Gaussian 09 GINC-KIMIK2080 CBGUSER 000266027 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.03436099999993 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,4,5,6,7,2,3,1/E:(8,9)/CRV:1.3,2.3,10.1,13.4/rA:26P4OOOOOO1CCCCC3C3HHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s3s8;s2s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29319.inp" -scrdir="/scratch/" chk=000266027.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 000266027 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 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 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 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 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 4 4 5 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 3 5 6 7 10 11 9 8 19 23 24 9 10 14 15 16 17 18 12 20 21 13 22 25 26 1.6251 1.6487 1.6483 1.4646 1.4449 1.4523 1.4669 1.4256 0.988 0.9893 0.9893 1.5373 1.5407 1.1189 1.1079 1.1095 1.1043 1.1037 1.4986 1.1057 1.1059 1.3299 1.0947 1.0811 1.08 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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 3 3 5 5 6 10 1 8 1 1 4 4 4 9 9 10 3 3 3 8 8 15 2 2 2 8 8 17 2 2 2 12 12 20 11 11 13 12 12 25 1 1 1 1 1 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 7 6 7 7 11 9 19 23 24 9 10 14 10 14 14 8 15 16 15 16 16 8 17 18 17 18 18 12 20 21 20 21 21 13 22 22 25 26 26 101.6304 101.7899 117.5538 100.2148 116.4487 116.4616 113.3544 115.3072 110.2166 117.7428 117.7204 110.4586 109.185 103.6344 112.2154 110.6137 110.3914 103.0545 109.1047 109.7404 111.5964 111.4569 111.5323 102.9905 109.9267 110.0664 110.8216 112.6091 110.2073 103.9525 108.9849 108.952 112.4594 112.3274 109.9168 123.1505 113.9038 122.9456 122.9407 124.2082 112.8511 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|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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 5 6 7 3 6 7 3 5 7 11 11 11 10 10 10 1 1 1 19 19 19 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 2 2 20 20 21 21 11 11 22 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 3 3 3 5 5 5 6 6 6 10 10 10 11 11 11 9 9 9 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 9 9 9 23 23 23 24 24 24 8 17 18 12 20 21 8 15 16 9 10 14 3 15 16 3 15 16 3 15 16 2 17 18 2 17 18 2 17 18 13 22 13 22 13 22 25 26 25 26 52.6545 -50.5201 -179.0075 136.5444 -119.034 7.5032 -137.0267 118.6808 -7.8478 179.475 -62.3831 59.1898 179.8985 -59.9849 59.9515 -179.6038 -60.9075 61.5698 -51.1429 72.711 -169.6425 59.2592 -57.6856 176.8836 -62.8291 -179.7739 54.7953 173.4096 56.4648 -68.9661 155.0655 37.5532 -86.412 -82.1242 160.3635 36.3984 41.7613 -75.751 160.2838 179.0399 -1.03 61.3021 -118.7678 -63.327 116.6031 179.9018 -0.0415 -0.022 -179.9653 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|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-06 125 156 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5230 LenP2D= 16840. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.75D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00159 0.00209 0.00349 0.00423 0.00533 0.00742 0.01041 0.01301 0.01876 0.02373 0.03177 0.03440 0.04038 0.04948 0.05491 0.05700 0.05799 0.06105 0.06718 0.07343 0.07553 0.10516 0.10761 0.11246 0.11669 0.12410 0.12878 0.13277 0.13754 0.13825 0.13917 0.15296 0.15887 0.16007 0.16108 0.16587 0.17000 0.18508 0.20224 0.21459 0.22139 0.22639 0.23021 0.23848 0.25409 0.26158 0.28895 0.30369 0.32090 0.32233 0.32842 0.32926 0.33053 0.33143 0.33222 0.33443 0.34286 0.35301 0.35690 0.35964 0.37028 0.38527 0.38912 0.41960 0.43847 0.45952 0.49283 0.49618 0.50366 0.57943 0.61732 RFO step: Lambda=-2.37164519D-08. 1 2 0.00153368 0.00000082 0.00000046 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.21492 3.23567 3.27572 2.98498 2.77567 2.78560 2.84079 2.77159 1.87787 1.86991 1.87318 2.89153 2.90913 2.08630 2.08360 2.08457 2.09760 2.09965 2.84681 2.10069 2.10690 2.56150 2.07623 2.06998 2.07371 1.73893 1.86907 1.98118 1.71766 2.09992 2.01764 1.95997 2.11206 1.87063 2.02457 1.99831 1.93910 1.91721 1.84437 1.96716 1.88702 1.90436 1.81984 1.88718 1.91267 1.94713 1.94215 1.94944 1.86755 1.93702 1.92994 1.90134 1.92549 1.90228 1.88549 1.92868 1.89841 1.94036 1.92637 1.88438 2.17084 2.00847 2.10364 2.12107 2.12463 2.03746 0.89559 -0.88420 -3.13240 -2.95976 -1.05645 1.14853 -1.65807 2.82998 0.56897 -3.09243 -1.02010 1.09321 3.07931 -1.07766 0.98803 3.09765 -1.11149 1.01714 -0.81463 1.37397 -2.85724 1.00196 -1.03078 3.06235 -1.15844 3.09201 0.90195 3.01832 0.98558 -1.20447 3.08003 0.98470 -1.10277 -1.03070 -3.12603 1.06968 1.06577 -1.02956 -3.11703 2.30764 -0.85733 0.18865 -2.97632 -1.90197 1.21625 3.10073 -0.03443 -0.01628 3.13174 -0.00002 -0.00003 -0.00002 0.00006 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00008 0.00000 -0.00008 0.00006 -0.00002 -0.00002 -0.00014 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00016 0.00006 0.00007 -0.00012 0.00015 -0.00003 0.00002 0.00002 0.00010 0.00007 -0.00002 -0.00004 -0.00008 -0.00001 0.00003 0.00012 0.00001 0.00004 0.00005 -0.00006 -0.00003 0.00000 0.00006 -0.00005 -0.00002 0.00004 -0.00003 0.00001 -0.00006 0.00000 0.00001 0.00005 0.00003 -0.00003 0.00004 -0.00005 0.00000 -0.00003 0.00002 0.00000 -0.00024 -0.00027 -0.00038 -0.00018 -0.00035 -0.00016 0.00019 0.00025 0.00025 -0.00012 -0.00006 -0.00010 0.00055 0.00058 0.00055 -0.00070 -0.00076 -0.00070 -0.00031 -0.00037 -0.00030 0.00011 0.00009 0.00017 0.00019 0.00017 0.00024 0.00003 0.00001 0.00008 0.00013 0.00014 0.00012 0.00007 0.00008 0.00006 0.00019 0.00019 0.00017 -0.00011 -0.00013 -0.00011 -0.00013 -0.00012 -0.00014 -0.00002 -0.00008 0.00000 -0.00006 0.00001 -0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00005 0.00002 -0.00003 0.00000 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00006 0.00004 0.00001 -0.00002 0.00006 -0.00004 0.00002 0.00000 0.00003 0.00014 0.00001 0.00001 -0.00006 0.00006 -0.00002 0.00001 -0.00001 -0.00004 -0.00004 0.00002 0.00004 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00000 0.00003 -0.00050 -0.00047 -0.00046 0.00047 0.00050 0.00047 0.00009 0.00014 0.00010 0.00053 0.00051 0.00053 0.00018 0.00020 0.00017 -0.00026 -0.00025 -0.00024 0.00033 0.00027 0.00027 -0.00027 -0.00022 -0.00027 -0.00019 -0.00014 -0.00019 -0.00018 -0.00013 -0.00018 0.00031 0.00030 0.00034 0.00027 0.00025 0.00029 0.00027 0.00025 0.00029 0.00006 0.00015 0.00005 0.00014 0.00003 0.00012 0.00017 -0.00009 0.00007 -0.00018 -0.00006 -0.00006 -0.00010 0.00008 -0.00001 -0.00003 -0.00012 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 -0.00012 0.00007 0.00005 -0.00006 0.00011 0.00000 0.00002 0.00005 0.00024 0.00008 -0.00001 -0.00010 -0.00002 -0.00003 0.00004 0.00011 -0.00003 0.00000 0.00007 -0.00003 -0.00003 0.00002 0.00006 -0.00003 0.00000 0.00002 -0.00005 0.00000 -0.00007 0.00000 -0.00002 0.00007 0.00005 -0.00004 0.00008 -0.00008 0.00000 -0.00005 0.00002 0.00003 -0.00075 -0.00074 -0.00084 0.00028 0.00015 0.00031 0.00028 0.00039 0.00035 0.00040 0.00045 0.00043 0.00073 0.00078 0.00072 -0.00096 -0.00101 -0.00094 0.00002 -0.00009 -0.00002 -0.00015 -0.00012 -0.00010 0.00000 0.00003 0.00005 -0.00015 -0.00012 -0.00010 0.00044 0.00043 0.00046 0.00034 0.00033 0.00035 0.00046 0.00045 0.00047 -0.00005 0.00002 -0.00006 0.00001 -0.00009 -0.00002 0.00015 -0.00017 0.00008 -0.00024 3.21485 3.23561 3.27562 2.98506 2.77566 2.78556 2.84067 2.77161 1.87787 1.86988 1.87317 2.89153 2.90912 2.08629 2.08358 2.08458 2.09760 2.09965 2.84684 2.10069 2.10690 2.56149 2.07622 2.06997 2.07369 1.73884 1.86894 1.98125 1.71772 2.09986 2.01775 1.95997 2.11208 1.87068 2.02481 1.99839 1.93909 1.91711 1.84435 1.96713 1.88706 1.90447 1.81982 1.88717 1.91274 1.94710 1.94212 1.94946 1.86761 1.93699 1.92994 1.90136 1.92544 1.90227 1.88542 1.92869 1.89839 1.94043 1.92643 1.88434 2.17092 2.00839 2.10364 2.12102 2.12466 2.03749 0.89484 -0.88494 -3.13325 -2.95948 -1.05630 1.14883 -1.65779 2.83037 0.56933 -3.09203 -1.01965 1.09364 3.08005 -1.07688 0.98875 3.09669 -1.11250 1.01620 -0.81462 1.37388 -2.85726 1.00180 -1.03091 3.06224 -1.15844 3.09204 0.90201 3.01817 0.98546 -1.20458 3.08048 0.98514 -1.10231 -1.03036 -3.12570 1.07003 1.06623 -1.02911 -3.11656 2.30759 -0.85731 0.18859 -2.97630 -1.90206 1.21623 3.10088 -0.03459 -0.01621 3.13150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000010 0.005308 0.001534 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.760621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 1 2 2 3 4 4 5 6 8 8 8 9 9 10 10 11 11 11 12 12 13 13 3 5 6 7 10 11 9 8 19 23 24 9 10 14 15 16 17 18 12 20 21 13 22 25 26 1.7013 1.7122 1.7334 1.5796 1.4688 1.4741 1.5033 1.4667 0.9937 0.9895 0.9912 1.5301 1.5394 1.104 1.1026 1.1031 1.11 1.1111 1.5065 1.1116 1.1149 1.3555 1.0987 1.0954 1.0974 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 3 3 5 5 6 10 1 8 1 1 4 4 4 9 9 10 3 3 3 8 8 15 2 2 2 8 8 17 2 2 2 12 12 20 11 11 13 12 12 25 1 1 1 1 1 1 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 5 6 7 6 7 7 11 9 19 23 24 9 10 14 10 14 14 8 15 16 15 16 16 8 17 18 17 18 18 12 20 21 20 21 21 13 22 22 25 26 26 99.6334 107.0897 113.5132 98.4148 120.3163 115.602 112.2979 121.0122 107.1792 115.9995 114.4946 111.102 109.8481 105.6745 112.7098 108.1183 109.1119 104.2692 108.1272 109.5878 111.5621 111.2771 111.6944 107.0026 110.9829 110.5772 108.9388 110.3224 108.9925 108.0304 110.5054 108.7708 111.1744 110.3731 107.9668 124.38 115.0767 120.5297 121.5286 121.7324 116.7381 -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|-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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 5 6 7 3 6 7 3 5 7 11 11 11 10 10 10 1 1 1 19 19 19 4 4 4 10 10 10 14 14 14 4 4 4 9 9 9 14 14 14 2 2 20 20 21 21 11 11 22 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 3 3 3 5 5 5 6 6 6 10 10 10 11 11 11 9 9 9 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 9 9 9 23 23 23 24 24 24 8 17 18 12 20 21 8 15 16 9 10 14 3 15 16 3 15 16 3 15 16 2 17 18 2 17 18 2 17 18 13 22 13 22 13 22 25 26 25 51.3135 -50.6608 -179.4736 -169.5819 -60.53 65.8058 -95.0003 162.1462 32.5998 -177.1834 -58.4476 62.6364 176.4317 -61.7454 56.6099 177.4824 -63.6837 58.2778 -46.6751 78.7227 -163.7076 57.4079 -59.0595 175.4595 -66.3734 177.1592 51.6782 172.937 56.4697 -69.0113 176.473 56.4193 -63.184 -59.0549 -179.1085 61.2882 61.0643 -58.9894 -178.5926 132.218 -49.1211 10.8088 -170.5304 -108.9748 69.6861 177.6589 -1.9726 -0.933 -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|-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 0 0 0 0 0 0 0 0 199.03436099999993 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-0.01974 -0.04066 -0.01866 0.06702 0.00024 0.00138 0.00208 0.01370 0.02719 -0.00567 -0.00041 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74216 1.22745 0.95192 1.02952 1.03390 0.08762 1.83201 1.83107 1.83310 0.16488 0.16517 0.16490 0.58672 0.57745 0.59395 0.26510 0.29665 0.17562 1.13235 0.85939 0.94165 0.91121 1.04186 1.26536 1.12125 0.22745 0.40460 0.38327 1.13228 0.85948 0.92549 0.96037 1.16160 1.18026 1.12076 0.39238 0.43655 0.38661 1.13228 0.85954 0.94145 0.90156 1.16737 1.12039 1.17702 0.36888 0.39724 0.37670 1.13222 0.85964 0.92625 0.93896 1.02801 1.29317 1.17066 0.29798 0.56003 0.49031 1.13222 0.85964 0.92622 0.93981 1.24786 1.01088 1.23308 0.53552 0.28494 0.52790 1.13253 0.85914 0.96010 0.97100 1.14850 1.18026 1.07743 0.44118 0.47277 0.35450 1.17443 0.81399 0.74681 0.55299 0.85478 0.79284 0.90650 0.03324 0.06834 0.16027 1.17442 0.81412 0.74915 0.63945 0.89036 0.95355 0.74477 0.13666 0.14470 0.05040 1.17440 0.81411 0.74921 0.61980 0.80886 0.91749 0.87413 0.06878 0.18722 0.11554 1.17438 0.81418 0.75157 0.61062 0.80721 0.92599 0.87719 0.06388 0.15377 0.09966 1.17447 0.81412 0.76710 0.44101 0.88762 0.78518 0.91672 0.05051 0.16474 0.09669 1.17438 0.81431 0.75318 0.55934 0.90032 0.80677 0.93781 0.15228 0.24347 0.23203 0.50783 0.24445 0.50869 0.21994 0.50555 0.23239 0.51496 0.26239 0.51548 0.26542 0.48289 0.16165 0.51518 0.27889 0.51465 0.27600 0.51088 0.23555 0.46095 0.12565 0.46088 0.12528 0.51922 0.25515 0.52039 0.25939 0.3536 -2.5594 -0.2383 2.5946 -74.3633 -85.9535 -88.3979 -1.6260 -11.1028 3.4173 8.5416 -3.0486 -5.4930 -1.6260 -11.1028 3.4173 -10.0987 -42.4900 -11.4556 -8.2944 -6.2053 -31.7354 -53.4425 21.2457 6.2508 11.9233 -3629.4913 -940.7944 -350.7101 194.9441 -261.3759 4.2156 32.2076 -48.4417 24.7661 -817.4286 -803.6026 -219.0274 82.9801 -9.3483 85.7998 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.03436099999993 AuxInfo=1/0/N:13,12,11,10,9,8,4,5,6,7,2,3,1/E:(8,9)/CRV:1.3,2.3,10.1,13.4/rA:26P4OOOOOO1CCCCC3C3HHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s3s8;s2s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845489 0.000000 1.701261 3.565236 0.000000 4.404614 3.718857 2.783130 0.000000 1.712244 5.729718 2.607873 4.698305 0.000000 1.733435 4.677913 2.762668 5.435326 2.608689 0.000000 1.579582 5.851325 2.744741 5.216402 2.856100 2.804682 0.000000 4.030646 2.418620 2.394801 1.466663 4.451636 4.616904 5.114933 0.000000 2.790962 2.911746 1.503281 2.471508 3.069380 3.257319 4.139701 1.530132 0.000000 4.519603 1.468819 2.950565 2.460527 5.399862 4.887618 5.363545 1.539446 2.555385 0.000000 5.828854 1.474074 4.686962 4.897442 6.938024 5.516089 6.607468 3.765624 4.301722 2.444040 0.000000 6.565930 2.411849 5.650527 6.115600 7.581747 5.868286 7.458437 4.820835 5.101446 3.744742 1.506467 0.000000 7.078906 3.572995 6.417727 7.248202 8.218493 6.174254 7.827217 5.967352 6.062333 4.849383 2.532378 1.355488 0.000000 4.894887 2.659730 3.360539 2.060316 5.066903 5.302449 6.105071 1.104020 2.147287 2.168337 4.025440 4.885455 6.138171 0.000000 3.046843 3.896053 2.122959 2.747589 2.680881 3.628389 4.463389 2.190221 1.102591 3.517990 5.331053 6.046508 7.026524 2.481162 0.000000 3.028691 2.526144 2.142098 3.431784 3.422293 2.861421 4.458772 2.187045 1.103109 2.763577 3.857053 4.378545 5.259921 2.560256 1.825313 0.000000 5.546473 2.134758 3.922479 2.674333 6.376588 5.994834 6.297224 2.170531 3.501499 1.110003 2.708952 4.067353 5.234590 2.484939 4.342026 3.784331 0.000000 4.062853 2.130525 2.618908 2.750317 5.213928 4.575309 4.627429 2.189179 2.827626 1.111089 2.736368 4.120644 5.003468 3.094580 3.847871 3.102613 1.808141 0.000000 3.792172 4.061381 2.278678 0.993723 4.229132 5.037834 4.395459 1.999884 2.533845 2.769798 5.163314 6.429611 7.445938 2.864562 2.851884 3.551989 3.154448 2.659630 0.000000 5.542770 2.134630 4.553949 5.124840 6.862400 5.277961 6.084412 4.137951 4.531656 2.729732 1.111637 2.171398 2.682356 4.646129 5.622161 4.151838 3.098036 2.550912 5.184764 0.000000 6.650718 2.115096 5.344047 4.998886 7.719552 6.512215 7.378401 4.054258 4.916070 2.663635 1.114922 2.163778 3.190606 4.196244 5.903289 4.636688 2.446426 3.065309 5.369889 1.800946 0.000000 6.975382 2.650717 6.001952 6.230319 7.779206 6.247617 8.034316 4.878790 5.190302 4.040233 2.208975 1.098691 2.134834 4.698133 6.010594 4.428960 4.296973 4.654943 6.682888 3.119938 2.632752 0.000000 2.323004 6.535255 3.528004 5.683687 0.989516 2.826538 3.212407 5.399356 3.967203 6.315859 7.702374 8.234143 8.775046 5.968639 3.541987 4.166527 7.318881 6.112578 5.210709 7.600983 8.542080 8.424898 0.000000 2.326407 4.762669 3.272055 5.949818 3.511007 0.991244 2.944425 5.092840 3.895449 5.073363 5.349334 5.640215 5.751377 5.833106 4.443132 3.417883 6.162538 4.633264 5.517901 4.956148 6.385188 6.158313 3.691361 0.000000 7.847343 4.448417 7.283905 8.159648 8.894199 6.775855 8.656959 6.820349 6.832945 5.807180 3.529866 2.142445 1.095385 6.888074 7.728545 5.940531 6.191423 6.034272 8.397756 3.774256 4.118692 2.486489 9.382030 6.352255 0.000000 6.971898 3.951629 6.417519 7.437969 8.279904 6.122544 7.510066 6.259698 6.318299 5.033874 2.800770 2.146207 1.097358 6.603759 7.341481 5.590689 5.444619 4.946728 7.504752 2.492957 3.465833 3.120428 8.822577 5.559225 1.866997 0.000000 0.8546627 0.3358395 0.2691666 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= 160 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5886 NPrTT= 29231 LenC2= 5258 LenP2D= 16860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.44D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1027.54873788383 -1027.53867875327 0.010059130563 -1027.89057322190 -0.351894468630 -1027.96324509156 -0.072671869659 -1028.03585611409 -0.072611022530 -1028.03771610679 -0.001859992698 -1028.03808177048 -0.000365663691 -1028.03813544182 -0.000053671343 -1028.03813777676 -0.000002334942 -1028.03831950709 -0.000181730326 -1028.03831969896 -0.000000191872 -1028.03831969434 0.000000004623 -1028.03831978795 -0.000000093610 -1028.03831979387 -0.000000005923 -1028.03831979427 -0.000000000404 -1028.03831979431 -0.000000000038 -1028.03831979432 -0.000000000004 -1028.03831979 17 1.025065666751e+03 -4.392442731732e+03 1.355096767251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39124892e-01 -1.00693021e+00 -9.37361403e-02 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 15 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029484605 0.010046275 -0.068051579 -0.001583299 -0.003485298 -0.006420803 -0.016718474 0.021031272 0.008306351 0.017064290 0.025228876 0.006067134 0.029505246 0.013837943 -0.027262757 -0.021398470 -0.034528314 -0.011740420 0.064935682 -0.030961226 0.115496672 -0.005299433 -0.002525059 -0.005164469 -0.022462795 0.011919747 -0.013802536 -0.002677028 -0.000784323 -0.013678386 0.006165289 0.002366503 -0.006784374 0.010380578 0.005842753 -0.000139566 -0.021424742 -0.012446201 -0.002094049 0.000332178 -0.009362773 0.008192421 -0.002813997 -0.000685978 0.001641141 0.002127217 0.003380671 0.000375200 0.002582701 0.004642651 0.001467448 0.004563546 0.000009227 0.004186782 0.001599284 -0.002826660 0.001348937 -0.002147204 -0.002628437 0.005299115 -0.003352875 0.000584009 0.004735162 -0.000937347 -0.000551552 -0.001576768 -0.003534788 0.000874402 -0.001497988 -0.001322005 0.003011422 -0.002102226 -0.004031067 -0.003185126 -0.010302395 -0.000067880 0.001195197 0.013501953 0.115496672 0.020302500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.07457218277 -1028.07465449698 -0.000082314204 -1028.07465333316 0.000001163811 -1028.07456386613 0.000089467038 -1028.07456239828 0.000001467851 -1028.07456417079 -0.000001772520 -1028.07456418604 -0.000000015244 -1028.07456421104 -0.000000025002 -1028.07456421306 -0.000000002019 -1028.07456421313 -0.000000000073 -1028.07456421314 -0.000000000012 -1028.07456421 11 1.023904654307e+03 -4.353961210237e+03 1.336622609311e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 402653184 MDV= 311014712 LenX= 311014712 LenY= 310987375 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= 13530 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V V V V V V V V V V V V V V V V V V V V V V -76.545437 -18.817343 -18.816823 -18.816593 -18.770471 -18.769099 -18.761970 -9.965318 -9.964016 -9.954829 -9.946234 -9.916264 -9.905858 -6.513825 -4.730332 -4.730139 -4.729532 -1.011750 -0.959200 -0.957070 -0.939583 -0.927942 -0.902801 -0.729177 -0.704510 -0.648848 -0.611173 -0.595934 -0.547795 -0.519929 -0.511926 -0.488933 -0.465091 -0.442067 -0.434383 -0.430356 -0.413979 -0.412032 -0.391242 -0.375497 -0.373186 -0.364026 -0.344885 -0.335085 -0.332450 -0.319920 -0.312338 -0.302238 -0.282990 -0.279703 -0.277923 -0.265573 -0.260055 -0.243504 -0.225800 -0.212935 -0.080694 -0.041404 -0.008374 -0.001937 0.038932 0.041789 0.060612 0.068132 0.077375 0.091509 0.104474 0.110199 0.117223 0.120967 0.124711 0.140075 0.145601 0.162242 0.164415 0.173742 0.187352 0.198166 0.202982 0.213494 0.229765 0.255612 0.259190 0.286938 0.297539 0.306266 0.315175 0.322830 0.336998 0.348930 0.358258 0.366144 0.373462 0.386509 0.390893 0.411230 0.416671 0.425257 0.437259 0.471825 0.488229 0.511933 0.544420 0.556377 0.573272 0.602086 0.602975 0.624932 0.641796 0.650920 0.701240 0.726403 0.732662 0.736516 0.761004 0.795288 0.812346 0.822880 0.826408 0.836545 0.855216 0.875431 0.884053 0.920035 0.942857 0.951646 0.968585 0.987623 0.993295 1.016104 1.028489 1.062442 1.089330 1.128618 1.143101 1.149059 1.158302 1.193242 1.247078 1.312343 1.332186 1.349931 1.444602 1.529835 1.690940 1.740145 1.749358 4.562140 4.586272 4.674800 6.125874 22.378710 22.460697 22.536940 22.572360 22.618857 22.672510 41.355096 41.396138 41.458187 41.501419 41.523254 41.525650 166.467997 106.133786 29.117894 29.117733 29.117854 29.118202 29.118728 29.118587 15.958318 15.958709 15.959074 15.958239 15.956586 15.957109 15.610497 14.678032 14.677469 14.675338 2.498368 2.602804 2.759625 2.499189 2.607780 2.867299 1.597229 1.768559 1.769103 2.050535 1.813375 1.663898 1.978943 1.306971 1.816225 1.346122 1.613292 1.301605 1.329686 1.653534 1.927662 1.411466 2.054508 1.435903 1.542277 2.333187 1.483602 2.171399 1.360925 2.251238 2.258538 2.181437 2.112320 2.143005 2.268304 2.336338 1.219145 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105.845207 431.339682 1.023904654307D+03 PT5071.300S Sun Mar 4 12:35:22 2018 Mulliken charges: 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 P O O O O O O C C C C C C H H H H H H H H H H H H H 1.440814 -0.288384 -0.555778 -0.442437 -0.697216 -0.698046 -0.597404 -0.104189 -0.297566 -0.329545 -0.278463 -0.098163 -0.573914 0.247713 0.271365 0.262061 0.222645 0.219100 0.355459 0.205935 0.209355 0.253568 0.413398 0.413848 0.225629 0.220214 0.00000 -18.76910 -18.76197 -9.96532 -9.96402 -9.95483 -9.94623 -9.91626 -9.90586 -6.51382 -4.73033 -4.73014 -4.72953 -1.01175 -0.95920 -0.95707 -0.93958 -0.92794 -0.90280 -0.72918 -0.70451 -0.64885 -0.61117 -0.59593 -0.54779 -0.51993 -0.51193 -0.48893 -0.46509 -0.44207 -0.43438 -0.43036 -0.41398 -0.41203 -0.39124 -0.37550 -0.37319 -0.36403 -0.34488 -0.33508 -0.33245 -0.31992 -0.31234 -0.30224 -0.28299 -0.27970 -0.27792 -0.26557 -0.26005 -0.24350 -0.22580 -0.21293 -0.08069 -0.04140 -0.00837 -0.00194 0.03893 0.04179 0.06061 0.06813 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H 1S|2S 0.74225 1.22732 0.95369 1.02804 1.04898 0.19568 1.82929 1.82836 1.83093 0.16582 0.16595 0.16459 0.54663 0.53686 0.57769 0.30467 0.29219 0.15929 1.13240 0.85938 0.94293 0.92304 1.04706 1.21311 1.14626 0.25331 0.37394 0.40690 1.13241 0.85942 0.93323 0.96570 1.19062 1.09891 1.11694 0.45676 0.40952 0.40354 1.13236 0.85946 0.94638 0.91753 1.14885 1.11953 1.16658 0.37524 0.40814 0.37463 1.13235 0.85952 0.93699 0.95242 1.15024 1.15039 1.14217 0.42909 0.46970 0.45753 1.13239 0.85948 0.93977 0.95196 1.18820 1.10190 1.14047 0.47628 0.39600 0.48499 1.13276 0.85899 0.97322 0.99619 1.15144 1.17888 0.97400 0.47499 0.48754 0.35499 1.17444 0.81401 0.74524 0.54935 0.83522 0.82466 0.89089 0.02473 0.09394 0.15865 1.17446 0.81411 0.75271 0.63126 0.91309 0.90768 0.75203 0.15448 0.11977 0.06193 1.17443 0.81415 0.74853 0.60761 0.84299 0.86413 0.87756 0.07991 0.13778 0.13195 1.17441 0.81419 0.74839 0.63210 0.77853 0.93521 0.87840 0.06011 0.15024 0.11741 1.17449 0.81415 0.76607 0.44187 0.79065 0.88363 0.89823 0.15318 0.04592 0.09158 1.17447 0.81431 0.75751 0.57495 0.81317 0.88425 0.90777 0.25257 0.14719 0.23610 0.51482 0.24336 0.51093 0.22545 0.50732 0.23035 0.51328 0.26712 0.51160 0.28106 0.47963 0.15927 0.51353 0.28873 0.51106 0.29122 0.51273 0.25196 0.46628 0.12786 0.46786 0.13420 0.51253 0.26521 0.51256 0.27016 Mulliken charges: 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 P O O O O O O C C C C C C H H H H H H H H H H H H H 1.401765 -0.298320 -0.567046 -0.448704 -0.680393 -0.671447 -0.582990 -0.111148 -0.281528 -0.279030 -0.289005 -0.059788 -0.562295 0.241816 0.263626 0.262334 0.219603 0.207346 0.361103 0.197737 0.197718 0.235311 0.405861 0.397944 0.222253 0.217278 0.00000 -8.94447447e-01 -9.85334023e-01 -5.46400164e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2735 -2.5045 -1.3888 3.6565 -82.2090 -86.0314 -87.5771 -3.6357 -11.7959 2.6084 3.0635 -0.7589 -2.3046 -3.6357 -11.7959 2.6084 -54.3613 -29.9506 -22.9540 -32.6284 -11.5848 -49.5610 -40.0184 24.5954 -2.9529 22.4387 -3474.0097 -1346.1670 -371.5781 57.1120 -187.6261 57.6933 -2.1965 -87.2846 32.6988 -739.5326 -673.7026 -276.4049 123.7769 -41.4238 73.4663 0 -1028.0745642 9.071E-9 1.435E-5 2.2776033,-0.5642107,-1.7133925,-2.7030575,-8.7699538,1.9392489 C01 [X(C6H13O6P1)] -0.8944474 -0.985334 -0.5464002 @ -0.000014835 0.000016706 -0.000072241 -0.000014046 -0.000002992 0.000011052 -0.000011677 -0.000010694 -0.000029733 -0.000005068 0.000000935 0.000008921 -0.000020744 -0.000030701 0.000026240 -0.000000786 0.000013758 0.000006569 0.000028985 -0.000015082 0.000041309 -0.000008541 -0.000007366 -0.000015438 0.000023174 -0.000007371 0.000006613 0.000012421 -0.000004041 0.000004331 0.000009789 0.000009698 -0.000000363 -0.000005084 -0.000017416 -0.000001921 -0.000015588 0.000001754 0.000010759 0.000004341 0.000003704 -0.000000614 -0.000004713 0.000003231 -0.000000204 -0.000004653 0.000003741 0.000001594 -0.000002708 -0.000002984 0.000003801 0.000005221 0.000000050 -0.000001123 0.000008024 -0.000002450 0.000002040 0.000002819 0.000007790 0.000005758 0.000003694 0.000003243 0.000006785 0.000003517 0.000004123 0.000006394 -0.000003861 0.000026781 -0.000016390 -0.000001746 0.000000890 -0.000002842 0.000004174 0.000006202 0.000001612 0.000007890 -0.000001510 -0.000002909 199.03436099999993 AuxInfo=1/0/N:13,12,11,10,9,8,4,5,6,7,2,3,1/E:(8,9)/CRV:1.3,2.3,10.1,13.4/rA:26P4OOOOOO1CCCCC3C3HHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s3s8;s2s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000266027 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H13O6P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.03436099999993 0 1 AuxInfo=1/0/N:13,12,11,10,9,8,4,5,6,7,2,3,1/E:(8,9)/CRV:1.3,2.3,10.1,13.4/rA:26P4OOOOOO1CCCCC3C3HHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s3s8;s2s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3189.inp" -scrdir="/scratch/" chk=000266027-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000266027 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 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 0 0 1 1 1 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 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| 0.000241 0.000064 0.117024 0.033598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.560512e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 965.3594123998 164 376 164 56 56 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.03436099999993 AuxInfo=1/0/N:13,12,11,10,9,8,4,5,6,7,2,3,1/E:(8,9)/CRV:1.3,2.3,10.1,13.4/rA:26P4OOOOOO1CCCCC3C3HHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s3s8;s2s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.845488 0.000000 1.701261 3.565235 0.000000 4.404614 3.718856 2.783130 0.000000 1.712244 5.729718 2.607873 4.698304 0.000000 1.733435 4.677913 2.762668 5.435325 2.608689 0.000000 1.579583 5.851324 2.744741 5.216401 2.856100 2.804682 0.000000 4.030646 2.418621 2.394800 1.466662 4.451635 4.616903 5.114932 0.000000 2.790962 2.911746 1.503281 2.471507 3.069381 3.257319 4.139701 1.530132 0.000000 4.519602 1.468820 2.950564 2.460526 5.399862 4.887617 5.363545 1.539446 2.555384 0.000000 5.828854 1.474074 4.686961 4.897441 6.938024 5.516089 6.607467 3.765624 4.301722 2.444040 0.000000 6.565930 2.411849 5.650527 6.115599 7.581747 5.868286 7.458436 4.820835 5.101446 3.744743 1.506468 0.000000 7.078905 3.572995 6.417726 7.248201 8.218493 6.174254 7.827216 5.967352 6.062333 4.849383 2.532377 1.355487 0.000000 4.894888 2.659730 3.360539 2.060316 5.066904 5.302449 6.105071 1.104021 2.147287 2.168337 4.025439 4.885455 6.138170 0.000000 3.046843 3.896054 2.122959 2.747588 2.680881 3.628389 4.463389 2.190221 1.102592 3.517990 5.331053 6.046509 7.026524 2.481163 0.000000 3.028690 2.526144 2.142097 3.431784 3.422293 2.861420 4.458771 2.187045 1.103109 2.763577 3.857053 4.378546 5.259921 2.560256 1.825313 0.000000 5.546473 2.134758 3.922478 2.674332 6.376588 5.994833 6.297224 2.170531 3.501498 1.110003 2.708952 4.067354 5.234590 2.484938 4.342026 3.784330 0.000000 4.062853 2.130525 2.618908 2.750316 5.213928 4.575308 4.627429 2.189180 2.827625 1.111090 2.736368 4.120644 5.003468 3.094580 3.847872 3.102612 1.808142 0.000000 3.792172 4.061381 2.278678 0.993723 4.229132 5.037833 4.395459 1.999884 2.533844 2.769797 5.163313 6.429611 7.445938 2.864562 2.851884 3.551989 3.154448 2.659630 0.000000 5.542770 2.134631 4.553949 5.124839 6.862400 5.277961 6.084411 4.137952 4.531656 2.729733 1.111637 2.171398 2.682355 4.646129 5.622162 4.151837 3.098036 2.550913 5.184764 0.000000 6.650718 2.115097 5.344047 4.998886 7.719552 6.512215 7.378401 4.054258 4.916069 2.663635 1.114922 2.163778 3.190605 4.196244 5.903289 4.636688 2.446426 3.065310 5.369889 1.800947 0.000000 6.975382 2.650717 6.001952 6.230319 7.779206 6.247617 8.034317 4.878791 5.190302 4.040234 2.208975 1.098692 2.134834 4.698133 6.010595 4.428960 4.296973 4.654944 6.682888 3.119938 2.632752 0.000000 2.323005 6.535255 3.528005 5.683687 0.989517 2.826538 3.212408 5.399356 3.967204 6.315859 7.702374 8.234143 8.775046 5.968640 3.541987 4.166528 7.318882 6.112579 5.210710 7.600983 8.542081 8.424899 0.000000 2.326406 4.762669 3.272055 5.949818 3.511007 0.991244 2.944425 5.092840 3.895449 5.073364 5.349334 5.640215 5.751377 5.833107 4.443133 3.417883 6.162538 4.633264 5.517901 4.956147 6.385188 6.158314 3.691362 0.000000 7.847343 4.448418 7.283905 8.159648 8.894200 6.775855 8.656959 6.820349 6.832946 5.807181 3.529867 2.142445 1.095385 6.888075 7.728546 5.940531 6.191423 6.034272 8.397756 3.774256 4.118693 2.486489 9.382031 6.352256 0.000000 6.971897 3.951629 6.417519 7.437968 8.279904 6.122544 7.510065 6.259698 6.318298 5.033874 2.800770 2.146207 1.097358 6.603758 7.341481 5.590689 5.444619 4.946728 7.504751 2.492957 3.465834 3.120428 8.822578 5.559225 1.866997 0.000000 C6H13O6P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 199.03436099999993 AuxInfo=1/0/N:13,12,11,10,9,8,4,5,6,7,2,3,1/E:(8,9)/CRV:1.3,2.3,10.1,13.4/rA:26P4OOOOOO1CCCCC3C3HHHHHHHHHHHHH/rB:;s1;;s1;s1;s1;s4;s3s8;s2s8;s2;s11;s12;s8;s9;s9;s10;s10;s4;s11;s11;s12;s5;s6;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8546628 0.3358395 0.2691666 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= 5886 NPrTT= 29231 LenC2= 5258 LenP2D= 16860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 3.44D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 160 160 160 160 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1027.57942251111 -1027.34909912367 0.230323387433 -1027.70581813241 -0.356719008731 -1026.77665639318 0.929161739222 -1028.03834958111 -1.261693187922 -1028.07176654602 -0.033416964915 -1028.07421949755 -0.002452951530 -1028.07448634007 -0.000266842516 -1028.07455245545 -0.000066115381 -1028.07455937470 -0.000006919254 -1028.07458329544 -0.000023920736 -1028.07458139138 0.000001904054 -1028.07458374625 -0.000002354867 -1028.07458371385 0.000000032402 -1028.07458378263 -0.000000068784 -1028.07458378432 -0.000000001689 -1028.07458378450 -0.000000000176 -1028.07458378448 0.000000000014 -1028.07458378450 -0.000000000013 -1028.07458378 19 1.023904543929e+03 -4.353961029228e+03 1.336622489115e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 402653184 MDV= 311014440 LenX= 311014440 LenY= 310987103 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= 13530 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790965. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.47D-15 1.23D-09 XBig12= 1.50D+02 6.19D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.47D-15 1.23D-09 XBig12= 4.17D+01 1.52D+00. 78 vectors produced by pass 2 Test12= 7.47D-15 1.23D-09 XBig12= 1.43D-01 5.84D-02. 78 vectors produced by pass 3 Test12= 7.47D-15 1.23D-09 XBig12= 7.14D-05 7.83D-04. 49 vectors produced by pass 4 Test12= 7.47D-15 1.23D-09 XBig12= 6.97D-09 7.72D-06. 6 vectors produced by pass 5 Test12= 7.47D-15 1.23D-09 XBig12= 5.29D-13 1.00D-07. 1 vectors produced by pass 6 Test12= 7.47D-15 1.23D-09 XBig12= 9.62D-17 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.008 9.716 118.541 4.836 -4.653 93.556 157.540 16.613 200.209 17.607 -14.751 181.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.200S Sun Mar 4 12:41:15 2018 -76.54544 -18.81735 -18.81683 -18.81660 -18.77047 -18.76910 -18.76196 -9.96532 -9.96401 -9.95483 -9.94623 -9.91628 -9.90587 -6.51383 -4.73033 -4.73014 -4.72953 -1.01175 -0.95920 -0.95707 -0.93958 -0.92794 -0.90280 -0.72918 -0.70451 -0.64885 -0.61118 -0.59593 -0.54779 -0.51993 -0.51193 -0.48893 -0.46509 -0.44207 -0.43438 -0.43036 -0.41398 -0.41204 -0.39124 -0.37550 -0.37319 -0.36403 -0.34489 -0.33508 -0.33245 -0.31992 -0.31234 -0.30224 -0.28299 -0.27970 -0.27792 -0.26558 -0.26006 -0.24351 -0.22579 -0.21293 -0.08070 -0.04141 -0.00838 -0.00194 0.03893 0.04179 0.06060 0.06813 0.07738 0.09151 0.10447 0.11019 0.11722 0.12097 0.12471 0.14008 0.14559 0.16224 0.16442 0.17374 0.18735 0.19817 0.20298 0.21350 0.22975 0.25561 0.25913 0.28690 0.29752 0.30627 0.31515 0.32283 0.33700 0.34894 0.35826 0.36613 0.37346 0.38651 0.39085 0.41122 0.41668 0.42526 0.43727 0.47182 0.48823 0.51193 0.54440 0.55637 0.57327 0.60207 0.60298 0.62494 0.64180 0.65091 0.70125 0.72639 0.73267 0.73651 0.76100 0.79528 0.81233 0.82288 0.82641 0.83654 0.85521 0.87540 0.88406 0.92003 0.94286 0.95165 0.96857 0.98762 0.99329 1.01609 1.02849 1.06244 1.08932 1.12861 1.14310 1.14905 1.15829 1.19323 1.24708 1.31235 1.33218 1.34994 1.44459 1.52984 1.69095 1.74015 1.74936 4.56213 4.58628 4.67480 6.12588 22.37870 22.46070 22.53694 22.57236 22.61886 22.67250 41.35509 41.39613 41.45818 41.50143 41.52326 41.52564 166.46800 1-A. Mulliken charges: 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 P O O O O O O C C C C C C H H H H H H H H H H H H H 1.401769 -0.298317 -0.567120 -0.448690 -0.680390 -0.671450 -0.582982 -0.111232 -0.281411 -0.278876 -0.289148 -0.059768 -0.562332 0.241825 0.263584 0.262331 0.219561 0.207346 0.361100 0.197741 0.197745 0.235322 0.405868 0.397947 0.222271 0.217305 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 P O O O O O O C C C C C C 1.401769 -0.298317 -0.567120 -0.087590 -0.274522 -0.273503 -0.582982 0.130593 0.244504 0.148031 0.106338 0.175554 -0.122756 0.00000 -7.95350355e-01 -1.06995915e+00 -5.40530444e-01 1.14007634e+02 9.71642610e+00 1.18541383e+02 4.83570762e+00 -4.65335623e+00 9.35562551e+01 -8.3967 -6.6488 -0.0020 -0.0011 -0.0007 4.8934 10.0398 26.3712 46.0545 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0093 26.2747 46.0520 48.6954 89.2813 96.9037 107.7427 128.0110 144.1677 164.7616 184.5412 236.4284 257.8691 288.1578 297.7713 327.3407 350.7284 371.4189 388.3759 405.2074 440.4683 458.7753 478.2427 548.9578 633.7027 658.6482 728.5239 759.3968 839.2760 900.0671 903.8649 933.9811 939.9067 953.2993 975.8521 997.3635 1003.9410 1010.2566 1016.1396 1043.3590 1080.4102 1090.5927 1125.0980 1150.5100 1177.9367 1210.4964 1222.2804 1243.2061 1279.2276 1314.4764 1335.8910 1347.6202 1373.4319 1391.1369 1434.8551 1455.1934 1465.3889 1479.9202 1665.5600 2908.8355 2949.3551 2970.8885 3006.9450 3031.7963 3060.5094 3090.3806 3113.8169 3118.5309 3200.5615 3528.2339 3594.5497 3615.9094 5.7750 6.7140 5.1996 2.0969 4.5267 4.3717 6.1940 2.9270 3.3683 1.7992 2.3317 2.8043 2.7293 3.0887 4.2872 5.5233 4.5069 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