Gaussian 09 GINC-KIMIK2064 CBGUSER 000281973 EM64L-G09RevD.01 25-Apr-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 136.1064 0 1 AuxInfo=1/0/N:10,9,8,6,7,11,4,3,5,2,1/CRV:6.3,11.1/rA:27O1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3s5;s3s6;s2;s4;s1s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10569.inp" -scrdir="/scratch/" chk=000281973.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 000281973 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 4 5 6 9 4 7 8 12 10 13 7 11 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 1.2113 1.5738 1.5742 1.559 1.5125 1.5641 1.5525 1.5531 1.0949 1.5184 1.1104 1.5551 1.5117 1.1145 1.5509 1.1005 1.0979 1.0991 1.1046 1.1003 1.0998 1.0962 1.098 1.0953 1.0958 1.096 1.0965 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 6 4 4 4 7 7 8 2 2 2 3 3 10 2 2 2 7 7 11 2 2 2 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 2 2 2 21 21 22 4 4 4 24 24 25 1 1 5 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 5 6 9 6 9 9 7 8 12 8 12 12 3 10 13 10 13 13 7 11 14 11 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 27 99.9213 102.4232 116.3839 108.0652 113.9517 114.5114 101.1043 103.0175 115.5959 107.6732 114.1407 113.9418 93.2489 116.6124 111.0902 115.8654 111.2605 108.1939 103.2803 113.1997 109.5426 113.6902 109.9102 107.1762 103.5493 110.8704 112.7739 111.4729 112.0347 106.2677 103.5584 111.7903 112.3898 111.5027 111.2984 106.4259 103.5809 111.7702 111.252 111.8903 111.6694 106.7811 111.8275 111.0797 112.1071 106.8262 107.6684 107.0478 112.7611 111.0772 110.8055 107.259 107.0742 107.6162 123.6105 121.1453 115.2323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 2 2 2 3 3 3 13 13 13 2 2 2 11 11 11 14 14 14 2 2 7 7 14 14 2 2 2 15 15 15 16 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 3 10 13 3 10 13 3 10 13 7 11 14 7 11 14 7 11 14 8 15 16 8 15 16 8 15 16 21 22 23 21 22 23 21 22 23 2 10 13 2 10 13 2 10 13 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 24 25 26 24 25 26 24 25 26 3 17 18 3 17 18 3 17 18 1 27 1 27 1 27 3 19 20 3 19 20 3 19 20 57.2229 178.3662 -57.0549 -53.9317 67.2116 -168.2095 -179.6283 -58.4849 66.0939 -36.8823 -160.2706 80.1873 69.7825 -53.6058 -173.1479 -161.7258 74.8859 -44.6562 35.0425 -84.6183 156.3553 -69.875 170.4643 51.4379 161.9519 42.2912 -76.7352 -59.1736 60.0735 179.7896 56.3452 175.5923 -64.6916 -178.5217 -59.2746 60.4415 -57.3896 -179.1351 56.7415 53.8898 -67.8557 168.0209 178.8203 57.0748 -67.0487 36.0251 -84.1388 156.2536 -71.64 168.1961 48.5885 160.8047 40.6407 -78.9669 -34.5843 -155.2142 85.5178 71.7433 -48.8865 -168.1546 -160.5862 78.784 -40.4841 -51.3119 69.1205 -171.3146 56.9501 177.3825 -63.0526 -177.3505 -56.9182 62.6468 0.7616 121.1212 -120.2067 123.8251 -115.8153 2.8568 -116.0486 4.311 122.9831 135.5093 -45.7366 18.0593 -163.1866 -103.6 75.1542 -0.4677 120.0807 -120.2852 118.7798 -120.6718 -1.0376 -122.2768 -1.7283 117.9058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4754 LenP2D= 17133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.28D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00297 0.00502 0.00600 0.00635 0.02049 0.02195 0.02570 0.02743 0.03448 0.03555 0.03932 0.04069 0.04222 0.04533 0.04683 0.04806 0.05021 0.05161 0.05302 0.05459 0.05547 0.05559 0.05672 0.05696 0.05866 0.06719 0.06783 0.06850 0.07149 0.07744 0.07876 0.08793 0.09690 0.10143 0.11011 0.11376 0.13781 0.15460 0.15992 0.16001 0.16002 0.16011 0.16098 0.16212 0.17422 0.21395 0.22321 0.22697 0.23678 0.24511 0.25220 0.26865 0.27710 0.28830 0.30028 0.30901 0.31642 0.32338 0.32815 0.33142 0.33459 0.33651 0.33725 0.33791 0.33809 0.33924 0.34003 0.34086 0.34124 0.34168 0.34222 0.34293 0.34645 0.76010 RFO step: Lambda=-9.75423966D-07. 1 2 3 0.00150064 0.00000308 0.00000000 0.00000420 0.00000300 0.00000300 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 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.37419 2.97579 3.01023 2.95780 2.89546 2.95098 2.94039 2.94623 2.08427 2.90596 2.09798 2.95543 2.85962 2.10138 2.96783 2.08900 2.08693 2.08787 2.08636 2.08616 2.08797 2.09150 2.08933 2.09014 2.08644 2.08977 2.08971 2.11925 1.72753 1.77492 2.04458 1.88241 1.99713 2.00471 1.77262 1.79205 2.01800 1.88533 1.98524 1.98822 1.64764 2.03380 1.91422 2.03688 1.92492 1.89448 1.81063 1.96971 1.85422 2.02135 1.94826 1.85481 1.81609 1.91610 1.95853 1.94739 1.96071 1.86629 1.80313 1.94143 1.96390 1.93425 1.93598 1.88535 1.79765 1.94251 1.94507 1.96001 1.94388 1.87583 1.94612 1.93309 1.95151 1.88051 1.88025 1.86890 1.96226 1.94141 1.92536 1.88078 1.87613 1.87438 2.19204 2.09227 1.99881 0.98998 3.13382 -0.98895 -0.93806 1.20578 -2.91699 -3.13822 -0.99438 1.16604 -0.64424 -2.84556 1.41179 1.19633 -1.00499 -3.03083 -2.83267 1.24919 -0.77664 0.59357 -1.49268 2.71767 -1.21357 2.98336 0.91053 2.81972 0.73346 -1.33937 -1.05390 1.04011 3.12301 0.95646 3.05046 -1.14982 -3.13524 -1.04124 1.04167 -0.99672 -3.13817 0.97309 0.95276 -1.18869 2.92257 3.12853 0.98708 -1.18485 0.60681 -1.46907 2.69590 -1.27091 2.93640 0.81819 2.78683 0.71096 -1.40726 -0.61107 -2.71469 1.47475 1.25316 -0.85046 -2.94421 -2.80630 1.37326 -0.72048 -0.97656 1.13458 -3.07048 0.94878 3.05992 -1.14514 3.13610 -1.03595 1.04218 0.02948 2.11031 -2.07869 2.19766 -2.00469 0.08948 -1.96009 0.12074 2.21492 1.98355 -1.14644 -0.09963 3.05357 -2.27415 0.87905 0.00544 2.09703 -2.08121 2.07031 -2.12128 -0.01633 -2.11721 -0.02562 2.07933 0.00035 -0.00001 0.00007 -0.00002 0.00013 0.00003 0.00006 0.00007 0.00005 0.00011 0.00000 0.00011 0.00029 -0.00015 0.00000 0.00009 0.00007 0.00007 0.00003 0.00007 0.00007 0.00010 0.00011 0.00011 0.00011 0.00011 0.00010 0.00027 0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00004 -0.00003 -0.00002 0.00005 -0.00004 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00003 0.00000 -0.00002 -0.00001 -0.00006 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00009 -0.00011 0.00000 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00000 0.00009 -0.00012 -0.00020 0.00027 0.00017 0.00005 -0.00001 0.00019 0.00017 -0.00005 0.00066 0.00127 -0.00046 0.00018 0.00021 0.00023 0.00018 0.00013 0.00022 0.00015 0.00032 0.00029 0.00030 0.00029 0.00030 0.00030 0.00096 0.00010 -0.00021 -0.00005 0.00016 -0.00015 0.00015 0.00007 -0.00026 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0.00200 0.00193 0.00198 -0.00010 -0.00010 -0.00018 -0.00034 -0.00035 -0.00042 -0.00087 -0.00088 -0.00096 0.00624 0.00637 0.00646 0.00659 0.00728 0.00741 -0.00002 -0.00001 0.00000 -0.00020 -0.00019 -0.00018 -0.00037 -0.00036 -0.00036 0.00031 -0.00009 0.00020 0.00001 0.00024 0.00004 0.00006 0.00021 -0.00001 0.00020 0.00005 0.00002 0.00000 -0.00008 -0.00016 0.00007 0.00001 0.00004 -0.00003 0.00000 0.00006 0.00001 0.00005 0.00007 0.00003 0.00004 0.00002 -0.00002 -0.00007 0.00003 -0.00023 0.00022 -0.00002 0.00007 0.00014 0.00025 -0.00035 0.00039 -0.00028 -0.00005 -0.00028 0.00002 -0.00018 0.00018 0.00007 0.00012 0.00015 0.00000 0.00009 -0.00007 -0.00006 -0.00009 0.00008 0.00008 0.00032 -0.00020 -0.00019 -0.00009 -0.00039 0.00018 0.00038 -0.00035 -0.00009 0.00024 -0.00025 0.00031 0.00019 -0.00013 -0.00024 0.00012 -0.00009 0.00005 -0.00009 0.00013 0.00002 0.00000 0.00009 0.00003 -0.00014 0.00003 0.00002 -0.00004 0.00017 -0.00006 -0.00011 0.00007 0.00012 0.00015 -0.00016 -0.00011 -0.00008 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0.00064 0.00040 0.00427 0.00432 0.00426 0.00419 0.00424 0.00417 0.00427 0.00432 0.00425 -0.00042 -0.00061 -0.00068 -0.00060 -0.00078 -0.00085 -0.00137 -0.00155 -0.00162 0.00438 0.00416 0.00444 0.00422 0.00548 0.00526 -0.00038 -0.00021 -0.00032 -0.00051 -0.00035 -0.00045 -0.00107 -0.00091 -0.00102 2.37451 2.97579 3.01031 2.95761 2.89598 2.95118 2.94050 2.94644 2.08445 2.90634 2.09798 2.95612 2.86089 2.10084 2.96786 2.08928 2.08718 2.08809 2.08647 2.08637 2.08818 2.09183 2.08967 2.09051 2.08676 2.09011 2.09003 2.12020 1.72756 1.77474 2.04430 1.88280 1.99696 2.00493 1.77283 1.79204 2.01742 1.88593 1.98485 1.98847 1.64745 2.03397 1.91395 2.03695 1.92476 1.89477 1.81081 1.96961 1.85519 2.02106 1.94763 1.85478 1.81624 1.91594 1.95906 1.94732 1.96063 1.86594 1.80262 1.94160 1.96429 1.93407 1.93617 1.88530 1.79741 1.94275 1.94521 1.96006 1.94370 1.87582 1.94599 1.93327 1.95145 1.88062 1.88021 1.86884 1.96230 1.94149 1.92535 1.88075 1.87613 1.87429 2.19201 2.09300 1.99811 0.98995 3.13381 -0.98867 -0.93847 1.20540 -2.91708 -3.13859 -0.99472 1.16598 -0.64405 -2.84508 1.41177 1.19643 -1.00459 -3.03093 -2.83207 1.25009 -0.77625 0.59412 -1.49206 2.71851 -1.21310 2.98391 0.91129 2.81992 0.73373 -1.33889 -1.05460 1.03958 3.12249 0.95546 3.04963 -1.15064 -3.13565 -1.04147 1.04144 -0.99719 -3.13873 0.97222 0.95300 -1.18855 2.92240 3.12872 0.98718 -1.18506 0.60730 -1.46814 2.69650 -1.27068 2.93706 0.81852 2.78655 0.71110 -1.40744 -0.61097 -2.71462 1.47458 1.25369 -0.84997 -2.94395 -2.80562 1.37391 -0.72008 -0.97229 1.13891 -3.06623 0.95297 3.06416 -1.14097 3.14037 -1.03163 1.04643 0.02905 2.10971 -2.07937 2.19706 -2.00547 0.08863 -1.96146 0.11919 2.21329 1.98794 -1.14227 -0.09519 3.05779 -2.26866 0.88431 0.00506 2.09682 -2.08153 2.06980 -2.12163 -0.01679 -2.11828 -0.02653 2.07832 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000054 0.008732 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.236503e-06 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 1 2 2 2 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 4 5 6 9 4 7 8 12 10 13 7 11 14 8 15 16 17 18 19 20 21 22 23 24 25 26 27 1.2564 1.5747 1.5929 1.5652 1.5322 1.5616 1.556 1.5591 1.103 1.5378 1.1102 1.5639 1.5132 1.112 1.5705 1.1054 1.1044 1.1049 1.1041 1.1039 1.1049 1.1068 1.1056 1.1061 1.1041 1.1059 1.1058 1.1215 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003 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 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 4 4 4 5 5 6 4 4 4 7 7 8 2 2 2 3 3 10 2 2 2 7 7 11 2 2 2 8 8 15 3 3 3 5 5 17 3 3 3 6 6 19 2 2 2 21 21 22 4 4 4 24 24 25 1 1 5 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 5 6 9 6 9 9 7 8 12 8 12 12 3 10 13 10 13 13 7 11 14 11 14 14 8 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 5 27 27 98.9803 101.6954 117.1458 107.8544 114.4273 114.8615 101.5634 102.6768 115.6227 108.0217 113.746 113.9168 94.4026 116.5284 109.6765 116.7045 110.2899 108.5458 103.7413 112.8561 106.2392 115.8147 111.6272 106.2727 104.0542 109.7844 112.2155 111.5774 112.3407 106.9308 103.3116 111.2356 112.5232 110.8246 110.9236 108.0227 102.9977 111.2978 111.4442 112.3002 111.3759 107.4771 111.5043 110.7578 111.813 107.7451 107.7301 107.08 112.429 111.2349 110.3151 107.7607 107.4942 107.3938 125.5948 119.8784 114.5235 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 5 5 5 6 6 6 9 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 7 7 7 12 12 12 2 2 2 3 3 3 13 13 13 2 2 2 11 11 11 14 14 14 2 2 7 7 14 14 2 2 2 15 15 15 16 16 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 8 8 8 8 8 8 8 8 3 10 13 3 10 13 3 10 13 7 11 14 7 11 14 7 11 14 8 15 16 8 15 16 8 15 16 21 22 23 21 22 23 21 22 23 2 10 13 2 10 13 2 10 13 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 24 25 26 24 25 26 24 25 26 3 17 18 3 17 18 3 17 18 1 27 1 27 1 27 3 19 20 3 19 20 3 19 56.7217 179.5548 -56.6625 -53.7471 69.0859 -167.1313 -179.8066 -56.9736 66.8092 -36.9124 -163.0386 80.8897 68.5444 -57.5818 -173.6535 -162.3002 71.5736 -44.4981 34.0092 -85.5245 155.7111 -69.5322 170.9341 52.1697 161.5581 42.0244 -76.74 -60.3839 59.5937 178.9353 54.8011 174.7788 -65.8796 -179.636 -59.6584 59.6833 -57.1081 -179.804 55.7538 54.589 -68.1069 167.4509 179.2513 56.5554 -67.8868 34.7674 -84.1717 154.4636 -72.8176 168.2434 46.8787 159.6739 40.7348 -80.6299 -35.0117 -155.5403 84.4969 71.8008 -48.7278 -168.6906 -160.7891 78.6823 -41.2805 -55.9528 65.0068 -175.9257 54.3611 175.3206 -65.6118 179.6852 -59.3553 59.7122 1.689 120.9121 -119.1004 125.9165 -114.8604 5.1271 -112.3051 6.918 126.9055 113.6493 -65.6859 -5.7081 174.9567 -130.2991 50.3658 0.3116 120.1509 -119.2443 118.6202 -121.5405 -0.9357 -121.3071 -1.4678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.1064 AuxInfo=1/0/N:10,9,8,6,7,11,4,3,5,2,1/CRV:6.3,11.1/rA:27O1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3s5;s3s6;s2;s4;s1s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612103 0.000000 4.064980 2.280889 0.000000 4.635676 1.573828 1.564127 0.000000 2.404125 1.574244 2.441428 2.410172 0.000000 3.708714 1.559006 2.438962 2.441951 2.535916 0.000000 2.862425 2.453832 1.552500 2.406681 1.555095 2.961225 0.000000 4.007948 2.443105 1.553063 2.439844 2.961598 1.550913 2.507238 0.000000 4.447682 1.512549 3.735907 2.623060 2.588313 2.583586 3.828099 3.822962 0.000000 6.003863 2.631258 2.612342 1.518422 3.851377 3.043819 3.837782 3.039004 3.212213 0.000000 1.211329 2.576518 3.592078 3.787787 1.511699 2.953479 2.567615 3.597493 3.254124 5.119361 0.000000 4.914826 3.326810 1.094868 2.263827 3.424768 3.420017 2.235921 2.234013 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5.529922 4.000621 2.512953 4.420738 3.347460 4.648448 4.977317 5.556687 5.083473 3.938686 3.191935 2.475242 4.042871 1.785174 0.000000 6.704861 3.586942 2.951162 2.183659 4.585692 3.982507 4.270260 3.610858 4.267246 1.105827 5.960257 2.866020 2.501409 4.845060 3.930832 5.081649 4.502013 5.148152 4.633388 3.358075 4.483183 4.002721 5.307988 1.782114 1.782391 0.000000 2.059104 2.951122 4.513533 4.349058 2.226288 3.495633 3.599895 4.500486 3.057071 5.590345 1.121459 5.558777 4.556920 2.456943 4.265029 3.008520 4.218823 3.752191 4.608338 5.510595 3.341054 4.076530 2.520892 5.805754 5.765218 6.492575 0.000000 1.7396075 0.9766917 0.8308672 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 4851 NPrTT= 24150 LenC2= 4754 LenP2D= 17081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.948403095085 -465.050231705307 -0.101828610223 -465.179461684552 -0.129229979245 -464.735068913766 0.444392770786 -465.183137524771 -0.448068611005 -465.233073123125 -0.049935598354 -465.233274498837 -0.000201375712 -465.233335553575 -0.000061054738 -465.233336932968 -0.000001379393 -465.233454470113 -0.000117537145 -465.233454713587 -0.000000243474 -465.233454671886 0.000000041701 -465.233454727887 -0.000000056001 -465.233454730955 -0.000000003068 -465.233454731038 -0.000000000083 -465.233454731052 -0.000000000014 -465.233454731 16 4.632227692104e+02 -2.423959475230e+03 8.245088085775e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.08682076e+00 5.19389593e-01 1.84591893e-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 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.053080062 -0.042140140 -0.009739946 0.001003860 0.003033970 0.005975004 -0.002637828 0.003480440 0.004016220 -0.007304361 -0.005174353 -0.003640875 0.005464852 -0.002012328 -0.000978623 0.001340879 0.001828850 0.001395238 -0.002183012 -0.009079490 0.000770891 0.001793926 -0.007163845 -0.001184961 0.003753928 0.005284292 -0.000514894 0.003918006 0.001722061 -0.002458919 0.043447176 0.031187916 0.013040779 0.001947150 -0.004426181 0.001932884 -0.003225552 -0.000291534 -0.000773597 0.000982642 0.002438168 -0.003230292 0.002384161 0.002532490 -0.000605301 -0.004680200 0.001901486 -0.001275237 0.001609025 -0.000451287 0.003842518 -0.000390932 0.000546819 -0.000359474 -0.001917596 -0.002643542 0.000600119 0.003113895 -0.000752634 -0.001656254 -0.000758500 0.002078830 0.006794549 0.004278701 0.001420711 -0.003354275 -0.005168171 0.003876947 -0.003399664 0.000073089 -0.000883155 -0.005624796 0.003182025 0.005725739 0.001724552 0.003668657 -0.003802575 0.003187832 -0.000615760 0.011762346 -0.004483478 0.053080062 0.010360115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.239126232028 -465.239289750159 -0.000163518130 -465.239277886364 0.000011863794 -465.239293594355 -0.000015707991 -465.239430902046 -0.000137307691 -465.239431029597 -0.000000127551 -465.239431176161 -0.000000146564 -465.239431195254 -0.000000019092 -465.239431218191 -0.000000022937 -465.239431218694 -0.000000000503 -465.239431218704 -0.000000000010 -465.239431218695 0.000000000009 -465.239431219 12 4.627740279951e+02 -2.414903394530e+03 8.202769573518e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 402653184 MDV= 351025604 LenX= 351025604 LenY= 351004999 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= 10153 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 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 -18.763747 -9.983186 -9.920311 -9.910654 -9.901003 -9.897226 -9.890029 -9.889967 -9.887838 -9.887084 -9.885010 -0.953703 -0.799690 -0.691933 -0.682999 -0.664302 -0.619149 -0.583727 -0.564138 -0.512748 -0.479910 -0.459530 -0.439595 -0.431999 -0.424008 -0.384453 -0.376709 -0.365708 -0.356073 -0.346499 -0.342501 -0.341149 -0.332270 -0.316438 -0.301577 -0.296505 -0.286437 -0.279849 -0.275906 -0.256427 -0.251983 -0.200962 -0.074514 0.070283 0.078299 0.085509 0.097940 0.104459 0.108134 0.115123 0.124620 0.134196 0.135709 0.140598 0.147610 0.152220 0.159822 0.165232 0.177163 0.184600 0.191944 0.197216 0.202461 0.211186 0.224183 0.231160 0.237636 0.240079 0.256142 0.269705 0.277101 0.280207 0.291294 0.309718 0.317845 0.328218 0.339652 0.356600 0.360218 0.374082 0.383662 0.396797 0.403582 0.428422 0.434085 0.438078 0.460775 0.466746 0.484502 0.490632 0.501021 0.517058 0.524786 0.536789 0.554238 0.566796 0.589247 0.595915 0.670041 0.682858 0.719669 0.766234 0.789757 0.815858 0.843821 0.883668 0.917351 0.924750 0.959317 1.011673 1.028666 1.034808 1.043476 1.057178 1.073843 1.088874 1.100663 1.126580 1.151412 1.164189 1.188879 1.195345 1.234239 1.245952 1.258626 1.292309 1.299031 1.403271 1.456600 1.500679 1.672674 22.424393 22.511220 22.594913 22.617537 22.626411 22.656148 22.673592 22.682605 22.694204 22.702597 41.518865 29.117371 15.955576 15.959675 15.956213 15.958017 15.958505 15.957249 15.956198 15.957161 15.958017 15.956592 2.677437 1.276021 1.424468 1.382631 1.388612 1.466790 1.377419 1.425157 1.430248 1.261517 1.362935 1.137535 0.909244 1.127263 1.049035 1.755556 1.012492 1.461685 1.116044 1.105231 1.099303 1.461411 1.520382 1.268234 1.276525 1.386390 1.284795 1.323815 1.353667 1.358790 2.215809 2.013822 1.060180 1.118433 1.170008 1.106515 1.207500 1.162577 1.196186 1.050353 1.115402 1.104084 1.098544 1.153289 1.160185 1.244070 1.303248 0.956585 1.325397 1.342786 1.252156 1.219860 1.221429 1.339261 1.326038 1.356709 1.441583 1.404379 1.390787 1.311084 1.471142 1.539118 1.275383 1.582340 1.748631 1.789279 2.113770 1.631851 1.947972 2.061663 2.304341 1.885221 2.067377 1.998464 2.129217 2.527994 2.728289 2.346024 2.081168 2.297372 1.475072 1.985601 2.120654 2.372174 2.025019 2.104186 1.945115 1.671256 1.917690 2.086782 2.509042 2.511368 2.595922 2.597510 2.910797 2.948541 3.043402 2.992531 2.847383 3.030969 3.029139 2.856618 3.033655 2.937659 2.780550 2.694038 2.640419 2.790389 2.701340 2.746222 2.774857 2.696573 2.736448 2.715450 2.777646 2.839012 2.967834 2.896916 3.076304 4.989682 57.416448 57.406631 57.407774 57.410794 57.411698 57.399436 57.392427 57.374651 57.386196 57.379067 105.845555 4.627740279951D+02 PT1208S 2018-04-25T09:45:33.000+02:00 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.156460 0.363928 -0.174016 -0.108510 -0.195545 -0.567880 -0.535399 -0.476938 -0.833633 -0.787200 -0.164069 0.242468 0.226184 0.257416 0.235654 0.230448 0.235694 0.241955 0.218941 0.234755 0.217955 0.226281 0.215656 0.234236 0.219754 0.221855 0.176470 0.00000 -9.89723 -9.89003 -9.88997 -9.88784 -9.88708 -9.88501 -0.95370 -0.79969 -0.69193 -0.68300 -0.66430 -0.61915 -0.58373 -0.56414 -0.51275 -0.47991 -0.45953 -0.43960 -0.43200 -0.42401 -0.38445 -0.37671 -0.36571 -0.35607 -0.34650 -0.34250 -0.34115 -0.33227 -0.31644 -0.30158 -0.29650 -0.28644 -0.27985 -0.27591 -0.25643 -0.25198 -0.20096 -0.07451 0.07028 0.07830 0.08551 0.09794 0.10446 0.10813 0.11512 0.12462 0.13420 0.13571 0.14060 0.14761 0.15222 0.15982 0.16523 0.17716 0.18460 0.19194 0.19722 0.20246 0.21119 0.22418 0.23116 0.23764 0.24008 0.25614 0.26971 0.27710 0.28021 0.29129 0.30972 0.31785 0.32822 0.33965 0.35660 0.36022 0.37408 0.38366 0.39680 0.40358 0.42842 0.43408 0.43808 0.46078 0.46675 0.48450 0.49063 0.50102 0.51706 0.52479 0.53679 0.55424 0.56680 0.58925 0.59592 0.67004 0.68286 0.71967 0.76623 0.78976 0.81586 0.84382 0.88367 0.91735 0.92475 0.95932 1.01167 1.02867 1.03481 1.04348 1.05718 1.07384 1.08887 1.10066 1.12658 1.15141 1.16419 1.18888 1.19535 1.23424 1.24595 1.25863 1.29231 1.29903 1.40327 1.45660 1.50068 1.67267 22.42439 22.51122 22.59491 22.61754 22.62641 22.65615 22.67359 22.68260 22.69420 22.70260 41.51886 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 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 -18.76375 -9.98319 -9.92031 -9.91065 -9.90100 -9.89723 -9.89003 -9.88997 -9.88784 -9.88708 -9.88501 -0.95370 -0.79969 -0.69193 -0.68300 -0.66430 -0.61915 -0.58373 -0.56414 -0.51275 -0.47991 -0.45953 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0.00773 -0.31034 -0.02171 -0.29399 -0.22635 0.06449 -0.02030 -0.72392 0.03341 0.32994 0.04780 -0.22258 0.17654 -0.26909 0.17966 0.10928 -0.35644 -0.10463 -0.05967 0.08134 0.22497 -0.69040 0.30005 -0.31947 -0.19786 -0.17512 -0.08202 0.32802 0.03434 0.88564 0.33977 0.99280 0.01237 -1.18053 -0.53112 -0.20318 0.15506 0.59182 -0.53067 -0.94616 -0.12502 -0.49985 0.73260 0.69981 0.10238 -0.22609 0.90558 -0.22574 -0.59640 0.60844 -0.16235 0.98506 0.40259 -0.16904 -0.51413 -0.77955 1.18087 -0.14167 0.67546 -0.17574 1.20307 0.19824 0.87739 -0.01580 0.68832 0.84321 -1.78248 0.41720 0.33997 0.38294 0.32743 -0.96142 -0.48985 1.36802 -0.21454 -0.77477 -1.26559 -0.07371 0.55772 0.72896 1.02021 -1.11502 -0.86703 -0.47922 0.39564 -0.23053 0.68736 0.68217 0.01046 0.16200 -1.51978 -0.08698 -0.10003 0.03367 0.02697 -0.00447 -0.00077 -0.02201 0.02593 -0.05627 -0.03131 -0.12162 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|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 1.13257 0.85913 0.98101 0.85791 1.13720 1.23264 0.98710 0.32669 0.34228 0.33522 1.17445 0.81395 0.72388 0.51732 0.81874 0.87079 0.85112 -0.00928 -0.03202 -0.07538 1.17438 0.81409 0.72521 0.57631 0.85722 0.88579 0.85429 0.08525 0.16572 0.03530 1.17438 0.81404 0.72095 0.58381 0.85479 0.84828 0.89400 -0.01134 0.07327 0.15115 1.17434 0.81399 0.72426 0.60503 0.86044 0.88299 0.88072 0.01164 0.09003 0.13571 1.17430 0.81417 0.71909 0.65962 0.92519 0.85395 0.87276 0.27140 0.12626 0.13394 1.17429 0.81419 0.72081 0.65203 0.88665 0.85432 0.91825 0.13734 0.12162 0.24775 1.17432 0.81422 0.72303 0.63024 0.92182 0.86254 0.86323 0.23569 0.13266 0.10928 1.17422 0.81428 0.72198 0.73016 0.92135 0.87807 0.92023 0.24726 0.16269 0.24815 1.17422 0.81430 0.72161 0.72000 0.87773 0.91833 0.91790 0.16366 0.23286 0.23708 1.17469 0.81385 0.79783 0.49122 0.84201 0.92844 0.68884 0.11459 0.13526 0.15660 0.51899 0.24446 0.51799 0.25882 0.51100 0.23956 0.51612 0.25491 0.51599 0.25050 0.51635 0.25427 0.51043 0.24575 0.51498 0.26511 0.51690 0.25563 0.51036 0.27619 0.51034 0.26518 0.51089 0.27054 0.51298 0.25552 0.51106 0.27192 0.51006 0.27061 0.51270 0.31815 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.191757 0.346453 -0.173552 -0.103341 -0.179156 -0.550672 -0.527253 -0.467038 -0.818404 -0.777687 -0.143320 0.236550 0.223189 0.249436 0.228968 0.233504 0.229380 0.243818 0.219911 0.227468 0.213450 0.224488 0.218568 0.231495 0.217017 0.219329 0.169154 0.00000 1.09810008e+00 5.39354919e-01 4.59021803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7911 1.3709 1.1667 3.3213 -78.1880 -66.2003 -66.6817 -3.6487 -3.1394 -0.0356 -7.8313 4.1564 3.6750 -3.6487 -3.1394 -0.0356 23.1462 -6.3426 6.7088 -8.4608 6.8196 9.8784 -4.9831 -1.4709 1.6722 -0.3153 -1317.2169 -646.0527 -368.8595 -22.9140 -32.4942 -0.5604 -0.2873 -4.8190 1.0826 -286.7182 -255.3707 -166.3585 -2.7163 2.2882 0.7793 0 -465.2394312 4.679E-9 9.558E-5 -5.8223991,3.0901487,2.7322504,-2.7126946,-2.3340698,-0.0265 C01 [X(C10H16O1)] 1.0981001 0.5393549 0.4590218 @ -0.000205376 -0.000253293 -0.000144620 -0.000032277 -0.000159005 -0.000146840 -0.000118696 0.000122299 -0.000047289 0.000031597 0.000003405 0.000023838 0.000264526 0.000217417 0.000328820 0.000023726 -0.000031230 0.000181006 -0.000019774 -0.000195363 0.000021059 0.000031766 0.000003471 -0.000017586 0.000042738 0.000018895 0.000038081 -0.000017227 -0.000005392 -0.000004586 -0.000078621 -0.000001828 -0.000058974 0.000026218 -0.000022776 0.000065847 -0.000055964 0.000023696 0.000003927 -0.000035115 -0.000119564 -0.000105054 0.000070114 0.000035472 -0.000047424 -0.000031059 -0.000001782 -0.000082548 -0.000020316 0.000014167 0.000072002 -0.000038275 -0.000012716 -0.000009576 -0.000042042 -0.000034120 -0.000033737 0.000059839 -0.000002172 -0.000043597 -0.000016354 0.000027896 0.000100573 0.000092071 0.000031303 -0.000044759 -0.000078063 0.000047864 -0.000065812 0.000007923 0.000004555 -0.000094145 0.000052968 0.000086354 0.000056708 0.000051905 -0.000078552 0.000050683 0.000033769 0.000281001 0.000004004 136.1064 AuxInfo=1/0/N:10,9,8,6,7,11,4,3,5,2,1/CRV:6.3,11.1/rA:27O1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3s5;s3s6;s2;s4;s1s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000281973 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,9,8,6,7,11,4,3,5,2,1/CRV:6.3,11.1/rA:27O1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3s5;s3s6;s2;s4;s1s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11157.inp" -scrdir="/scratch/" chk=000281973-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 000281973 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 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000306 0.000100 0.014664 0.004189 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.802141e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 666.6129708098 142 328 142 42 42 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 27 27 27 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 0 136.1064 AuxInfo=1/0/N:10,9,8,6,7,11,4,3,5,2,1/CRV:6.3,11.1/rA:27O1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3s5;s3s6;s2;s4;s1s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.549592 0.000000 4.054035 2.301273 0.000000 4.616060 1.574722 1.561593 0.000000 2.466081 1.592943 2.446963 2.408387 0.000000 3.517685 1.565202 2.449212 2.434925 2.552685 0.000000 2.953358 2.483333 1.555986 2.415324 1.563947 2.974303 0.000000 3.882774 2.471890 1.559077 2.436773 2.988915 1.570510 2.520486 0.000000 4.398048 1.532215 3.776049 2.651255 2.627512 2.610382 3.878420 3.870955 0.000000 5.964884 2.647192 2.638487 1.537770 3.872886 3.063827 3.869906 3.061941 3.236125 0.000000 1.256367 2.588429 3.637418 3.794857 1.513247 3.002566 2.607106 3.680691 3.252906 5.152818 0.000000 4.938388 3.352594 1.102950 2.268197 3.433334 3.440820 2.240478 2.245326 4.767443 2.970033 4.636385 0.000000 4.978496 2.211246 2.207600 1.110201 2.566750 3.420519 2.592734 3.424671 2.973065 2.164093 4.065101 2.677169 0.000000 3.182376 2.182826 3.160368 2.766692 1.112002 3.493364 2.228101 3.978979 2.720374 4.198947 2.114120 4.015518 2.475752 0.000000 4.523768 2.200726 3.206051 2.882837 3.519939 1.105449 3.993698 2.228332 2.746088 2.953345 3.965591 4.071225 3.916933 4.336540 0.000000 2.881730 2.230820 3.231690 3.405306 2.747591 1.104357 3.340554 2.237106 3.037553 4.158000 2.591258 4.238159 4.285471 3.742446 1.775574 0.000000 3.680999 3.248885 2.210690 2.868866 2.212516 3.999680 1.104855 3.492068 4.486577 4.299586 3.308593 2.503126 2.618002 2.369861 4.967377 4.416936 0.000000 2.478892 3.235685 2.226238 3.383677 2.213175 3.304584 1.104055 2.688647 4.641837 4.752083 2.640166 2.755936 3.685734 3.003352 4.380397 3.383766 1.787303 0.000000 3.510356 3.243617 2.213528 3.396241 3.334958 2.236288 2.683297 1.103946 4.656974 4.153500 3.678687 2.731671 4.275615 4.403339 2.989818 2.409335 3.673199 2.379097 0.000000 4.952053 3.229330 2.216104 2.897345 4.011171 2.225372 3.493775 1.104908 4.469416 2.964141 4.753029 2.514895 3.935437 4.936794 2.379829 2.975228 4.356206 3.687606 1.781058 0.000000 4.856779 2.194517 4.204288 2.941805 2.860916 3.569449 4.129008 4.643305 1.106775 3.592420 3.620598 5.108307 2.838170 2.500790 3.792852 4.014931 4.483218 5.007589 5.433858 5.276057 0.000000 5.326668 2.184238 4.186821 2.923864 3.581865 2.875702 4.636633 4.123883 1.105624 2.942815 4.255530 5.084589 3.372601 3.738239 2.575616 3.454014 5.268212 5.417938 5.030292 4.464404 1.786971 0.000000 4.120913 2.197834 4.489227 3.602752 2.951415 2.892325 4.375242 4.344080 1.106053 4.248030 3.029276 5.550192 3.966641 3.105469 3.031712 2.913487 5.066665 4.951532 4.953398 5.013991 1.787148 1.778789 0.000000 6.044673 2.916281 2.899710 2.208924 4.278324 2.750635 4.261808 2.741705 3.537190 1.104095 5.359073 3.257717 3.105443 4.819017 2.351030 3.823548 4.890987 4.965680 3.818163 2.346048 4.162227 3.089645 4.388710 0.000000 6.489325 2.966245 3.583977 2.195340 4.295118 3.621391 4.607243 3.986275 3.001858 1.105860 5.529922 4.000621 2.512952 4.420737 3.347460 4.648448 4.977316 5.556687 5.083472 3.938685 3.191935 2.475243 4.042871 1.785175 0.000000 6.704861 3.586942 2.951162 2.183659 4.585692 3.982507 4.270260 3.610857 4.267246 1.105826 5.960257 2.866020 2.501409 4.845060 3.930832 5.081649 4.502012 5.148153 4.633387 3.358075 4.483182 4.002721 5.307988 1.782114 1.782391 0.000000 2.059105 2.951123 4.513533 4.349057 2.226288 3.495633 3.599895 4.500486 3.057071 5.590345 1.121460 5.558777 4.556920 2.456942 4.265029 3.008520 4.218823 3.752192 4.608338 5.510596 3.341054 4.076530 2.520892 5.805754 5.765218 6.492575 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,9,8,6,7,11,4,3,5,2,1/CRV:6.3,11.1/rA:27O1CCCCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;s2s3;s2;s2;s3s5;s3s6;s2;s4;s1s5;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7396077 0.9766915 0.8308671 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= 4851 NPrTT= 24150 LenC2= 4754 LenP2D= 17081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.26D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.963528611862 -465.059060070297 -0.095531458435 -465.159322921523 -0.100262851226 -464.446881818696 0.712441102827 -465.154100857306 -0.707219038610 -465.239118787227 -0.085017929921 -465.239099313667 0.000019473560 -465.239222184240 -0.000122870573 -465.239225182419 -0.000002998178 -465.239413749463 -0.000188567044 -465.239413878717 -0.000000129254 -465.239413855757 0.000000022960 -465.239414021824 -0.000000166067 -465.239414027320 -0.000000005495 -465.239414027464 -0.000000000144 -465.239414027470 -0.000000000007 -465.239414027479 -0.000000000008 -465.239414027 17 4.627741032942e+02 -2.414903455193e+03 8.202769670610e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 402653184 MDV= 351025364 LenX= 351025364 LenY= 351004759 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= 10153 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016676. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.18D+02 3.66D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 2.83D+01 1.24D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 4.58D-02 2.32D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 1.36D-05 3.09D-04. 37 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 5.87D-10 2.36D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 3.61D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.57D-15 Solved reduced A of dimension 364 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.534 -1.716 102.754 2.164 -0.839 90.057 181.952 -12.158 169.771 10.917 -6.854 155.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.500S 2018-04-25T09:50:05.000+02:00 -18.76375 -9.98319 -9.92031 -9.91065 -9.90100 -9.89722 -9.89003 -9.88997 -9.88784 -9.88708 -9.88501 -0.95370 -0.79969 -0.69193 -0.68300 -0.66430 -0.61915 -0.58373 -0.56414 -0.51275 -0.47991 -0.45953 -0.43959 -0.43200 -0.42401 -0.38445 -0.37671 -0.36571 -0.35607 -0.34650 -0.34250 -0.34115 -0.33227 -0.31644 -0.30158 -0.29650 -0.28644 -0.27985 -0.27591 -0.25643 -0.25198 -0.20096 -0.07451 0.07029 0.07830 0.08551 0.09794 0.10446 0.10813 0.11512 0.12462 0.13420 0.13571 0.14060 0.14761 0.15222 0.15982 0.16523 0.17717 0.18460 0.19194 0.19722 0.20246 0.21119 0.22419 0.23116 0.23764 0.24008 0.25614 0.26971 0.27710 0.28021 0.29129 0.30972 0.31784 0.32822 0.33966 0.35660 0.36022 0.37408 0.38366 0.39680 0.40358 0.42842 0.43409 0.43808 0.46078 0.46675 0.48450 0.49063 0.50102 0.51706 0.52479 0.53679 0.55424 0.56680 0.58925 0.59592 0.67004 0.68286 0.71967 0.76623 0.78977 0.81586 0.84382 0.88367 0.91736 0.92475 0.95932 1.01167 1.02867 1.03481 1.04348 1.05718 1.07384 1.08887 1.10067 1.12658 1.15141 1.16419 1.18888 1.19534 1.23424 1.24595 1.25862 1.29231 1.29903 1.40328 1.45660 1.50068 1.67267 22.42439 22.51122 22.59491 22.61754 22.62641 22.65615 22.67359 22.68261 22.69420 22.70260 41.51886 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 O C C C C C C C C C C H H H H H H H H H H H H H H H H -0.191756 0.346465 -0.173523 -0.103305 -0.179115 -0.550682 -0.527278 -0.467051 -0.818425 -0.777690 -0.143344 0.236544 0.223180 0.249434 0.228969 0.233506 0.229383 0.243817 0.219902 0.227474 0.213454 0.224490 0.218569 0.231486 0.217016 0.219322 0.169156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.191756 0.346465 0.063021 0.119875 0.070319 -0.088207 -0.054078 -0.019674 -0.161911 -0.109865 0.025812 0.00000 -1.09842538e+00 5.52024534e-01 -4.42838037e-01 1.12534186e+02 -1.71641273e+00 1.02754322e+02 2.16411791e+00 -8.39066671e-01 9.00572351e+01 -10.1818 -0.0006 0.0002 0.0008 3.3111 23.7713 57.9500 86.0584 182.9521 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 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 57.7817 86.0236 182.9478 192.6015 194.9190 240.7318 242.6731 280.2050 308.7367 322.0534 389.5556 410.8933 521.4287 546.3219 567.4614 663.0834 712.1368 735.3358 773.2219 821.6503 829.4334 867.0035 910.5792 922.6920 948.5906 965.1024 971.8313 1001.9108 1023.5967 1041.9626 1060.2483 1067.4744 1091.8458 1118.1465 1134.6944 1151.4371 1168.2892 1182.7486 1202.7482 1230.8076 1245.5773 1261.1517 1261.8093 1286.8043 1302.0878 1313.8350 1321.1576 1354.1037 1384.2867 1391.2023 1396.6058 1464.5238 1470.4640 1472.5218 1477.9961 1485.5275 1490.0353 1495.7993 1632.1410 2855.7047 2954.4632 2968.7456 2971.4581 2980.8346 3000.2762 3008.1086 3013.8532 3051.0667 3056.7208 3057.8931 3062.9153 3066.6811 3070.0242 3077.0773 3081.7148 5.0583 3.1652 1.0840 2.3597 1.2444 2.3300 2.0984 2.1555 2.8116 2.5001 2.0542 2.8895 2.6431 3.5936 3.8775 3.1169 3.0062 3.3000 2.2722 1.3923 2.5376 2.1110 1.8577 2.0883 1.7566 2.0528 1.8646 1.9010 1.4331 1.6205 1.6573 1.6908 1.2971 2.0062 2.1122 1.4226 1.7455 1.7147 1.6876 1.4668 1.6222 1.4740 1.8313 1.3944 1.5482 1.7555 1.7484 1.4826 1.2178 1.2298 1.2159 1.0708 1.0564 1.0581 1.0652 1.0545 1.0634 1.0865 7.8463 1.0834 1.0824 1.0460 1.0705 1.0400 1.0594 1.0613 1.0626 1.1031 1.0899 1.0986 1.0985 1.0983 1.1037 1.1027 1.0993 0.0100 0.0138 0.0214 0.0516 0.0279 0.0796 0.0728 0.0997 0.1579 0.1528 0.1837 0.2874 0.4234 0.6319 0.7357 0.8074 0.8982 1.0513 0.8004 0.5538 1.0286 0.9349 0.9075 1.0475 0.9313 1.1265 1.0376 1.1243 0.8847 1.0366 1.0977 1.1351 0.9110 1.4778 1.6023 1.1113 1.4037 1.4133 1.4384 1.3092 1.4828 1.3813 1.7179 1.3604 1.5465 1.7854 1.7981 1.6016 1.3749 1.4023 1.3973 1.3532 1.3458 1.3517 1.3710 1.3711 1.3911 1.4322 12.3149 5.2056 5.5666 5.4318 5.5690 5.4446 5.6188 5.6583 5.6865 6.0500 6.0001 6.0526 6.0716 6.0856 6.1292 6.1517 6.1510 7.4989 1.8150 0.3918 2.0368 0.6706 1.3881 0.0757 1.5807 4.3228 0.6657 0.3545 2.5127 1.0139 2.2598 3.7271 3.7060 5.1562 4.6583 4.5581 1.6666 3.1086 1.3454 5.7733 3.6869 0.4236 1.2307 6.1193 5.3395 8.0478 3.3242 4.2453 17.5604 4.4172 13.4916 0.3346 3.5242 6.4802 13.8937 1.9781 2.7339 4.0661 0.6379 1.4144 7.6402 4.4771 9.2865 3.1790 0.8341 6.6693 9.5941 18.0596 5.6673 8.2577 2.6081 24.6558 0.1206 6.8861 20.4567 138.0511 111.8094 23.4173 27.9784 52.2906 37.0504 36.1613 26.4701 48.2717 4.0179 35.4717 32.9207 41.9148 21.6331 22.7442 64.3709 35.1131 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.27 0.03 0.35 0.03 -0.01 -0.03 0.01 0.00 -0.03 0.00 0.00 0.02 -0.01 0.01 -0.13 0.11 -0.02 -0.04 -0.03 0.00 -0.10 0.10 -0.02 -0.04 0.05 0.00 0.00 0.03 0.00 0.11 0.01 0.01 -0.16 -0.01 0.00 -0.01 -0.07 0.01 0.02 -0.08 0.01 -0.12 0.13 -0.03 -0.01 0.12 -0.02 -0.08 -0.08 0.01 -0.10 -0.01 0.00 -0.14 0.13 -0.01 -0.10 0.14 -0.03 0.01 0.00 0.01 0.01 0.07 -0.01 0.05 0.07 -0.02 -0.03 0.09 -0.02 0.11 0.02 0.01 0.15 -0.01 0.02 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