.00102 -0.00024 -0.00010 -0.00032 -0.00041 -0.00038 -0.00048 0.00035 0.00057 -0.00027 -0.00005 -0.00017 0.00005 -0.00102 -0.00088 -0.00037 -0.00022 0.00006 -0.00048 -0.00009 0.00014 0.00004 -0.00027 -0.00002 -0.00003 -0.00003 -0.00030 0.00026 0.00008 -0.00019 0.00020 0.00000 -0.00001 -0.00002 0.00000 0.00028 0.00095 0.00020 -0.00091 -0.00034 -0.00012 -0.00038 0.00056 -0.00054 0.00138 -0.00019 -0.00074 0.00071 -0.00025 -0.00003 -0.00050 0.00001 -0.00005 0.00000 0.00031 -0.00025 0.00004 -0.00004 -0.00017 0.00023 0.00036 -0.00032 -0.00004 -0.00121 -0.00056 -0.00131 0.00374 0.00456 0.00348 -0.00467 -0.00494 -0.00361 0.00173 0.00140 0.00128 -0.00008 -0.00003 -0.00097 -0.00085 -0.00023 -0.00011 -0.00021 -0.00034 -0.00036 -0.00049 0.00050 0.00056 0.00004 0.00010 0.00012 0.00018 -0.00088 -0.00076 -0.00025 -0.00013 3.34003 3.21170 3.24100 2.98271 2.71377 2.69006 1.88083 2.35706 1.87468 1.89519 2.93306 2.91257 2.81992 2.87130 2.06480 2.06461 2.06482 2.06493 1.77894 1.76571 2.00607 1.73290 2.02018 2.10856 2.08698 1.88186 1.98953 1.92001 2.07631 1.99652 2.05209 2.03248 2.04886 2.00106 2.03228 2.07574 2.07341 2.02258 2.03122 1.99311 2.07126 2.06420 2.03230 2.10799 1.97800 2.19698 -2.71564 1.78534 -0.51643 -1.53326 0.27488 2.56000 -0.81080 -2.62985 1.42641 1.30099 2.46196 -1.31186 -0.01015 3.11006 -0.13964 -2.58102 2.47901 0.03763 2.44319 -0.00301 -0.06741 -2.51361 0.19970 -2.96457 -2.42640 0.69252 2.69008 -0.47418 -2.62752 -0.00074 0.00473 2.63151 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000062 0.005617 0.001268 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.416719e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 3 3 4 5 6 8 8 8 9 9 9 10 10 2 5 6 7 8 11 16 11 17 18 9 10 11 10 12 13 14 15 1.7674 1.6998 1.7151 1.5783 1.436 1.4237 0.9953 1.2473 0.9921 1.003 1.552 1.5412 1.4923 1.5193 1.0926 1.0925 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 2 2 2 5 5 6 1 11 1 1 2 2 2 9 10 8 8 10 10 12 8 8 9 9 14 3 3 4 1 1 1 1 1 1 2 3 5 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 5 6 7 6 7 7 8 16 17 18 9 10 11 11 11 12 13 12 13 13 14 15 14 15 15 4 8 8 101.91 101.1132 114.9278 99.3403 115.7668 120.8183 119.5969 107.7909 114.0224 109.9296 118.9742 114.435 117.5355 116.4671 117.3927 114.6812 116.4406 118.9345 118.7973 115.8676 116.3946 114.1948 118.6769 118.2796 116.4288 120.7579 113.3495 125.8798 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001 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 5 6 7 2 6 7 2 5 7 1 1 1 16 16 2 2 11 11 2 2 11 11 2 2 9 9 10 10 12 12 13 1 1 1 1 1 1 1 1 1 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 5 5 5 6 6 6 8 8 8 11 11 9 9 9 9 10 10 10 10 11 11 11 11 11 11 10 10 10 8 8 8 17 17 17 18 18 18 9 10 11 4 8 12 13 12 13 14 15 14 15 3 4 3 4 3 4 14 15 14 -155.5256 102.3246 -29.5144 -88.0632 15.4887 146.4781 -46.1877 -150.3964 81.9341 74.4422 140.9797 -75.237 -0.5769 178.1952 -7.9453 -147.8329 142.0502 2.1626 139.9962 -0.1534 -3.8414 -143.991 11.4134 -169.8889 -139.0247 39.673 154.1232 -27.1791 -150.4953 0.0012 0.2851 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 175.01296099999996 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.657903 0.000000 3.334679 2.559858 0.000000 4.429450 3.588429 2.245023 0.000000 1.652939 2.508734 4.715423 5.313525 0.000000 1.631954 2.439650 4.033363 5.644252 2.571972 0.000000 1.458836 2.737939 3.356394 4.263241 2.617266 2.658233 0.000000 2.612360 1.406678 2.367978 2.442062 3.202304 3.777858 3.208059 0.000000 3.287679 2.542527 3.767296 3.058827 3.155739 4.665632 3.783645 1.525743 0.000000 3.823528 2.461741 3.609022 3.164766 3.900356 4.831232 4.616107 1.525680 1.511718 0.000000 3.380446 2.435069 1.364875 1.207599 4.389157 4.485303 3.448370 1.509024 2.630073 2.618579 0.000000 3.133288 2.788922 4.526236 4.070609 2.469945 4.482216 3.744819 2.274364 1.093863 2.259506 3.543361 0.000000 4.043414 3.461605 4.120717 2.819348 3.962164 5.540713 4.198053 2.263937 1.093062 2.265612 2.830222 1.799474 0.000000 4.791517 3.364232 3.882345 3.028775 4.974752 5.783924 5.454440 2.271215 2.265956 1.090794 2.825470 3.155056 2.607323 0.000000 4.016023 2.631890 4.274324 4.196642 3.867673 4.742525 5.074685 2.254398 2.259874 1.092284 3.510622 2.587611 3.164197 1.799205 0.000000 4.175342 3.552941 1.000494 2.376640 5.610093 4.833508 3.936226 3.264351 4.559556 4.440118 1.974112 5.372830 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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 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74218 1.22743 0.95215 1.02908 1.04196 0.09391 1.83038 1.83224 1.83313 0.16521 0.16525 0.16454 0.57422 0.58335 0.59701 0.32391 0.22022 0.19400 1.13229 0.85943 0.93173 0.93954 0.99760 1.31103 1.15913 0.25530 0.50180 0.44382 1.13230 0.85943 0.95188 0.87352 1.23476 1.01221 1.21973 0.44301 0.21945 0.45199 1.13245 0.85922 0.97460 0.82933 1.06672 1.26758 1.07722 0.23043 0.42042 0.34379 1.13224 0.85959 0.92878 0.93693 1.25548 1.12169 1.10963 0.51766 0.45739 0.36250 1.13222 0.85963 0.92787 0.94035 1.19876 1.25172 1.04036 0.50147 0.51577 0.31021 1.13254 0.85911 0.96160 0.98431 1.17248 1.12200 1.10906 0.45734 0.38120 0.39331 1.17424 0.81415 0.74886 0.41257 0.75684 0.88389 0.95282 -0.04189 0.02546 0.07914 1.17420 0.81439 0.73729 0.60178 0.95771 0.87309 0.86417 0.22497 0.16030 0.10218 1.17421 0.81433 0.73808 0.61059 0.94758 0.85628 0.88554 0.20832 0.14568 0.12143 1.17455 0.81395 0.81017 0.17429 0.84677 0.87021 0.76305 0.13147 0.11842 0.13883 0.50612 0.21009 0.50778 0.21962 0.51078 0.22722 0.50851 0.22892 0.46616 0.14268 0.46443 0.13373 0.45557 0.12346 -0.0888 -2.9428 -1.0352 3.1208 -75.2526 -67.1682 -65.8732 5.1523 -3.6618 -6.0334 -5.8213 2.2632 3.5581 5.1523 -3.6618 -6.0334 16.5830 19.9704 -16.1520 31.1150 -26.7951 -10.4800 -5.0378 -18.6916 -16.4930 2.2126 -1438.4174 -528.1541 -280.4638 -1.0380 -18.8989 34.5119 0.6838 46.8442 6.0137 -329.9926 -212.4901 -141.0223 -16.3777 -9.5601 26.0364 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.01296099999996 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.767440 0.000000 3.180302 2.732749 0.000000 4.671417 3.676000 2.323552 0.000000 1.699814 2.693185 4.675969 6.179446 0.000000 1.715110 2.689613 2.785378 4.910524 2.603321 0.000000 1.578312 2.822479 3.768883 4.819812 2.777220 2.864670 0.000000 2.773661 1.436044 2.436799 2.442289 4.012559 3.628969 3.220064 0.000000 3.529065 2.574894 3.732783 3.047574 4.649862 4.781903 3.358817 1.551973 0.000000 4.045184 2.503735 3.801127 3.005462 4.948505 5.058767 4.408365 1.541226 1.519320 0.000000 3.474156 2.504149 1.423660 1.247317 4.959272 3.730989 3.834567 1.492338 2.588466 2.592080 0.000000 3.314280 2.721082 4.397004 4.075992 4.178574 4.833244 2.960191 2.240241 1.092644 2.260205 3.465388 0.000000 4.246104 3.477251 3.947883 2.785029 5.537737 5.372266 3.789245 2.261036 1.092549 2.258587 2.727459 1.851809 0.000000 4.966666 3.390785 4.060661 2.709124 5.961668 5.788925 5.307303 2.250908 2.257328 1.092666 2.736643 3.169499 2.569957 0.000000 4.189985 2.601718 4.495462 4.024903 4.717189 5.285921 4.743602 2.224821 2.252877 1.092711 3.470583 2.565659 3.165670 1.857626 0.000000 4.094976 3.721540 0.995307 2.368941 5.607918 3.499711 4.542588 3.278710 4.456365 4.523662 1.970621 5.204647 4.477716 4.594441 5.303456 0.000000 2.290525 3.130348 4.863434 6.585671 0.992052 2.530540 3.573755 4.535603 5.390160 5.502692 5.340601 5.033079 6.289527 6.454886 5.229895 5.749502 0.000000 2.262855 2.716893 1.907653 4.166992 3.448941 1.003049 3.252612 3.329781 4.619157 4.805479 3.064386 4.893412 5.091749 5.379457 5.186706 2.534221 3.411388 0.000000 1.5551321 0.7205423 0.5971263 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18017 LenC2= 3350 LenP2D= 11418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -947.868565042442 -948.023263201308 -0.154698158865 -948.118927316423 -0.095664115115 -947.224656070416 0.894271246007 -948.307304391261 -1.082648320845 -948.354053542746 -0.046749151486 -948.372746103373 -0.018692560627 -948.373879890556 -0.001133787182 -948.374033190433 -0.000153299877 -948.374042835465 -0.000009645032 -948.374088437859 -0.000045602394 -948.374088567657 -0.000000129798 -948.374088669350 -0.000000101693 -948.374088709101 -0.000000039751 -948.374088719344 -0.000000010243 -948.374088720359 -0.000000001015 -948.374088720404 -0.000000000045 -948.374088720422 -0.000000000018 -948.374088720422 0.000000000000 -948.374088720 19 9.458692751884e+02 -3.860323603367e+03 1.155415121681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.49373870e-02 -1.15777763e+00 -4.07289402e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 15 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 1 -0.018328691 -0.068036100 -0.068111379 0.009102136 -0.009924264 -0.020072857 -0.018362107 0.020747594 -0.016514495 0.061029516 0.001629009 0.035294306 -0.009861802 -0.037528415 0.023123166 -0.029513263 0.005878612 -0.036731426 0.014395311 0.103028533 0.093795878 0.020574272 0.001727715 -0.005182657 0.002334323 -0.008222583 0.017955118 0.012486844 -0.008674700 -0.007470324 -0.037940527 -0.014379841 -0.019118293 -0.004026209 0.002004644 -0.006594106 0.003847707 0.005125706 -0.003738706 0.003104694 0.004991397 0.003300926 -0.006814112 0.002377625 0.001108682 -0.000288838 -0.007712202 0.001903366 0.000190135 -0.000361124 -0.002305621 -0.001929389 0.007328393 0.009358420 0.103028533 0.028445854 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -948.414389743343 -948.414477357869 -0.000087614526 -948.414471689797 0.000005668072 -948.414479343737 -0.000007653940 -948.414567868158 -0.000088524421 -948.414565787676 0.000002080482 -948.414568251039 -0.000002463364 -948.414568235147 0.000000015893 -948.414568283241 -0.000000048094 -948.414568284626 -0.000000001385 -948.414568284618 0.000000000008 -948.414568284651 -0.000000000034 -948.414568284636 0.000000000015 -948.414568285 13 9.447796218788e+02 -3.814082923131e+03 1.132865611841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 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 V V V V -76.539843 -18.852809 -18.820061 -18.813459 -18.805628 -18.799915 -18.767709 -10.073940 -10.016040 -9.938138 -9.937363 -6.508482 -4.724881 -4.724715 -4.724359 -1.052058 -1.010515 -0.973087 -0.967993 -0.949207 -0.902566 -0.816084 -0.667093 -0.615649 -0.575583 -0.550668 -0.527647 -0.514775 -0.470832 -0.459359 -0.437565 -0.427605 -0.408805 -0.395960 -0.366454 -0.362986 -0.350412 -0.348647 -0.332904 -0.315963 -0.313426 -0.302337 -0.289091 -0.276585 -0.267836 -0.258638 -0.253451 -0.086294 -0.077190 -0.007386 0.000916 0.009089 0.042520 0.062662 0.072628 0.076395 0.087423 0.096942 0.113799 0.125476 0.150782 0.168872 0.198821 0.202663 0.237564 0.251397 0.258971 0.273492 0.288719 0.327576 0.338434 0.352640 0.363486 0.374602 0.387727 0.388675 0.412061 0.433575 0.443002 0.453397 0.462462 0.497715 0.528316 0.581739 0.596129 0.605131 0.626972 0.641706 0.662622 0.689533 0.717149 0.734355 0.754284 0.770545 0.785796 0.812558 0.816060 0.839926 0.861546 0.897606 0.923392 0.949316 0.958884 0.988539 1.038352 1.067937 1.093872 1.109702 1.141130 1.180730 1.258655 1.381028 1.476321 1.531815 1.575776 1.682838 1.739434 4.581348 4.629429 4.668248 6.127287 22.304428 22.492406 22.555972 22.589609 41.378980 41.400725 41.449637 41.456004 41.503754 41.533601 166.463500 106.133684 29.116703 29.116999 29.117435 29.117181 29.116904 29.118586 15.957312 15.958738 15.956471 15.956535 15.610069 14.677154 14.679050 14.673140 2.490353 2.499179 2.841233 2.633680 2.779912 2.858546 1.700615 1.823129 2.316434 1.372335 1.898235 1.766659 1.989581 1.376939 2.377677 1.633855 1.531785 2.135448 2.241210 1.930732 2.345795 1.865694 1.904198 1.749536 2.218230 2.313037 2.107276 2.309406 2.086343 2.315557 2.351567 2.319670 2.270826 3.418313 2.207427 2.583965 2.325503 2.107864 1.708576 1.900320 1.855594 1.852891 1.544301 1.808728 1.746732 2.104190 2.328706 1.626401 1.189943 1.402480 1.689302 0.912564 1.407968 2.575238 1.791857 1.784395 2.535972 2.336576 2.197855 1.994009 1.848479 2.297809 2.427785 2.461782 2.137382 2.830479 2.663016 2.459736 2.403699 2.493883 2.374836 2.507690 2.739219 2.495195 2.566774 2.677529 2.663252 2.805026 2.595232 2.853602 2.829225 2.896158 2.788856 2.910707 3.002708 2.851127 2.759834 2.890771 2.846367 3.033258 2.893184 3.262672 2.801286 2.917231 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74227 1.22730 0.95393 1.02774 1.05396 0.22066 1.82868 1.82809 1.83146 0.16561 0.16607 0.16457 0.54442 0.53417 0.58054 0.27539 0.29045 0.18840 1.13245 0.85931 0.94257 0.94564 0.96378 1.23804 1.19891 0.24609 0.48753 0.48032 1.13232 0.85947 0.94489 0.89452 1.16112 1.04000 1.25209 0.42558 0.28215 0.49944 1.13255 0.85913 0.97943 0.85349 1.07215 1.24322 1.05758 0.23403 0.40436 0.38041 1.13237 0.85948 0.94039 0.95239 1.08053 1.17987 1.18036 0.37323 0.50961 0.45146 1.13237 0.85946 0.93871 0.95280 1.14214 1.13775 1.15654 0.48441 0.42310 0.46632 1.13276 0.85899 0.97233 1.00513 1.16833 1.17399 0.96166 0.47458 0.48664 0.34431 1.17428 0.81418 0.74816 0.41470 0.72979 0.88158 0.96290 -0.04116 0.06557 0.09508 1.17428 0.81433 0.74464 0.60127 0.92037 0.90201 0.84279 0.19805 0.20302 0.07364 1.17426 0.81431 0.74089 0.62349 0.91358 0.87378 0.88566 0.17234 0.16593 0.12375 1.17469 0.81390 0.81142 0.21753 0.82053 0.86487 0.73797 0.07210 0.11913 0.15714 0.50693 0.20334 0.50866 0.21700 0.50811 0.21962 0.50772 0.21731 0.46525 0.13070 0.46501 0.12273 0.44996 0.12265 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O C C C C H H H H H H H 1.376309 -0.494629 -0.491586 -0.216343 -0.659696 -0.693602 -0.578714 0.154936 -0.474407 -0.487992 0.210724 0.289735 0.274335 0.272269 0.274966 0.404053 0.412253 0.427389 0.00000 3.86087150e-01 1.17611266e-01 -1.38027858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9813 0.2989 -3.5083 3.6552 -74.0063 -64.4741 -77.5339 -2.4162 8.0907 -3.0872 -2.0015 7.5307 -5.5292 -2.4162 8.0907 -3.0872 13.0370 58.3262 -55.4787 25.8818 -12.2944 -22.0092 32.1232 14.9206 -26.9678 -3.4002 -1385.9150 -498.5131 -462.7411 10.8536 200.6915 -19.8765 55.3914 166.6176 62.7669 -363.9648 -327.2665 -147.8907 68.3602 51.8938 -7.9842 0 -948.4145683 5.567E-9 9.299E-5 -1.4880662,5.5988579,-4.1107918,-1.7964099,6.0152432,-2.2952477 C01 [X(C4H7O6P1)] 0.3860872 0.1176113 -1.3802786 @ -0.000128810 -0.000191064 -0.000218876 0.000036710 -0.000153683 -0.000030435 0.000092719 -0.000132996 0.000033163 -0.000086551 -0.000050909 0.000006282 0.000116390 0.000137668 0.000099253 0.000169258 -0.000000215 -0.000029234 0.000021671 0.000047961 0.000171495 -0.000169973 0.000255613 -0.000026629 0.000098258 0.000013264 0.000131577 0.000043529 -0.000129432 -0.000084598 0.000089509 0.000045362 -0.000001358 -0.000048995 0.000004998 -0.000036925 -0.000000430 0.000005356 -0.000024702 -0.000010590 0.000027945 0.000017071 -0.000027560 0.000009612 0.000030361 -0.000054610 0.000027193 -0.000009839 0.000005260 0.000030636 -0.000057898 -0.000145787 0.000052689 0.000031290 175.01296099999996 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000196101 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C4H7O6P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 175.01296099999996 0 1 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9083.inp" -scrdir="/scratch/" chk=000196101-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 000196101 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 31 16 16 16 16 16 16 12 12 12 12 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 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| 0.000270 0.000105 0.141754 0.039889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.237811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.0231556329 132 304 132 47 47 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.01296099999996 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.767440 0.000000 3.180302 2.732748 0.000000 4.671418 3.676000 2.323552 0.000000 1.699814 2.693185 4.675969 6.179446 0.000000 1.715109 2.689612 2.785378 4.910524 2.603321 0.000000 1.578312 2.822479 3.768883 4.819813 2.777219 2.864669 0.000000 2.773662 1.436044 2.436799 2.442290 4.012559 3.628968 3.220065 0.000000 3.529065 2.574895 3.732783 3.047574 4.649862 4.781902 3.358817 1.551973 0.000000 4.045183 2.503735 3.801126 3.005462 4.948505 5.058766 4.408365 1.541225 1.519320 0.000000 3.474156 2.504149 1.423660 1.247317 4.959272 3.730988 3.834567 1.492338 2.588466 2.592079 0.000000 3.314279 2.721082 4.397004 4.075992 4.178575 4.833244 2.960191 2.240241 1.092644 2.260205 3.465387 0.000000 4.246104 3.477251 3.947883 2.785029 5.537737 5.372265 3.789246 2.261037 1.092549 2.258588 2.727459 1.851810 0.000000 4.966666 3.390786 4.060661 2.709123 5.961669 5.788924 5.307304 2.250908 2.257328 1.092667 2.736643 3.169500 2.569958 0.000000 4.189985 2.601719 4.495461 4.024903 4.717190 5.285920 4.743602 2.224821 2.252877 1.092711 3.470582 2.565659 3.165671 1.857626 0.000000 4.094976 3.721539 0.995307 2.368941 5.607918 3.499710 4.542588 3.278710 4.456365 4.523662 1.970621 5.204647 4.477715 4.594441 5.303456 0.000000 2.290524 3.130347 4.863434 6.585671 0.992051 2.530540 3.573754 4.535602 5.390160 5.502691 5.340600 5.033078 6.289527 6.454886 5.229895 5.749502 0.000000 2.262856 2.716893 1.907653 4.166992 3.448941 1.003049 3.252612 3.329781 4.619157 4.805479 3.064386 4.893412 5.091749 5.379457 5.186706 2.534220 3.411388 0.000000 C4H7O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 175.01296099999996 AuxInfo=1/0/N:9,10,11,8,3,4,5,6,7,2,1/E:(1,2)(7,8)/CRV:3.3,6.1,9.1,11.4/rA:18P4OOO1OOO1CCCC3HHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s8s9;s3s4s8;s9;s9;s10;s10;s3;s5;s6;/rC:;;;;;;;;;;;;;;;;;; 1.5551325 0.7205422 0.5971263 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= 3570 NPrTT= 18017 LenC2= 3350 LenP2D= 11418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.89D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 129 129 129 129 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -947.888669175160 -947.993823363051 -0.105154187891 -947.864324045170 0.129499317880 -947.435582677190 0.428741367980 -948.401277932277 -0.965695255087 -948.382538035499 0.018739896778 -948.402290100374 -0.019752064875 -948.414396562659 -0.012106462285 -948.414496393029 -0.000099830369 -948.414506671013 -0.000010277985 -948.414507979806 -0.000001308793 -948.414568564201 -0.000060584395 -948.414567863208 0.000000700992 -948.414568837812 -0.000000974604 -948.414568881218 -0.000000043405 -948.414568908929 -0.000000027711 -948.414568909819 -0.000000000890 -948.414568910064 -0.000000000245 -948.414568910079 -0.000000000015 -948.414568910078 0.000000000001 -948.414568910 20 9.447795009800e+02 -3.814082888864e+03 1.132865663341e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 939524096 MDV= 900920408 LenX= 900920408 LenY= 900902543 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712815. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.01D-15 1.75D-09 XBig12= 1.28D+02 4.11D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.01D-15 1.75D-09 XBig12= 8.11D+01 3.17D+00. 54 vectors produced by pass 2 Test12= 7.01D-15 1.75D-09 XBig12= 3.14D-01 9.25D-02. 54 vectors produced by pass 3 Test12= 7.01D-15 1.75D-09 XBig12= 3.68D-04 1.98D-03. 43 vectors produced by pass 4 Test12= 7.01D-15 1.75D-09 XBig12= 9.70D-08 2.50D-05. 8 vectors produced by pass 5 Test12= 7.01D-15 1.75D-09 XBig12= 5.86D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 7.01D-15 1.75D-09 XBig12= 1.20D-15 7.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 270 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.923 -3.365 85.669 4.066 -1.499 67.439 169.025 -6.586 147.277 13.312 -9.152 141.721 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.700S Wed Nov 1 00:14:45 2017 -76.53984 -18.85282 -18.82007 -18.81346 -18.80561 -18.79992 -18.76770 -10.07395 -10.01605 -9.93814 -9.93738 -6.50848 -4.72488 -4.72471 -4.72436 -1.05206 -1.01051 -0.97309 -0.96800 -0.94920 -0.90256 -0.81609 -0.66709 -0.61565 -0.57559 -0.55067 -0.52765 -0.51477 -0.47084 -0.45936 -0.43757 -0.42761 -0.40880 -0.39596 -0.36646 -0.36298 -0.35041 -0.34865 -0.33291 -0.31596 -0.31342 -0.30233 -0.28909 -0.27658 -0.26783 -0.25864 -0.25345 -0.08630 -0.07719 -0.00739 0.00092 0.00909 0.04253 0.06265 0.07262 0.07639 0.08741 0.09693 0.11380 0.12549 0.15077 0.16887 0.19879 0.20265 0.23756 0.25138 0.25896 0.27345 0.28872 0.32756 0.33842 0.35265 0.36348 0.37460 0.38769 0.38862 0.41205 0.43354 0.44302 0.45345 0.46247 0.49770 0.52830 0.58174 0.59612 0.60514 0.62697 0.64170 0.66261 0.68954 0.71715 0.73433 0.75428 0.77053 0.78580 0.81256 0.81606 0.83993 0.86155 0.89760 0.92339 0.94933 0.95888 0.98853 1.03835 1.06791 1.09385 1.10970 1.14113 1.18071 1.25864 1.38103 1.47632 1.53181 1.57576 1.68285 1.73948 4.58137 4.62942 4.66823 6.12728 22.30442 22.49240 22.55596 22.58960 41.37899 41.40072 41.44964 41.45602 41.50375 41.53360 166.46350 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 P O O O O O O C C C C H H H H H H H 1.376548 -0.494662 -0.491595 -0.216320 -0.659766 -0.693667 -0.578713 0.154686 -0.474435 -0.487916 0.210793 0.289758 0.274341 0.272265 0.274957 0.404077 0.412248 0.427400 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O O O O C C C C 1.376548 -0.494662 -0.087518 -0.216320 -0.247519 -0.266266 -0.578713 0.154686 0.089664 0.059307 0.210793 0.00000 7.11173422e-01 6.22296697e-01 -1.08404081e+00 9.89226405e+01 -3.36532493e+00 8.56687583e+01 4.06587092e+00 -1.49892808e+00 6.74385267e+01 -12.6525 -0.0018 -0.0017 -0.0016 10.7026 12.2489 26.0088 78.0321 102.5209 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 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|A|A|A|A|A|A 25.8745 78.0195 102.5160 133.3423 172.1972 201.1011 239.0850 247.6365 256.0398 294.0771 319.1189 325.5002 358.8114 422.1907 461.1132 532.0720 561.3194 590.4591 641.1978 683.7070 705.4143 726.2383 766.9380 780.0125 850.0640 880.7224 960.4822 967.1711 981.1570 1015.5581 1076.5992 1092.6653 1119.1506 1136.6197 1173.8161 1212.5960 1266.2380 1338.3310 1424.4658 1443.9791 1674.0512 3115.5087 3120.9647 3224.1421 3239.8618 3397.5920 3524.3554 3580.4215 7.4046 9.4508 5.7131 5.1428 4.3237 2.8252 3.0463 2.6565 3.3870 4.1150 3.6221 6.8670 6.8807 6.6518 5.9994 2.9376 1.5043 2.9293 1.5984 7.1521 4.5908 4.0794 8.0640 1.2257 4.7282 4.2313 1.2226 3.5261 1.5597 2.6811 1.2536 1.3505 3.4609 1.2455 1.3189 1.7796 3.0643 3.0180 1.0861 1.2582 8.1688 1.0508 1.0615 1.1192 1.1164 1.0648 1.0641 1.0660 0.0029 0.0339 0.0354 0.0539 0.0755 0.0673 0.1026 0.0960 0.1308 0.2097 0.2173 0.4287 0.5219 0.6986 0.7516 0.4900 0.2793 0.6017 0.3872 1.9698 1.3459 1.2677 2.7946 0.4394 2.0130 1.9338 0.6646 1.9433 0.8846 1.6292 0.8561 0.9500 2.5540 0.9480 1.0707 1.5417 2.8947 3.1849 1.2984 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