Gaussian 09 GINC-KIMIK2034 CBGUSER 000227808 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,14,12,11,15,10,9,8,7,13,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:29OOOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s8s10;s9s10;s4s5s10;s1;s2s6;s3;s15;s11;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6140.inp" -scrdir="/scratch/" chk=000227808.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227808 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 6 7 7 8 9 10 10 10 11 12 14 14 14 15 16 16 16 17 17 17 7 14 8 15 9 16 13 29 13 15 8 9 11 12 11 12 13 18 19 20 21 22 17 23 24 25 26 27 28 1.3784 1.4589 1.394 1.4057 1.387 1.4573 1.3791 0.9961 1.2096 1.1991 1.4123 1.4145 1.3964 1.4003 1.4031 1.4005 1.4813 1.0943 1.0951 1.096 1.0937 1.0955 1.4856 1.0958 1.0937 1.0954 1.1034 1.102 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 7 8 9 13 1 1 8 2 2 7 3 3 7 11 11 12 8 8 10 9 9 10 4 4 5 1 1 1 20 20 21 2 2 6 3 3 3 23 23 24 15 15 15 26 26 27 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 16 29 8 9 9 7 11 11 7 12 12 12 13 13 10 18 18 10 19 19 5 10 10 20 21 22 21 22 22 6 17 17 23 24 25 24 25 25 26 27 28 27 28 28 114.1887 119.335 113.7375 112.0501 117.9955 123.7471 118.116 119.9464 118.1638 121.6914 122.2897 116.7083 120.8558 121.0823 117.8226 121.0914 118.7794 120.3434 120.8695 119.4354 119.709 120.8553 119.2699 111.4571 129.273 111.0007 108.826 101.7835 111.5004 111.8024 111.5027 121.9874 106.8461 131.1551 110.7461 109.1776 102.0 111.3235 111.8449 111.3631 112.6159 110.8546 110.5159 107.8987 107.3814 107.3583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D50 14 14 7 7 7 15 15 8 8 16 16 9 9 9 29 29 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 12 12 13 13 11 11 13 13 11 11 12 12 2 2 2 6 6 6 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 7 7 14 14 14 8 8 15 15 9 9 16 16 16 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 8 9 20 21 22 7 11 6 17 7 12 23 24 25 5 10 2 11 2 11 3 12 3 12 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 4 5 4 5 26 27 28 26 27 28 122.2757 -62.1348 53.2485 -69.8205 172.3578 83.5003 -101.5301 5.3099 -175.7922 -67.0109 117.3516 55.4303 -67.4875 174.5935 0.1035 -179.9711 -8.7072 176.5054 175.4504 0.6629 7.2366 -177.3032 -177.1788 -1.7187 -173.7186 5.2846 1.1584 -179.8384 176.635 -3.5366 0.9307 -179.2409 -1.9883 179.014 178.6948 -0.303 0.9618 -178.8646 -179.7437 0.4299 177.5253 -2.5588 -1.7916 178.1244 -5.4404 -126.4364 114.6536 173.3182 52.3222 -66.5879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 174 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7195 LenP2D= 23790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.26D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00575 0.00717 0.00987 0.01006 0.01253 0.01566 0.01753 0.01946 0.01967 0.01999 0.02052 0.02064 0.02084 0.02101 0.02127 0.03120 0.04125 0.04829 0.05911 0.07552 0.08073 0.09992 0.10067 0.10598 0.10694 0.14524 0.15079 0.15863 0.15983 0.15992 0.16001 0.16024 0.16041 0.16112 0.16149 0.16481 0.17709 0.20712 0.22019 0.23479 0.23571 0.24144 0.24859 0.24946 0.25000 0.25040 0.25329 0.26030 0.26480 0.27190 0.30690 0.33345 0.33419 0.33810 0.33938 0.34113 0.34193 0.34213 0.34240 0.34267 0.34321 0.34386 0.34485 0.35527 0.37195 0.38589 0.40308 0.42131 0.42998 0.44860 0.44927 0.45282 0.45632 0.46832 0.47397 0.48270 0.49994 0.50997 0.86765 1.03007 RFO step: Lambda=-7.71715999D-09. 1 2 0.00076663 0.00000056 0.00000052 0.00000006 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 R26 R27 R28 R29 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 A42 A43 A44 A45 A46 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 D50 2.64603 2.81215 2.68775 2.70609 2.66962 2.80787 2.65529 1.87931 2.37236 2.34400 2.68563 2.69733 2.64712 2.65707 2.67912 2.67706 2.80493 2.06652 2.06435 2.08488 2.08839 2.07837 2.85096 2.08793 2.08917 2.07903 2.08315 2.07749 2.08759 2.01382 2.05906 1.99171 1.89483 2.06362 2.15151 2.06757 2.08531 2.07580 2.11897 2.11144 2.06984 2.10133 2.09823 2.05674 2.12810 2.08334 2.10399 2.09574 2.09421 2.08262 2.10629 2.12060 1.96486 2.19773 1.93451 1.91172 1.83262 1.92301 1.93653 1.92362 2.14628 1.90252 2.23433 1.93837 1.91678 1.83810 1.91631 1.93159 1.92149 1.92941 1.91682 1.90788 1.92685 1.87515 1.90710 2.14929 -1.02610 0.97842 -1.14710 3.07071 1.14671 -2.07824 0.15099 -3.00159 -1.15759 2.02025 1.00445 -1.11859 3.09616 0.00052 3.14135 -0.05376 -3.10988 3.11998 0.06386 -0.00753 3.09716 3.10020 -0.07830 -3.06371 0.06116 -0.00714 3.11773 -3.14106 -0.01215 0.03657 -3.11770 -0.03640 3.12183 3.12128 -0.00367 0.02165 -3.10709 -3.13671 0.01774 3.13177 -0.01062 0.00656 -3.13583 -0.79592 -2.92631 1.26471 2.33398 0.20359 -1.88857 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00001 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00010 0.00002 0.00013 -0.00003 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00010 -0.00008 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00004 0.00004 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00015 -0.00005 -0.00009 0.00007 0.00008 -0.00017 -0.00034 -0.00025 0.00035 0.00037 0.00035 -0.00007 -0.00012 0.00023 0.00045 0.00052 0.00063 -0.00014 -0.00014 -0.00011 0.00001 -0.00001 0.00004 0.00009 -0.00004 0.00001 -0.00002 -0.00013 0.00007 -0.00004 0.00008 0.00007 0.00003 0.00002 -0.00006 -0.00008 0.00005 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 0.00106 0.00091 0.00120 0.00130 0.00114 0.00143 0.00004 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 -0.00005 -0.00003 0.00004 0.00000 0.00003 -0.00005 0.00002 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00001 0.00001 -0.00004 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00010 -0.00008 0.00000 -0.00042 -0.00045 -0.00005 -0.00006 -0.00008 0.00007 0.00009 0.00004 0.00000 0.00024 0.00020 -0.00015 -0.00014 -0.00014 0.00000 0.00001 -0.00004 -0.00006 0.00000 -0.00002 0.00006 0.00011 0.00003 0.00007 -0.00005 0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00007 -0.00004 0.00004 -0.00001 0.00005 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00002 0.00002 0.00049 0.00034 0.00036 0.00045 0.00030 0.00032 0.00009 -0.00004 0.00000 0.00000 -0.00008 -0.00004 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00015 -0.00001 0.00017 -0.00002 0.00004 -0.00007 0.00004 -0.00003 0.00002 0.00001 0.00011 -0.00007 -0.00004 0.00002 0.00000 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00005 0.00005 -0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00016 -0.00002 -0.00015 0.00017 0.00000 -0.00016 -0.00075 -0.00070 0.00030 0.00031 0.00027 0.00000 -0.00003 0.00027 0.00046 0.00076 0.00083 -0.00029 -0.00028 -0.00026 0.00001 0.00000 0.00000 0.00003 -0.00005 -0.00001 0.00004 -0.00003 0.00010 0.00003 0.00003 0.00008 0.00000 0.00004 -0.00008 -0.00007 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 0.00004 0.00003 0.00155 0.00125 0.00155 0.00175 0.00144 0.00175 2.64612 2.81211 2.68775 2.70609 2.66954 2.80783 2.65530 1.87932 2.37237 2.34400 2.68562 2.69730 2.64711 2.65711 2.67913 2.67705 2.80491 2.06651 2.06435 2.08489 2.08839 2.07838 2.85094 2.08792 2.08917 2.07903 2.08310 2.07748 2.08764 2.01368 2.05905 1.99188 1.89481 2.06366 2.15144 2.06761 2.08528 2.07583 2.11897 2.11155 2.06977 2.10129 2.09825 2.05674 2.12809 2.08330 2.10402 2.09574 2.09422 2.08260 2.10630 2.12057 1.96488 2.19774 1.93452 1.91177 1.83266 1.92297 1.93648 1.92361 2.14629 1.90252 2.23432 1.93840 1.91677 1.83809 1.91630 1.93160 1.92148 1.92957 1.91680 1.90773 1.92702 1.87515 1.90694 2.14853 -1.02680 0.97872 -1.14679 3.07098 1.14670 -2.07827 0.15126 -3.00113 -1.15683 2.02108 1.00417 -1.11887 3.09590 0.00053 3.14135 -0.05375 -3.10984 3.11993 0.06384 -0.00748 3.09713 3.10029 -0.07827 -3.06368 0.06124 -0.00714 3.11777 -3.14114 -0.01222 0.03655 -3.11771 -0.03639 3.12180 3.12131 -0.00369 0.02165 -3.10710 -3.13672 0.01771 3.13180 -0.01060 0.00661 -3.13580 -0.79437 -2.92507 1.26627 2.33573 0.20503 -1.88682 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.003677 0.000767 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.310712e-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 R26 R27 R28 R29 1 1 2 2 3 3 4 4 5 6 7 7 8 9 10 10 10 11 12 14 14 14 15 16 16 16 17 17 17 7 14 8 15 9 16 13 29 13 15 8 9 11 12 11 12 13 18 19 20 21 22 17 23 24 25 26 27 28 1.4002 1.4881 1.4223 1.432 1.4127 1.4859 1.4051 0.9945 1.2554 1.2404 1.4212 1.4274 1.4008 1.4061 1.4177 1.4166 1.4843 1.0936 1.0924 1.1033 1.1051 1.0998 1.5087 1.1049 1.1055 1.1002 1.1024 1.0994 1.1047 -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 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 A42 A43 A44 A45 A46 7 8 9 13 1 1 8 2 2 7 3 3 7 11 11 12 8 8 10 9 9 10 4 4 5 1 1 1 20 20 21 2 2 6 3 3 3 23 23 24 15 15 15 26 26 27 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 16 29 8 9 9 7 11 11 7 12 12 12 13 13 10 18 18 10 19 19 5 10 10 20 21 22 21 22 22 6 17 17 23 24 25 24 25 25 26 27 28 27 28 28 115.3836 117.9756 114.1168 108.566 118.2369 123.2725 118.4632 119.4797 118.9348 121.4078 120.9764 118.5933 120.3975 120.2196 117.8424 121.9314 119.3663 120.5497 120.0771 119.9894 119.3251 120.6814 121.5013 112.5781 125.9206 110.839 109.5336 105.0013 110.1804 110.9553 110.2153 122.9729 109.0062 128.0175 111.0607 109.8233 105.3152 109.7966 110.6718 110.0933 110.5468 109.8257 109.3136 110.4004 107.4382 109.2688 -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 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 14 14 7 7 7 15 15 8 8 16 16 9 9 9 29 29 1 1 9 9 1 1 8 8 2 2 7 7 3 3 7 7 12 12 13 13 11 11 13 13 11 11 12 12 2 2 2 6 6 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 7 7 14 14 14 8 8 15 15 9 9 16 16 16 13 13 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 8 9 20 21 22 7 11 6 17 7 12 23 24 25 5 10 2 11 2 11 3 12 3 12 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 4 5 4 5 26 27 28 26 27 123.1451 -58.7912 56.0592 -65.7242 175.9387 65.7014 -119.0742 8.6509 -171.9783 -66.3252 115.7521 57.5508 -64.0905 177.3967 0.0297 179.9862 -3.08 -178.1827 178.7615 3.6587 -0.4313 177.4541 177.6283 -4.4863 -175.5378 3.5042 -0.409 178.633 -179.9694 -0.696 2.0955 -178.6312 -2.0857 178.8677 178.8364 -0.2102 1.2404 -178.023 -179.7204 1.0162 179.4372 -0.6086 0.3761 -179.6697 -45.6026 -167.6653 72.4628 133.7275 11.6648 -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|-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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,14,12,11,15,10,9,8,7,13,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:29OOOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s8s10;s9s10;s4s5s10;s1;s2s6;s3;s15;s11;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761380 0.000000 2.924931 4.878528 0.000000 6.344345 6.013387 4.892697 0.000000 6.476677 5.175567 6.022100 2.235276 0.000000 3.395361 2.280317 5.475904 6.745372 6.005403 0.000000 1.378389 2.429718 2.453685 4.987784 5.132502 3.345621 0.000000 2.392118 1.394007 3.715097 4.773500 4.310364 2.733020 1.412327 0.000000 2.463121 3.703954 1.386987 4.110804 4.846108 4.450031 1.414485 2.424524 0.000000 4.190201 3.671438 3.659847 2.364461 2.434318 4.582353 2.814089 2.409384 2.418608 0.000000 3.685138 2.393868 4.197866 3.652788 2.918214 3.507667 2.452875 1.396366 2.813150 1.403124 0.000000 3.729872 4.189586 2.372858 2.710550 3.658162 4.978943 2.448137 2.798825 1.400310 1.400459 2.441106 0.000000 5.670381 4.861038 4.881496 1.379109 1.209644 5.690650 4.294955 3.751645 3.785907 1.481275 2.470439 2.509579 0.000000 1.458866 3.788778 3.037396 7.008071 7.332271 4.784567 2.382465 3.473238 3.052779 5.018453 4.677323 4.365217 6.466936 0.000000 3.223511 1.405705 5.606220 6.890405 5.989776 1.199147 3.229725 2.416465 4.521327 4.598054 3.337291 5.085425 5.738647 4.436308 0.000000 3.104360 5.389944 1.457321 5.855444 6.964372 5.423090 3.067936 4.370541 2.382194 4.616165 5.014518 3.413707 5.846891 3.381826 5.784093 0.000000 4.195269 2.322346 6.842520 8.174402 7.073236 2.447359 4.445008 3.645690 5.813076 5.877857 4.537756 6.421779 6.955178 5.142951 1.485570 7.035319 0.000000 4.556845 2.624531 5.292088 4.031762 2.642876 3.689511 3.442151 2.165956 3.907469 2.177620 1.094344 3.434688 2.681733 5.571469 3.429267 6.080667 4.438341 0.000000 4.621312 5.284441 2.583390 2.365147 3.955967 5.984968 3.436563 3.893945 2.163375 2.175722 3.435726 1.095130 2.746768 5.101616 6.160696 3.600883 7.512307 4.343196 0.000000 2.115552 4.534603 2.307628 6.675759 7.325776 5.494882 2.632013 3.915069 2.751628 4.953677 4.922604 4.044101 6.344714 1.096006 5.270186 2.780073 6.118629 5.915941 4.581544 0.000000 2.086685 3.605852 3.705980 7.117572 7.243843 5.057802 2.720798 3.482025 3.502448 5.093189 4.632796 4.637377 6.479950 1.093708 4.460881 4.326170 4.966785 5.415991 5.423988 1.809999 0.000000 1.995270 4.368157 3.805991 8.007687 8.307461 5.034290 3.233340 4.270984 3.965282 5.987819 5.564956 5.328871 7.456279 1.095481 4.737861 3.780953 5.278436 6.416205 6.049461 1.814709 1.809590 0.000000 2.403448 4.865466 2.110877 6.455728 7.260477 4.734912 2.779374 4.072782 2.638913 4.876882 4.966912 3.875768 6.228516 2.825713 5.089293 1.095763 6.254557 5.983678 4.316580 2.540034 3.862949 3.016164 0.000000 3.784524 5.724119 2.089780 5.521985 6.721311 5.460644 3.516946 4.626748 2.704639 4.533110 5.058555 3.385323 5.613324 4.333514 6.007261 1.093716 7.361216 6.077981 3.434730 3.816247 5.248588 4.741745 1.807901 0.000000 3.864707 6.328722 1.996871 6.555941 7.844851 6.448453 3.979598 5.338967 3.240606 5.513491 5.991965 4.218410 6.689056 3.771891 6.761105 1.095402 7.943522 7.074269 4.221876 2.968312 4.717726 4.046923 1.814898 1.808029 0.000000 4.409075 2.342827 7.003714 8.205479 7.028457 3.311216 4.593583 3.734020 5.955746 5.923359 4.567719 6.519001 6.959610 5.132957 2.164501 7.389962 1.103388 4.409371 7.611628 6.115151 4.725462 5.359486 6.672204 7.811584 8.253122 0.000000 5.185362 3.120685 7.727933 8.620548 7.316465 2.802169 5.322348 4.384008 6.634075 6.421570 5.054463 7.109002 7.349781 6.211989 2.141708 7.884415 1.101996 4.753728 8.188838 7.164381 6.054992 6.344348 7.118918 8.104574 8.836630 1.783046 0.000000 4.213241 3.038399 7.045748 8.952990 8.019749 2.867567 4.784800 4.274624 6.182348 6.616954 5.347642 6.978987 7.799525 5.036252 2.138071 7.078279 1.102778 5.393374 8.053797 6.074373 4.939536 4.940481 6.183238 7.476471 7.910314 1.777800 1.776415 0.000000 7.319011 6.821790 5.865592 0.996098 2.348198 7.530334 5.954631 5.645544 5.106701 3.250409 4.432545 3.706423 1.981312 7.986968 7.678990 6.810841 8.927755 4.630995 3.307350 7.655358 8.059596 8.993951 7.431592 6.426523 7.486653 8.938687 9.301285 9.757327 0.000000 0.5433250 0.3672107 0.2415373 -18.76201 -10.03813 -10.03463 -9.97986 -9.97663 -9.97343 -9.94995 -9.94648 -9.93213 -9.92079 -9.91827 -9.91020 -1.04074 -1.03269 -0.99907 -0.97704 -0.96377 -0.94397 -0.80277 -0.72640 -0.71358 -0.68624 -0.65957 -0.63540 -0.60260 -0.59501 -0.54303 -0.53102 -0.48700 -0.48082 -0.45519 -0.44993 -0.44624 -0.43170 -0.42679 -0.42113 -0.41659 -0.40919 -0.40765 -0.39650 -0.39517 -0.38180 -0.36558 -0.36325 -0.35006 -0.34502 -0.33538 -0.32716 -0.31815 -0.30301 -0.27710 -0.27453 -0.27196 -0.24866 -0.23873 -0.23264 -0.22039 -0.21827 -0.08448 -0.04983 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41.46520 41.51638 41.53596 41.55217 41.55508 41.57056 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81148 -18.80254 -18.80147 -18.79247 -18.77029 -18.76201 -10.03813 -10.03463 -9.97986 -9.97663 -9.97343 -9.94995 -9.94648 -9.93213 -9.92079 -9.91827 -9.91020 -1.04074 -1.03269 -0.99907 -0.97704 -0.96377 -0.94397 -0.80277 -0.72640 -0.71358 -0.68624 -0.65957 -0.63540 -0.60260 -0.59501 -0.54303 -0.53102 -0.48700 -0.48082 -0.45519 -0.44993 -0.44624 -0.43170 -0.42679 -0.42113 -0.41659 -0.40919 -0.40765 -0.39650 -0.39517 -0.38180 -0.36558 -0.36325 -0.35006 -0.34502 -0.33538 -0.32716 -0.31815 -0.30301 -0.27710 -0.27453 -0.27196 -0.24866 -0.23873 -0.23264 -0.22039 -0.21827 -0.08448 -0.04983 -0.04074 0.00631 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3.672319 7.576148 4.355198 0.000000 2.144723 4.656791 2.341671 6.764185 7.403541 5.157425 2.713211 4.013297 2.808418 5.028261 5.004769 4.091392 6.415947 1.103268 5.111586 2.904210 6.034978 6.000713 4.609145 0.000000 2.129689 3.766015 3.694520 7.076602 7.200642 4.883898 2.764572 3.557349 3.485688 5.071375 4.650731 4.586268 6.439203 1.105127 4.410173 4.420376 5.015060 5.445147 5.345983 1.811004 0.000000 2.066741 4.450222 3.869604 8.114842 8.359225 4.684882 3.322847 4.356851 4.048296 6.067232 5.636876 5.397866 7.529219 1.099828 4.536280 3.968916 5.100502 6.485909 6.108755 1.815143 1.808569 0.000000 2.479951 4.860308 2.146732 6.599357 7.322467 4.164877 2.826874 4.092762 2.711322 4.946279 5.000398 3.950521 6.306751 2.991026 4.777133 1.104885 6.003438 6.008839 4.397892 2.703410 4.017993 3.262833 0.000000 3.832298 5.671800 2.131698 5.651207 6.755524 4.989423 3.518833 4.592967 2.741556 4.557846 5.038109 3.435139 5.655902 4.447871 5.732297 1.105543 7.137433 6.044501 3.516377 3.940895 5.330566 4.946106 1.808423 0.000000 3.932641 6.376892 2.069231 6.716845 7.957949 5.926690 4.048083 5.395224 3.325932 5.606613 6.057578 4.312895 6.794245 3.927319 6.496416 1.100177 7.743786 7.132249 4.325138 3.139743 4.868744 4.255943 1.813667 1.807852 0.000000 4.759827 2.553767 7.337955 8.402557 7.029385 3.238514 4.896044 3.958547 6.257333 6.115003 4.717527 6.769228 7.094926 5.710615 2.158389 7.586815 1.102355 4.480435 7.859999 6.691520 5.509516 5.886895 6.841399 7.858149 8.532136 0.000000 4.718635 3.339322 7.400111 9.162693 8.042083 2.653973 5.166301 4.567432 6.524570 6.833521 5.542241 7.249987 7.949932 5.772223 2.147019 7.291189 1.099359 5.520006 8.310339 6.748844 5.880750 5.695164 6.388743 7.519875 8.184262 1.807941 0.000000 3.839311 2.747141 6.705091 8.833532 7.867122 3.104425 4.464187 4.026455 5.891000 6.437747 5.178247 6.735913 7.662092 4.554293 2.144498 6.833345 1.104704 5.303269 7.805768 5.620271 4.442144 4.472740 5.960760 7.296790 7.645183 1.779167 1.797362 0.000000 7.387532 6.865982 5.998130 0.994490 2.381155 7.826733 5.999129 5.668529 5.170867 3.256211 4.436779 3.765201 1.962962 8.030033 7.863549 6.954418 9.138391 4.605092 3.396729 7.741540 7.996586 9.084716 7.574989 6.569217 7.668328 9.050994 9.884100 9.610908 0.000000 0.5700531 0.3452841 0.2389181 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 41434 LenC2= 7187 LenP2D= 23684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -876.283094124625 -876.205771981801 0.077322142824 -876.490434607883 -0.284662626082 -876.527567519809 -0.037132911926 -876.615931916446 -0.088364396637 -876.618975729990 -0.003043813545 -876.619199810540 -0.000224080550 -876.619291695615 -0.000091885075 -876.619298467307 -0.000006771692 -876.619274514658 0.000023952649 -876.619274137592 0.000000377066 -876.619274866933 -0.000000729342 -876.619274922264 -0.000000055331 -876.619274957931 -0.000000035667 -876.619274959261 -0.000000001330 -876.619274959440 -0.000000000179 -876.619274959412 0.000000000028 -876.619274959420 -0.000000000008 -876.619274959 18 8.736794154261e+02 -4.518290411329e+03 1.535873235734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92436948e-01 -1.04516177e+00 4.77049257e-01 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.004538047 0.002879718 -0.007628100 0.002323207 0.000619501 0.018021865 -0.001833973 -0.005737222 0.007841643 -0.020346531 -0.023902216 -0.003291814 0.004177769 0.072148301 0.006084353 -0.010198673 -0.013025637 -0.066572960 -0.005340161 0.011150283 -0.006336339 -0.012188596 0.001007220 -0.001149045 -0.010463693 0.006856370 0.005836990 -0.008129348 0.010237176 -0.001671412 0.003235152 0.003762817 0.001399808 -0.002455674 -0.005191204 0.000744675 0.002382911 -0.049309238 -0.004061519 0.010591654 -0.005827419 -0.002371977 0.010613921 0.011045548 0.052844932 -0.000437905 -0.011081768 0.003345474 0.019165104 0.011300229 0.005636589 -0.000716007 -0.000580215 0.000733432 0.002578523 0.000831803 0.000635865 -0.002260877 -0.003895342 0.002569866 0.001097658 0.000371998 0.007801910 0.002989640 -0.006090507 0.006685305 0.005392520 -0.000322645 -0.003833971 -0.001604624 -0.000005087 -0.008077390 0.003323561 -0.005505965 -0.007090265 -0.003147808 -0.002143772 -0.002951248 0.000478535 -0.000123496 -0.003103650 0.000553706 -0.001076120 -0.002638783 0.005681962 0.001606887 0.000595767 0.072148301 0.014781115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -876.635420072952 -876.635449149193 -0.000029076241 -876.635434344235 0.000014804958 -876.635427047484 0.000007296752 -876.635435162210 -0.000008114726 -876.635435298629 -0.000000136419 -876.635435385504 -0.000000086875 -876.635435388328 -0.000000002824 -876.635435388492 -0.000000000164 -876.635435388524 -0.000000000032 -876.635435388530 -0.000000000005 -876.635435389 11 8.727176191016e+02 -4.495471808748e+03 1.525128189652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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 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 V V V V V V V V V V V V V V V V V V V V V V V -18.817292 -18.811791 -18.803261 -18.793854 -18.771019 -18.766030 -10.040842 -10.040018 -9.985545 -9.982785 -9.978615 -9.953873 -9.949224 -9.939012 -9.926137 -9.924493 -9.914240 -1.020292 -1.016608 -0.983108 -0.960968 -0.947779 -0.935711 -0.799645 -0.721211 -0.709140 -0.683864 -0.656478 -0.633091 -0.600585 -0.589903 -0.542604 -0.526224 -0.484470 -0.476088 -0.451490 -0.444335 -0.440489 -0.426617 -0.420966 -0.416483 -0.411797 -0.407482 -0.400018 -0.393207 -0.391657 -0.381087 -0.370470 -0.361908 -0.351915 -0.342315 -0.338480 -0.326512 -0.316248 -0.302261 -0.278429 -0.276139 -0.270076 -0.244702 -0.238159 -0.234166 -0.221630 -0.218417 -0.093631 -0.059601 -0.044857 -0.007481 0.015704 0.038629 0.042700 0.069971 0.084637 0.099355 0.104754 0.116164 0.122623 0.131513 0.135871 0.146597 0.151337 0.153359 0.156301 0.158992 0.165704 0.166837 0.172776 0.183752 0.189891 0.207697 0.215867 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29.116657 29.117192 15.958505 15.956746 15.954922 15.955079 15.955351 15.958351 15.958460 15.953905 15.953078 15.953045 15.954813 2.478718 2.505405 2.467968 2.615959 2.819404 2.847084 1.623106 1.722073 1.737250 1.618107 1.641037 1.642432 1.842488 1.732887 1.745497 1.886575 1.541868 1.670154 1.705760 1.591372 1.524494 1.471526 1.620709 1.440782 2.014167 1.595677 1.526487 1.376726 1.316084 1.488576 1.283881 1.727151 1.454364 1.656246 2.142170 1.884150 1.860730 1.872211 2.329378 2.346411 2.082146 2.086642 2.424031 2.314829 1.996538 1.875465 1.912117 1.949076 1.945197 2.189952 2.078223 1.630416 1.977775 2.232972 1.788037 1.412641 1.622731 1.645687 1.257826 1.246097 1.639529 2.053308 1.297929 1.293244 1.347159 1.788718 1.613812 1.410432 1.483917 1.878729 2.303838 1.466372 1.267390 1.750261 1.456575 1.846109 1.597586 1.489569 1.507030 1.370063 1.480158 2.005290 1.323369 2.031465 2.067656 1.464258 1.615143 1.418820 2.320263 1.728729 1.938781 1.811856 2.323361 1.790704 1.970548 2.703173 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85940 0.94075 0.91925 1.09065 1.18277 1.15312 0.30827 0.32261 0.36680 1.13237 0.85930 0.94812 0.90590 1.03575 1.21953 1.17292 0.21958 0.42625 0.37190 1.13234 0.85941 0.94103 0.91865 1.30910 1.00978 1.10492 0.44764 0.24872 0.33450 1.13236 0.85938 0.95235 0.89380 0.98869 1.18701 1.26994 0.21683 0.42117 0.51990 1.13254 0.85916 0.97570 0.85806 1.30174 1.04786 1.02383 0.45503 0.21611 0.37947 1.13255 0.85912 0.97991 0.85553 1.26333 1.04093 1.06906 0.41045 0.34100 0.24938 1.17439 0.81388 0.76586 0.34159 0.80455 0.90865 0.83233 0.03801 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0.47208 0.14176 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 27 28 29 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.275932 -0.291620 -0.306092 -0.441435 -0.249503 -0.201254 0.076378 0.326399 0.307641 0.323518 -0.534477 -0.489242 0.103819 -0.526720 0.271267 -0.527014 -0.748238 0.293777 0.297448 0.263228 0.231417 0.235644 0.256166 0.231351 0.232529 0.253811 0.247526 0.253449 0.386158 0.00000 7.07941539e-01 -9.88489766e-01 4.65579028e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7994 -2.5125 1.1834 3.3092 -82.4867 -94.6924 -100.6226 3.2624 7.9647 1.7272 10.1139 -2.0918 -8.0221 3.2624 7.9647 1.7272 -29.5901 -42.5115 13.0765 58.5465 16.6374 15.7271 -8.3240 -16.5941 -16.0035 -5.8127 -2556.8353 -1972.8984 -412.8942 52.2669 96.7597 136.2513 17.3894 102.6894 -10.0061 -892.8005 -640.6347 -380.9826 -35.2437 46.9516 -2.6137 0 -876.6354354 5.714E-9 9.979E-6 7.5194436,-1.555236,-5.9642075,2.4255145,5.9215461,1.2840951 C01 [X(C11H12O6)] 0.7079415 -0.9884898 0.465579 @ 0.000016177 -0.000019084 -0.000000733 -0.000000006 0.000004127 0.000001733 -0.000006541 0.000018150 -0.000015578 -0.000000999 -0.000001386 0.000001837 -0.000003567 0.000002784 0.000001054 0.000000084 0.000000378 0.000009833 -0.000025042 0.000011252 0.000001550 -0.000006362 -0.000002044 0.000002254 0.000027181 -0.000022750 0.000003875 -0.000003128 -0.000004927 0.000001104 0.000009166 0.000002926 0.000003607 -0.000009114 0.000008493 0.000001831 0.000007619 -0.000008464 -0.000000398 -0.000000977 0.000019379 -0.000009322 0.000007380 0.000001219 -0.000019200 0.000001624 -0.000002180 0.000013117 -0.000021316 0.000039532 -0.000028907 -0.000002641 -0.000000586 -0.000001392 0.000000781 -0.000001428 0.000001268 0.000002149 -0.000002026 0.000002062 0.000000362 -0.000001913 0.000000978 0.000000552 -0.000002848 0.000001582 -0.000001923 -0.000000134 -0.000001052 0.000000111 -0.000001150 0.000000913 0.000000852 -0.000000016 0.000000399 0.000004085 -0.000012922 0.000011349 -0.000001227 -0.000015919 0.000004596 0.000005434 -0.000008863 0.000010018 -0.000000714 0.000000399 0.000001618 228.1140999999999 AuxInfo=1/0/N:17,16,14,12,11,15,10,9,8,7,13,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:29OOOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s8s10;s9s10;s4s5s10;s1;s2s6;s3;s15;s11;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227808 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,14,12,11,15,10,9,8,7,13,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:29OOOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s8s10;s9s10;s4s5s10;s1;s2s6;s3;s15;s11;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7134.inp" -scrdir="/scratch/" chk=000227808-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 000227808 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000145 0.000030 0.047316 0.010404 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.9905560184 194 456 194 63 63 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 29 29 29 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,14,12,11,15,10,9,8,7,13,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:29OOOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s8s10;s9s10;s4s5s10;s1;s2s6;s3;s15;s11;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.784373 0.000000 2.922947 4.926866 0.000000 6.433648 6.106180 5.012466 0.000000 6.500084 5.170251 6.117053 2.322459 0.000000 3.037506 2.350023 5.141003 7.032663 6.365008 0.000000 1.400217 2.456038 2.471592 5.055259 5.138178 3.140156 0.000000 2.421429 1.422297 3.751138 4.836980 4.291819 2.787962 1.421176 0.000000 2.488163 3.749931 1.412703 4.180735 4.884455 4.275406 1.427366 2.447589 0.000000 4.235641 3.727490 3.724720 2.403964 2.442447 4.782085 2.836756 2.433101 2.444406 0.000000 3.716961 2.431669 4.245574 3.704299 2.892684 3.771977 2.461071 1.400797 2.833142 1.417729 0.000000 3.758834 4.239027 2.423640 2.774697 3.707413 4.983313 2.458744 2.818038 1.406063 1.416639 2.457346 0.000000 5.718099 4.915098 4.960172 1.405121 1.255396 5.998582 4.320265 3.774262 3.817613 1.484304 2.485708 2.536591 0.000000 1.488125 3.886120 3.057140 7.065765 7.357671 4.464061 2.441637 3.544422 3.086797 5.059656 4.725270 4.385206 6.501628 0.000000 2.996587 1.432000 5.435268 7.092350 6.192270 1.240393 3.105727 2.446301 4.436342 4.732977 3.505967 5.105027 5.937438 4.266089 0.000000 3.152084 5.393060 1.485859 5.987672 7.032157 4.935354 3.096946 4.383498 2.432872 4.671975 5.039078 3.474068 5.915601 3.497272 5.519704 0.000000 4.042750 2.394546 6.746928 8.408582 7.292829 2.473814 4.402715 3.724461 5.798767 6.047384 4.726134 6.494771 7.182579 5.042307 1.508664 6.834986 0.000000 4.591598 2.662884 5.339007 4.065091 2.579531 4.118124 3.452133 2.171479 3.926661 2.181694 1.093554 3.447646 2.684107 5.622663 3.708832 6.098176 4.723952 0.000000 4.644555 5.331421 2.633020 2.433472 4.032129 5.969983 3.443929 3.910352 2.162157 2.186216 3.450686 1.092409 2.777695 5.106486 6.170527 3.672319 7.576149 4.355198 0.000000 2.144723 4.656790 2.341671 6.764185 7.403541 5.157425 2.713211 4.013297 2.808418 5.028261 5.004769 4.091391 6.415947 1.103268 5.111585 2.904210 6.034978 6.000712 4.609144 0.000000 2.129689 3.766015 3.694520 7.076602 7.200642 4.883898 2.764572 3.557350 3.485688 5.071374 4.650730 4.586268 6.439203 1.105127 4.410173 4.420377 5.015060 5.445147 5.345983 1.811004 0.000000 2.066742 4.450222 3.869604 8.114842 8.359225 4.684881 3.322847 4.356851 4.048296 6.067232 5.636876 5.397866 7.529219 1.099828 4.536280 3.968916 5.100501 6.485909 6.108755 1.815144 1.808569 0.000000 2.479951 4.860309 2.146732 6.599357 7.322467 4.164877 2.826874 4.092762 2.711322 4.946279 5.000398 3.950521 6.306751 2.991027 4.777134 1.104885 6.003437 6.008839 4.397892 2.703410 4.017994 3.262834 0.000000 3.832298 5.671800 2.131697 5.651207 6.755525 4.989423 3.518833 4.592967 2.741556 4.557846 5.038109 3.435139 5.655902 4.447871 5.732297 1.105543 7.137433 6.044502 3.516377 3.940894 5.330566 4.946106 1.808423 0.000000 3.932642 6.376892 2.069230 6.716845 7.957950 5.926691 4.048083 5.395224 3.325932 5.606613 6.057578 4.312896 6.794246 3.927319 6.496417 1.100178 7.743786 7.132249 4.325138 3.139742 4.868744 4.255944 1.813667 1.807853 0.000000 4.759827 2.553767 7.337955 8.402557 7.029385 3.238514 4.896044 3.958547 6.257332 6.115003 4.717527 6.769228 7.094927 5.710616 2.158389 7.586815 1.102355 4.480435 7.860000 6.691520 5.509516 5.886894 6.841400 7.858149 8.532137 0.000000 4.718635 3.339322 7.400110 9.162692 8.042084 2.653973 5.166301 4.567432 6.524569 6.833520 5.542241 7.249987 7.949932 5.772223 2.147020 7.291189 1.099358 5.520006 8.310340 6.748843 5.880751 5.695163 6.388743 7.519876 8.184262 1.807941 0.000000 3.839310 2.747141 6.705091 8.833532 7.867122 3.104425 4.464186 4.026454 5.890999 6.437747 5.178246 6.735914 7.662092 4.554293 2.144498 6.833345 1.104704 5.303269 7.805768 5.620270 4.442145 4.472739 5.960759 7.296790 7.645183 1.779167 1.797362 0.000000 7.387531 6.865982 5.998130 0.994490 2.381155 7.826733 5.999128 5.668528 5.170867 3.256211 4.436779 3.765201 1.962961 8.030032 7.863548 6.954418 9.138390 4.605091 3.396728 7.741539 7.996585 9.084716 7.574989 6.569217 7.668328 9.050994 9.884099 9.610908 0.000000 C11H12O6 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,14,12,11,15,10,9,8,7,13,6,4,5,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,14.1/rA:29OOOOO1O1C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;;s8s10;s9s10;s4s5s10;s1;s2s6;s3;s15;s11;s12;s14;s14;s14;s16;s16;s16;s17;s17;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5700530 0.3452841 0.2389181 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= 8001 NPrTT= 41434 LenC2= 7187 LenP2D= 23684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 3.52D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 189 189 189 189 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -876.297055463012 -876.136673401731 0.160382061281 -876.479600611664 -0.342927209933 -876.554046900813 -0.074446289150 -876.631185133230 -0.077138232417 -876.634899713052 -0.003714579822 -876.635274473969 -0.000374760917 -876.635393524525 -0.000119050556 -876.635411710080 -0.000018185554 -876.635414965151 -0.000003255072 -876.635418066203 -0.000003101052 -876.635418333926 -0.000000267723 -876.635418358061 -0.000000024135 -876.635418492672 -0.000000134611 -876.635418506986 -0.000000014314 -876.635418507623 -0.000000000637 -876.635418507751 -0.000000000128 -876.635418507788 -0.000000000036 -876.635418508 18 8.727177242595e+02 -4.495472109388e+03 1.525128410602e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614092. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 3.87D+02 1.34D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.80D+02 2.50D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 7.20D-01 7.56D-02. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 3.82D-04 2.05D-03. 68 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 8.70D-08 2.47D-05. 8 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 9.56D-12 3.23D-07. 3 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.74D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.512 10.062 158.918 -5.525 5.818 88.284 334.266 26.338 313.012 -7.222 20.249 156.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1679.800S Sun Jan 7 10:50:26 2018 -18.81728 -18.81179 -18.80326 -18.79385 -18.77102 -18.76603 -10.04084 -10.04002 -9.98554 -9.98278 -9.97861 -9.95387 -9.94923 -9.93900 -9.92613 -9.92448 -9.91424 -1.02029 -1.01661 -0.98310 -0.96097 -0.94778 -0.93571 -0.79964 -0.72121 -0.70914 -0.68386 -0.65648 -0.63309 -0.60058 -0.58990 -0.54260 -0.52622 -0.48446 -0.47609 -0.45149 -0.44433 -0.44049 -0.42662 -0.42096 -0.41648 -0.41180 -0.40748 -0.40002 -0.39321 -0.39166 -0.38109 -0.37047 -0.36191 -0.35191 -0.34231 -0.33848 -0.32651 -0.31625 -0.30226 -0.27843 -0.27614 -0.27007 -0.24470 -0.23816 -0.23417 -0.22162 -0.21842 -0.09363 -0.05960 -0.04485 -0.00748 0.01570 0.03863 0.04270 0.06998 0.08464 0.09936 0.10475 0.11617 0.12262 0.13152 0.13587 0.14660 0.15133 0.15336 0.15630 0.15899 0.16570 0.16684 0.17278 0.18376 0.18989 0.20768 0.21587 0.21998 0.22722 0.24162 0.24743 0.25016 0.25573 0.25894 0.26417 0.26997 0.28307 0.28740 0.29586 0.30921 0.31450 0.32428 0.34343 0.35191 0.36506 0.36643 0.37269 0.37516 0.39145 0.40269 0.41213 0.43214 0.43528 0.45084 0.46364 0.46596 0.47584 0.49325 0.50111 0.53237 0.54826 0.55563 0.56804 0.59198 0.60463 0.61527 0.63510 0.64104 0.65071 0.66254 0.67860 0.68924 0.72906 0.74388 0.76854 0.78781 0.81132 0.82488 0.83349 0.85132 0.85882 0.86276 0.87651 0.88532 0.89828 0.91791 0.93018 0.95660 0.96537 0.97822 1.00187 1.02997 1.03160 1.05976 1.07610 1.07645 1.09158 1.10865 1.11207 1.11627 1.13745 1.14705 1.16876 1.18001 1.20011 1.28848 1.31024 1.40843 1.57924 1.66606 1.70267 1.71976 1.75768 1.76079 22.24836 22.36047 22.46576 22.50347 22.52585 22.56182 22.58560 22.60257 22.64432 22.69978 22.76957 41.45816 41.52029 41.52577 41.54115 41.54947 41.55708 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 27 28 29 O O O O O O C C C C C C C C C C C H H H H H H H H H H H H -0.275889 -0.291640 -0.306074 -0.441463 -0.249521 -0.201283 0.076198 0.326474 0.307519 0.323735 -0.534508 -0.489120 0.103809 -0.526771 0.271308 -0.527090 -0.748272 0.293778 0.297427 0.263246 0.231437 0.235636 0.256167 0.231376 0.232546 0.253815 0.247536 0.253461 0.386164 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O O C C C C C C C C C C C -0.275889 -0.291640 -0.306074 -0.055300 -0.249521 -0.201283 0.076198 0.326474 0.307519 0.323735 -0.240730 -0.191693 0.103809 0.203548 0.271308 0.192998 0.006540 0.00000 7.72952401e-01 9.09622923e-01 -5.19516602e-01 1.92512131e+02 1.00620583e+01 1.58918427e+02 -5.52549040e+00 5.81803163e+00 8.82835286e+01 -8.3203 -7.0327 -4.4715 -0.0006 -0.0004 -0.0001 48.5039 53.8480 55.6864 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 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|A|A|A|A|A|A|A|A|A 48.4742 53.8422 55.6622 65.4809 67.4234 83.6997 104.9463 111.2794 144.2940 148.1095 155.3391 168.2916 206.3161 236.7808 271.1248 291.0781 309.0037 319.7210 357.6564 402.7054 421.9989 493.4337 528.9005 536.3447 547.0516 579.6410 595.3654 616.0622 619.8511 679.9525 704.0606 739.9212 774.5329 802.9079 866.7826 922.0738 924.4953 934.6195 947.5721 986.4756 1016.1767 1039.1923 1046.3412 1097.7727 1113.2112 1114.2144 1144.9097 1154.4712 1163.3926 1188.4825 1204.5820 1261.6250 1334.5329 1370.6411 1382.9895 1405.4819 1421.4552 1442.8385 1452.5824 1452.9665 1457.6478 1459.1984 1466.8860 1475.8353 1485.4185 1568.5974 1611.1838 1642.4384 1694.5252 2978.5549 2985.3078 3009.4800 3076.1793 3087.2537 3099.7670 3127.7867 3133.2096 3144.6162 3176.0158 3188.4535 3532.8566 4.2770 2.3782 5.0975 4.3763 4.1723 1.5727 3.3898 3.2203 2.6886 2.4632 1.2135 1.6291 4.2565 5.2997 5.5445 3.9900 7.6013 6.3801 5.9098 6.1272 6.8331 5.4436 5.6240 2.5458 2.8231 4.6522 3.9691 2.0310 3.7452 6.1272 5.2819 5.1050 5.1793 5.8145 7.7886 1.6250 4.1293 1.8473 7.7436 2.2074 7.1888 1.6607 2.6083 1.8852 1.2426 1.2539 1.4463 1.3957 2.5935 3.2475 1.4027 2.6243 4.2132 7.9496 1.2485 2.4848 1.3955 1.5174 1.0559 1.0605 1.1201 1.1710 1.9830 1.0840 1.0528 8.5977 7.2766 8.7555 10.5634 1.0302 1.0301 1.0372 1.1052 1.1049 1.0962 1.1030 1.1038 1.1017 1.0928 1.0928 1.0642 0.0059 0.0041 0.0093 0.0111 0.0112 0.0065 0.0220 0.0235 0.0330 0.0318 0.0173 0.0272 0.1068 0.1751 0.2401 0.1992 0.4276 0.3843 0.4454 0.5854 0.7169 0.7809 0.9269 0.4315 0.4978 0.9209 0.8289 0.4542 0.8478 1.6691 1.5426 1.6467 1.8306 2.2085 3.4477 0.8140 2.0794 0.9507 4.0966 1.2656 4.3736 1.0567 1.6825 1.3386 0.9073 0.9172 1.1170 1.0960 2.0682 2.7026 1.1992 2.4610 4.4210 8.7992 1.4070 2.8919 1.6613 1.8612 1.3126 1.3191 1.4022 1.4691 2.5140 1.3912 1.3687 12.4640 11.1294 13.9159 17.8710 5.3849 5.4088 5.5346 6.1618 6.2047 6.2060 6.3580 6.3845 6.4185 6.4945 6.5453 7.8254 1.0235 3.6225 0.9579 0.3776 3.5959 0.8041 4.1735 8.3673 1.3410 1.4156 0.2559 0.5583 5.6711 4.6128 5.1404 5.0840 4.6379 0.3052 3.6219 1.5026 0.6381 52.6744 3.4930 30.6135 24.3640 11.6779 57.4945 60.0539 23.1707 4.1796 0.9804 36.1984 42.5958 25.2990 10.5991 24.4301 124.6898 43.1322 76.3954 106.5685 241.8636 7.5064 115.1169 158.8491 6.8013 0.1861 85.9029 28.7402 313.2767 36.4724 4.5936 69.3551 322.0943 21.3101 62.6384 46.4945 12.0563 26.0237 20.7611 28.0459 15.1828 23.5488 40.8532 14.0427 23.4776 67.7582 14.5921 299.5294 158.6058 59.1064 61.9738 1.4605 24.2384 18.1221 6.3716 21.7157 15.2677 9.4776 2.7254 2.4333 52.0250 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.04 -0.04 -0.04 -0.06 0.09 0.01 -0.03 0.11 -0.03 0.03 -0.13 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