Gaussian 09 GINC-KIMIK2029 CBGUSER 000289882 EM64L-G09RevD.01 13-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 140.0951 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,11,1,2/CRV:1.3,2.3,9.3,11.1/rA:23OO1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s5;s8s9;s1s2s4;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16513.inp" -scrdir="/scratch/" chk=000289882.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 000289882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 23 11 4 6 8 12 5 11 13 7 9 14 7 15 16 17 18 10 19 20 10 21 22 1.3814 0.9929 1.2087 1.5566 1.5513 1.5456 1.108 1.5592 1.5023 1.1152 1.5524 1.5118 1.107 1.546 1.1005 1.1035 1.1018 1.1013 1.5065 1.1091 1.1086 1.3394 1.0844 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 4 6 6 8 3 3 3 5 5 11 4 4 4 7 7 9 3 3 3 7 7 15 5 5 5 6 6 17 3 3 3 10 10 19 5 5 10 8 8 9 1 1 2 1 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 10 10 10 11 11 11 23 6 8 12 8 12 12 5 11 13 11 13 13 7 9 14 9 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 19 20 19 20 20 10 21 21 9 22 22 2 4 4 112.561 103.4439 107.4406 112.1343 111.471 111.3888 110.7028 99.818 112.2505 112.2696 113.4762 111.1939 107.8016 103.2387 107.0072 112.0974 109.1027 112.5699 112.3026 106.0368 111.6026 110.2896 111.5005 110.911 106.5683 105.2615 110.7648 111.382 111.2351 111.6941 106.5915 112.579 109.7621 109.701 109.2262 109.6709 105.6672 120.5176 116.3548 123.115 122.5661 115.1263 122.3055 118.8337 110.4521 130.6821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 3 3 3 11 11 11 13 13 13 3 3 5 5 13 13 4 4 4 9 9 9 14 14 14 4 4 7 7 14 14 3 3 3 15 15 15 16 16 16 3 3 19 19 20 20 5 5 21 21 1 1 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 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 8 8 8 8 8 8 9 9 9 9 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 2 4 5 11 13 5 11 13 5 11 13 7 15 16 7 15 16 7 15 16 10 19 20 10 19 20 10 19 20 7 9 14 7 9 14 7 9 14 1 2 1 2 1 2 6 17 18 6 17 18 6 17 18 10 21 10 21 10 21 5 17 18 5 17 18 5 17 18 9 22 9 22 9 22 8 22 8 22 0.6018 178.7607 43.9206 -76.5845 161.7823 -74.0861 165.4088 43.7755 164.0553 43.5503 -78.083 -26.4872 -148.0869 93.6588 88.6738 -32.9258 -151.1801 -147.1295 91.2709 -26.9834 42.1225 -79.7715 164.5426 -70.5484 167.5576 51.8717 164.8693 42.9752 -72.7106 -45.1782 69.8795 -166.5819 74.4338 -170.5085 -46.9699 -163.8375 -48.7798 74.7589 163.2826 -18.8444 51.0385 -131.0885 -72.564 105.309 29.4672 -90.8622 150.6865 -84.0777 155.593 37.1417 150.5508 30.2214 -88.2299 -36.1106 145.1386 74.9509 -103.7999 -159.5226 21.7266 -1.8592 118.1597 -122.8744 119.806 -120.1751 -1.2093 -121.5997 -1.5808 117.385 -4.3459 176.18 117.8512 -61.6229 -126.783 53.7429 1.4442 -179.1191 -179.8922 -0.4555 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3992 LenP2D= 14552. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.42D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00212 0.00802 0.01236 0.01560 0.01752 0.01858 0.01959 0.02203 0.02922 0.03574 0.03972 0.04154 0.04331 0.04585 0.04671 0.04987 0.05008 0.05137 0.05385 0.05543 0.06646 0.06867 0.06962 0.07250 0.08180 0.08747 0.09262 0.09954 0.10256 0.10364 0.13990 0.14651 0.15957 0.16242 0.17932 0.20447 0.22305 0.23600 0.24596 0.25545 0.26179 0.27189 0.27397 0.28632 0.30153 0.31607 0.32126 0.32693 0.32732 0.32807 0.32855 0.33188 0.33359 0.33532 0.33676 0.34013 0.35179 0.35685 0.48935 0.49417 0.53683 0.89268 RFO step: Lambda=-3.74951982D-08. 1 2 0.00081915 0.00000087 0.00000074 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.66025 1.88244 2.36658 2.93743 2.96170 2.93437 2.08611 2.96556 2.86020 2.08838 2.95124 2.88473 2.08512 2.96461 2.08735 2.08381 2.09044 2.08549 2.87694 2.09999 2.09632 2.57084 2.07455 2.07615 1.90040 1.81059 1.88105 1.95609 1.95041 1.93922 1.92348 1.74594 1.97700 1.97736 1.95970 1.92168 1.88109 1.77908 1.87644 1.96414 1.92452 1.97217 1.93953 1.85171 1.93000 1.92532 1.94533 1.92803 1.88399 1.81415 1.92590 1.94840 1.93530 1.96065 1.87998 1.94586 1.93115 1.90933 1.91440 1.91445 1.84600 2.11839 2.05743 2.10705 2.12912 2.05493 2.09914 2.11468 1.93767 2.23083 0.00203 -3.13579 0.74293 -1.34603 2.78749 -1.32737 2.86685 0.71719 2.83646 0.74750 -1.40217 -0.36004 -2.47193 1.72847 1.66183 -0.45005 -2.53285 -2.46500 1.70629 -0.37650 0.80396 -1.33164 2.92455 -1.17448 2.97311 0.94611 2.94350 0.80789 -1.21910 -0.85321 1.17089 -2.97089 1.24831 -3.01077 -0.86937 -2.93888 -0.91478 1.22662 -2.99696 0.14872 1.32428 -1.81322 -0.79511 2.35057 0.63188 -1.44393 2.74923 -1.35688 2.85050 0.76047 2.74400 0.66819 -1.42183 -0.55958 2.60884 1.36629 -1.74848 -2.71609 0.45233 -0.17072 1.89864 -2.27987 1.93125 -2.28258 -0.17790 -2.25746 -0.18810 1.91657 -0.11757 3.02250 2.02764 -1.11548 -2.23518 0.90489 0.00054 -3.13949 3.11455 -0.02547 -0.00005 -0.00001 0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00004 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00005 0.00003 -0.00002 0.00005 0.00000 -0.00001 -0.00010 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00011 -0.00004 -0.00003 -0.00008 0.00002 0.00003 -0.00004 0.00010 -0.00009 0.00004 -0.00006 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00004 -0.00007 0.00015 -0.00012 0.00000 0.00007 -0.00002 0.00000 0.00007 -0.00010 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00005 0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00004 -0.00009 -0.00003 0.00013 0.00000 -0.00017 -0.00017 -0.00024 -0.00031 -0.00011 -0.00018 -0.00025 -0.00010 -0.00017 -0.00023 0.00028 0.00048 0.00034 0.00025 0.00045 0.00031 0.00024 0.00044 0.00030 0.00015 0.00011 0.00015 0.00009 0.00005 0.00008 0.00010 0.00006 0.00009 0.00001 -0.00001 -0.00005 0.00012 0.00010 0.00006 0.00016 0.00014 0.00010 0.00201 0.00183 0.00198 0.00179 0.00200 0.00181 0.00021 0.00033 0.00024 0.00022 0.00035 0.00025 0.00025 0.00037 0.00028 0.00007 0.00021 0.00007 0.00021 0.00008 0.00023 -0.00029 -0.00036 -0.00037 -0.00046 -0.00052 -0.00054 -0.00045 -0.00051 -0.00052 -0.00009 -0.00026 -0.00008 -0.00025 -0.00007 -0.00024 -0.00003 0.00014 -0.00018 0.00000 -0.00006 -0.00001 0.00001 0.00016 -0.00007 0.00006 0.00001 -0.00009 -0.00018 0.00002 -0.00005 0.00003 0.00001 0.00006 0.00002 -0.00001 0.00000 -0.00004 -0.00007 0.00001 -0.00001 -0.00005 -0.00002 -0.00002 0.00009 -0.00006 0.00002 -0.00006 0.00003 0.00008 -0.00002 -0.00003 -0.00022 -0.00015 0.00024 0.00011 0.00006 -0.00006 0.00014 0.00007 -0.00006 -0.00011 0.00002 -0.00001 -0.00001 0.00012 0.00000 -0.00003 -0.00006 0.00000 -0.00003 0.00000 0.00005 -0.00004 0.00002 0.00001 -0.00005 -0.00001 0.00010 -0.00002 -0.00002 0.00002 -0.00007 0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00015 -0.00014 0.00034 0.00032 0.00011 -0.00006 0.00015 0.00009 -0.00008 0.00014 0.00014 -0.00003 0.00018 0.00000 0.00002 0.00003 0.00001 0.00003 0.00003 0.00007 0.00009 0.00009 0.00015 0.00006 0.00012 0.00020 0.00010 0.00017 0.00008 -0.00001 0.00006 -0.00016 -0.00020 -0.00003 -0.00032 -0.00036 -0.00020 -0.00001 -0.00005 0.00012 0.00069 0.00067 0.00071 0.00069 0.00038 0.00036 0.00016 0.00012 0.00011 0.00006 0.00002 0.00001 0.00016 0.00012 0.00011 0.00009 -0.00001 0.00006 -0.00003 -0.00011 -0.00021 -0.00008 -0.00009 -0.00006 -0.00010 -0.00011 -0.00008 -0.00020 -0.00021 -0.00018 -0.00021 -0.00004 -0.00021 -0.00004 -0.00019 -0.00002 0.00006 -0.00012 0.00015 -0.00002 -0.00011 -0.00001 0.00006 0.00019 -0.00009 0.00010 0.00000 -0.00010 -0.00028 0.00003 -0.00006 0.00001 0.00002 0.00006 0.00000 -0.00003 -0.00001 -0.00003 -0.00010 0.00000 0.00001 -0.00004 -0.00002 -0.00003 0.00007 0.00005 -0.00002 -0.00009 -0.00005 0.00010 0.00001 -0.00007 -0.00012 -0.00024 0.00028 0.00005 0.00010 -0.00004 0.00013 0.00008 -0.00008 -0.00007 -0.00001 -0.00005 -0.00008 0.00026 -0.00012 -0.00003 0.00001 -0.00002 -0.00003 0.00007 -0.00005 -0.00004 0.00006 -0.00004 -0.00005 -0.00001 0.00015 0.00000 -0.00005 0.00005 -0.00010 0.00004 -0.00002 0.00004 -0.00002 -0.00010 0.00012 -0.00002 0.00034 0.00015 -0.00007 -0.00030 -0.00015 -0.00002 -0.00026 -0.00011 0.00004 -0.00020 -0.00005 0.00029 0.00050 0.00037 0.00026 0.00048 0.00035 0.00031 0.00053 0.00040 0.00030 0.00017 0.00027 0.00028 0.00015 0.00025 0.00018 0.00005 0.00015 -0.00015 -0.00021 -0.00008 -0.00020 -0.00026 -0.00014 0.00015 0.00008 0.00021 0.00270 0.00250 0.00269 0.00248 0.00238 0.00218 0.00037 0.00046 0.00035 0.00028 0.00036 0.00026 0.00041 0.00049 0.00039 0.00015 0.00020 0.00013 0.00018 -0.00003 0.00002 -0.00037 -0.00044 -0.00043 -0.00056 -0.00064 -0.00062 -0.00065 -0.00072 -0.00070 -0.00030 -0.00030 -0.00028 -0.00028 -0.00026 -0.00026 0.00003 0.00003 -0.00002 -0.00002 2.66014 1.88243 2.36664 2.93762 2.96161 2.93448 2.08611 2.96545 2.85992 2.08841 2.95118 2.88474 2.08514 2.96467 2.08735 2.08379 2.09043 2.08546 2.87684 2.09998 2.09633 2.57080 2.07453 2.07613 1.90047 1.81064 1.88103 1.95600 1.95036 1.93932 1.92348 1.74587 1.97688 1.97712 1.95998 1.92173 1.88119 1.77904 1.87657 1.96423 1.92443 1.97210 1.93952 1.85166 1.92993 1.92559 1.94521 1.92800 1.88400 1.81413 1.92587 1.94848 1.93525 1.96062 1.88004 1.94582 1.93110 1.90932 1.91455 1.91445 1.84595 2.11844 2.05733 2.10709 2.12910 2.05497 2.09912 2.11458 1.93779 2.23081 0.00237 -3.13564 0.74287 -1.34633 2.78734 -1.32740 2.86659 0.71708 2.83650 0.74730 -1.40222 -0.35975 -2.47142 1.72883 1.66210 -0.44957 -2.53250 -2.46469 1.70683 -0.37610 0.80426 -1.33147 2.92482 -1.17419 2.97326 0.94636 2.94368 0.80794 -1.21895 -0.85336 1.17068 -2.97098 1.24811 -3.01104 -0.86951 -2.93874 -0.91470 1.22683 -2.99426 0.15122 1.32697 -1.81074 -0.79273 2.35275 0.63225 -1.44347 2.74958 -1.35660 2.85086 0.76073 2.74441 0.66868 -1.42144 -0.55942 2.60904 1.36642 -1.74830 -2.71611 0.45235 -0.17110 1.89819 -2.28030 1.93069 -2.28321 -0.17852 -2.25811 -0.18882 1.91587 -0.11787 3.02220 2.02736 -1.11576 -2.23544 0.90463 0.00056 -3.13946 3.11453 -0.02550 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.004810 0.000819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.716058e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 23 11 4 6 8 12 5 11 13 7 9 14 7 15 16 17 18 10 19 20 10 21 22 1.4077 0.9961 1.2523 1.5544 1.5673 1.5528 1.1039 1.5693 1.5136 1.1051 1.5617 1.5265 1.1034 1.5688 1.1046 1.1027 1.1062 1.1036 1.5224 1.1113 1.1093 1.3604 1.0978 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 11 4 4 4 6 6 8 3 3 3 5 5 11 4 4 4 7 7 9 3 3 3 7 7 15 5 5 5 6 6 17 3 3 3 10 10 19 5 5 10 8 8 9 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 23 23 6 6 6 8 8 8 12 12 12 4 4 4 8 8 8 12 12 12 4 4 4 6 6 6 12 12 12 3 3 3 11 11 11 13 13 13 3 3 5 5 13 13 4 4 4 9 9 9 14 14 14 4 4 7 7 14 14 3 3 3 15 15 15 16 16 16 3 3 19 19 20 20 5 5 21 1 1 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 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 8 8 8 8 8 8 9 9 9 11 11 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 2 4 5 11 13 5 11 13 5 11 13 7 15 16 7 15 16 7 15 16 10 19 20 10 19 20 10 19 20 7 9 14 7 9 14 7 9 14 1 2 1 2 1 2 6 17 18 6 17 18 6 17 18 10 21 10 21 10 21 5 17 18 5 17 18 5 17 18 9 22 9 22 9 22 8 22 8 0.1165 -179.6673 42.567 -77.1217 159.7116 -76.0529 164.2585 41.0918 162.517 42.8284 -80.3383 -20.6288 -141.6309 99.0338 95.2161 -25.7861 -145.1213 -141.2343 97.7635 -21.5717 46.0636 -76.2974 167.5643 -67.2926 170.3464 54.2081 168.6499 46.2889 -69.8494 -48.8852 67.0872 -170.2197 71.523 -172.5046 -49.8115 -168.3856 -52.4132 70.2799 -171.7132 8.521 75.8759 -103.8899 -45.5565 134.6777 36.2039 -82.7312 157.5193 -77.7434 163.3216 43.572 157.2195 38.2844 -81.4651 -32.0614 149.4754 78.2826 -100.1807 -155.6203 25.9164 -9.7817 108.7839 -130.6271 110.6525 -130.782 -10.1929 -129.3431 -10.7775 109.8116 -6.7361 173.1764 116.1753 -63.9123 -128.0663 51.8461 0.0308 -179.8795 178.4507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,11,1,2/CRV:1.3,2.3,9.3,11.1/rA:23OO1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s5;s8s9;s1s2s4;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231559 0.000000 3.735020 2.950991 0.000000 2.369750 2.466821 1.556557 0.000000 2.860924 3.617265 2.383649 1.559231 0.000000 4.098648 3.382160 1.551269 2.439689 2.462394 0.000000 3.595203 3.758240 2.474170 2.439209 1.552385 1.545974 0.000000 4.870463 4.400716 1.545641 2.500808 2.918374 2.559435 3.263450 0.000000 4.186397 4.866272 2.838246 2.468982 1.511846 3.138184 2.496342 2.497122 0.000000 4.958445 5.141189 2.538985 2.790519 2.477150 3.150810 3.145544 1.506453 1.339408 0.000000 1.381449 1.208687 2.539831 1.502313 2.560169 3.068685 3.062836 3.844136 3.831214 4.284691 0.000000 4.068766 2.688583 1.107995 2.224893 3.385772 2.210828 3.394545 2.197160 3.909471 3.481593 2.717423 0.000000 2.718334 3.066675 2.232096 1.115212 2.220855 3.431383 3.428657 2.647135 2.640511 2.811375 2.127217 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2.820256 2.207302 3.036219 3.283638 1.102707 2.210644 3.460444 4.136814 4.197363 3.192585 2.379200 4.073535 4.114472 1.785101 0.000000 3.638088 3.009867 3.175965 2.861289 2.205455 2.218597 1.106213 4.310119 3.478263 4.285436 2.854074 3.854567 3.894276 2.470972 3.019413 2.356754 0.000000 4.888701 4.467621 3.343784 3.402785 2.219869 2.234960 1.103591 3.871970 2.685404 3.437811 4.087665 4.285191 4.284832 2.744683 2.399249 2.908462 1.784535 0.000000 5.048964 4.782813 2.205223 2.897537 3.674217 3.544396 4.330901 1.111266 3.215966 2.166226 4.167823 2.464911 2.644475 4.592672 3.672332 4.298038 5.188524 4.913121 0.000000 5.853581 5.085564 2.187679 3.471402 3.796065 2.773480 3.839371 1.109324 3.279701 2.164808 4.722045 2.592851 3.737996 4.876685 2.394150 3.553392 4.798738 4.162148 1.770734 0.000000 5.020569 5.703941 3.923734 3.463250 2.258959 4.024011 3.201799 3.526347 1.097805 2.140571 4.714833 5.004089 3.538999 2.479188 4.161290 5.060738 4.057071 3.056048 4.154746 4.192367 0.000000 6.071448 6.231834 3.549199 3.890031 3.522936 4.089757 4.215704 2.254280 2.136518 1.098654 5.401423 4.407472 3.770239 4.291811 3.847457 5.162765 5.287312 4.222854 2.635266 2.564727 2.475276 0.000000 0.996143 2.381709 4.521503 3.273304 3.980411 4.979874 4.540146 5.733665 5.322016 6.008193 1.970235 4.609903 3.477961 3.654405 6.072802 4.933277 4.064503 5.528919 5.895102 6.652239 5.950936 7.035294 0.000000 1.9147370 0.9066545 0.8518518 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3985 LenP2D= 14500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.39D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.679641940356 -499.687301436042 -0.007659495686 -499.878150250610 -0.190848814568 -499.831270305395 0.046879945215 -499.936707774179 -0.105437468784 -499.943397747384 -0.006689973205 -499.943660026442 -0.000262279058 -499.943714164692 -0.000054138249 -499.943717537214 -0.000003372523 -499.943663903233 0.000053633982 -499.943664215719 -0.000000312486 -499.943664162314 0.000000053405 -499.943664264591 -0.000000102277 -499.943664277792 -0.000000013200 -499.943664278102 -0.000000000311 -499.943664278155 -0.000000000053 -499.943664278145 0.000000000010 -499.943664278150 -0.000000000005 -499.943664278 18 4.979202074466e+02 -2.453163814209e+03 8.120661002274e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.49677485e-01 3.70671288e-01 1.08080084e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.002273093 0.030882648 0.004517218 -0.028572211 -0.064371639 -0.003444667 -0.001691391 -0.002399880 -0.005736926 0.006928834 -0.006748629 -0.000326200 -0.006102667 0.005831065 -0.002468605 -0.001601858 -0.008683901 0.000330173 -0.003435666 0.005475322 0.010112773 -0.002012497 -0.007965529 -0.004047958 -0.008828581 0.011700649 0.007852506 0.011016746 -0.010101499 -0.009443501 0.019124556 0.041980312 0.000222997 0.001432583 0.002093866 0.000742296 -0.001415643 -0.001180932 0.005122042 0.002894053 -0.002359586 -0.001063412 0.002481627 -0.001688930 -0.000917293 -0.001142349 0.000024986 -0.000164146 -0.003365024 0.000414765 0.001188674 0.001250921 0.001710959 0.000348782 0.000878284 -0.000320846 -0.001775987 0.000002091 -0.000877270 -0.000168191 0.007274609 0.006400270 0.001202376 0.006968072 0.004717186 -0.000920944 0.000188603 -0.004533388 -0.001162007 0.064371639 0.011709776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.951322543034 -499.951337309257 -0.000014766223 -499.951337005225 0.000000304031 -499.951337449340 -0.000000444115 -499.951337487074 -0.000000037734 -499.951337490210 -0.000000003136 -499.951337490261 -0.000000000051 -499.951337490290 -0.000000000028 -499.951337490287 0.000000000003 -499.951337490 9 4.974557468913e+02 -2.441561502872e+03 8.065509508152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 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 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 -18.808399 -18.765884 -10.033997 -9.916912 -9.913179 -9.904608 -9.900059 -9.899675 -9.898596 -9.891612 -9.885427 -1.013843 -0.933412 -0.790822 -0.698183 -0.679376 -0.664708 -0.582907 -0.577822 -0.526344 -0.494854 -0.467151 -0.460584 -0.429449 -0.407813 -0.404569 -0.389653 -0.384657 -0.367748 -0.351563 -0.348163 -0.334776 -0.305976 -0.294562 -0.289648 -0.288071 -0.278605 -0.272143 -0.270840 -0.231015 -0.209831 -0.053865 -0.018756 0.037502 0.090776 0.102060 0.106785 0.114581 0.120781 0.125457 0.132024 0.138769 0.149617 0.156027 0.160381 0.166491 0.186175 0.192382 0.204777 0.210543 0.231708 0.237498 0.246000 0.252380 0.276827 0.284590 0.292796 0.310528 0.314422 0.319477 0.330890 0.336944 0.356902 0.363784 0.384633 0.393577 0.404842 0.418894 0.423078 0.437624 0.437726 0.456810 0.458275 0.468042 0.476196 0.496181 0.524003 0.529568 0.541903 0.567521 0.606829 0.615186 0.643401 0.667248 0.685753 0.714263 0.722950 0.770972 0.819449 0.858235 0.885434 0.892931 0.927937 0.939439 0.986592 0.998005 1.019819 1.051431 1.066526 1.081238 1.119143 1.125927 1.149922 1.181954 1.195179 1.236196 1.248715 1.328758 1.362439 1.438433 1.492702 1.606135 1.728927 22.355608 22.486809 22.549619 22.593280 22.639142 22.665125 22.669157 22.682126 22.720471 41.463621 41.547352 29.116042 29.116905 15.956685 15.955764 15.958216 15.958779 15.956698 15.957139 15.956620 15.957948 15.958096 2.507095 2.857016 1.322107 1.506931 1.469179 1.499513 1.681939 1.454793 1.575281 1.359158 1.224742 1.127999 1.619908 1.698032 1.530577 1.267705 1.261868 1.318061 1.273969 1.335646 1.999211 1.324679 1.339170 1.319669 1.414072 1.479734 2.110888 1.393712 2.341981 1.264348 2.256712 1.405659 1.542164 1.314838 1.143454 1.115490 1.153962 1.257009 1.139670 1.298152 1.234426 1.364644 2.009191 1.702737 1.354882 1.361161 1.367761 1.410290 1.464802 1.209346 1.665019 1.489834 1.202604 1.634845 1.575059 1.441256 1.459591 1.454067 1.486452 1.379651 1.670347 1.770168 1.565623 1.477169 1.614751 1.736006 1.905757 1.805747 2.411956 2.433822 2.413489 2.336573 2.406944 2.083660 2.582586 2.076124 1.854045 2.011706 2.221052 1.930768 2.527559 2.423701 2.572383 2.087584 2.265907 2.224532 2.343699 2.776531 2.820654 2.950471 2.849049 2.875138 2.983144 2.945395 2.914589 3.031279 3.105375 3.100258 2.828050 2.846704 2.767002 2.734497 2.666656 2.688888 2.742382 2.853805 2.793250 2.891673 2.864181 2.982431 4.869978 5.221259 57.409000 57.400020 57.409074 57.412693 57.409477 57.385753 57.400103 57.375839 57.381369 105.853657 105.840886 4.974557468913D+02 PT1204.900S 2018-04-13T01:26:51.000+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 O O C C C C C C C C C H H H H H H H H H H H H -0.425811 -0.201758 -0.169135 -0.230847 -0.207469 -0.476163 -0.487143 -0.485141 -0.217748 -0.205212 0.112396 0.256404 0.288890 0.262633 0.213293 0.252225 0.238324 0.230208 0.216370 0.218445 0.232218 0.209091 0.375929 0.00000 -9.90461 -9.90006 -9.89968 -9.89860 -9.89161 -9.88543 -1.01384 -0.93341 -0.79082 -0.69818 -0.67938 -0.66471 -0.58291 -0.57782 -0.52634 -0.49485 -0.46715 -0.46058 -0.42945 -0.40781 -0.40457 -0.38965 -0.38466 -0.36775 -0.35156 -0.34816 -0.33478 -0.30598 -0.29456 -0.28965 -0.28807 -0.27860 -0.27214 -0.27084 -0.23102 -0.20983 -0.05387 -0.01876 0.03750 0.09078 0.10206 0.10679 0.11458 0.12078 0.12546 0.13202 0.13877 0.14962 0.15603 0.16038 0.16649 0.18617 0.19238 0.20478 0.21054 0.23171 0.23750 0.24600 0.25238 0.27683 0.28459 0.29280 0.31053 0.31442 0.31948 0.33089 0.33694 0.35690 0.36378 0.38463 0.39358 0.40484 0.41889 0.42308 0.43762 0.43773 0.45681 0.45828 0.46804 0.47620 0.49618 0.52400 0.52957 0.54190 0.56752 0.60683 0.61519 0.64340 0.66725 0.68575 0.71426 0.72295 0.77097 0.81945 0.85823 0.88543 0.89293 0.92794 0.93944 0.98659 0.99801 1.01982 1.05143 1.06653 1.08124 1.11914 1.12593 1.14992 1.18195 1.19518 1.23620 1.24871 1.32876 1.36244 1.43843 1.49270 1.60614 1.72893 22.35561 22.48681 22.54962 22.59328 22.63914 22.66512 22.66916 22.68213 22.72047 41.46362 41.54735 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13238 0.85935 0.95486 0.89259 1.03422 1.14995 1.25624 0.24554 0.38871 0.50541 1.13253 0.85915 0.97677 0.85244 1.24288 1.11360 1.01970 0.37620 0.30184 0.35484 1.17436 0.81411 0.72258 0.59662 0.86336 0.87264 0.86807 0.07013 0.11127 0.07060 1.17430 0.81400 0.72532 0.60892 0.83716 0.89370 0.90772 0.01678 0.05643 0.17876 1.17436 0.81406 0.72696 0.61349 0.86596 0.90449 0.83857 0.08282 0.15593 0.03327 1.17432 0.81424 0.72424 0.62981 0.93223 0.87744 0.83984 0.22192 0.15705 0.08549 1.17434 0.81420 0.72654 0.63024 0.92759 0.83181 0.88299 0.25818 0.08046 0.14888 1.17429 0.81418 0.72549 0.65757 0.87211 0.88594 0.90884 0.10587 0.15076 0.19970 1.17446 0.81410 0.75293 0.50451 0.87044 0.89552 0.81414 0.04212 0.14863 0.18824 1.17446 0.81419 0.75276 0.51131 0.90725 0.86103 0.80963 0.12493 0.05968 0.18383 1.17472 0.81378 0.81086 0.26931 0.91557 0.78174 0.71440 0.13783 0.07917 0.18454 0.51687 0.23646 0.51096 0.19905 0.51654 0.23557 0.51584 0.27063 0.51434 0.23445 0.51612 0.24385 0.51480 0.26447 0.51083 0.27202 0.51112 0.26838 0.51544 0.26258 0.51509 0.28092 0.47387 0.15121 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 O O C C C C C C C C C H H H H H H H H H H H H -0.419240 -0.229949 -0.163745 -0.213094 -0.209906 -0.456560 -0.475232 -0.494763 -0.205081 -0.199067 0.118081 0.246672 0.289985 0.247884 0.213526 0.251206 0.240031 0.220735 0.217147 0.220494 0.221974 0.203986 0.374915 0.00000 3.62638137e-01 3.50172196e-01 -9.18368425e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9217 0.8900 -0.2334 1.3024 -61.6165 -67.2320 -64.6254 -5.3560 -0.0087 2.8867 2.8748 -2.7407 -0.1341 -5.3560 -0.0087 2.8867 -28.6748 1.1558 -7.5310 6.0081 22.7511 -9.1727 -3.1311 -1.7152 1.9263 -0.9070 -990.4408 -467.7379 -399.9919 -66.1674 17.1669 23.6221 15.3567 10.0973 8.0047 -269.6408 -260.9726 -148.9032 8.2281 4.8528 6.9327 0 -499.9513375 3.696E-9 2.836E-5 2.1373319,-2.0376481,-0.0996837,-3.9820489,-0.0065002,2.1461652 C01 [X(C9H12O2)] 0.3626381 0.3501722 -0.0918368 @ -0.000000790 -0.000063489 0.000001033 -0.000010211 -0.000020067 0.000021093 0.000004553 -0.000044966 0.000034294 -0.000098606 0.000061837 0.000090285 0.000000083 -0.000013651 -0.000062990 -0.000018165 -0.000009942 -0.000026555 0.000016481 0.000043565 -0.000002462 0.000034960 0.000024738 0.000002904 0.000028584 -0.000015986 -0.000028820 -0.000012569 -0.000014664 -0.000001612 0.000058357 0.000053115 -0.000018485 -0.000008881 -0.000003661 0.000017991 0.000009578 -0.000022753 -0.000023722 0.000000957 0.000006060 -0.000010990 0.000007148 0.000017290 0.000013198 0.000015698 0.000013444 0.000034327 0.000002262 0.000023375 -0.000001397 0.000000496 0.000017942 -0.000009971 -0.000013802 -0.000032412 0.000005945 0.000000187 -0.000010125 0.000006029 -0.000009293 0.000000291 -0.000026740 -0.000010146 -0.000011471 -0.000011853 0.000003117 0.000001532 -0.000001503 140.0951 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,11,1,2/CRV:1.3,2.3,9.3,11.1/rA:23OO1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s5;s8s9;s1s2s4;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000289882 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,11,1,2/CRV:1.3,2.3,9.3,11.1/rA:23OO1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s5;s8s9;s1s2s4;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17120.inp" -scrdir="/scratch/" chk=000289882-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 000289882 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 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 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 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 (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| 0.000607 0.000130 0.047032 0.009505 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.464631e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 637.6034782368 134 312 134 41 41 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 23 23 23 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 0 140.0951 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,11,1,2/CRV:1.3,2.3,9.3,11.1/rA:23OO1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s5;s8s9;s1s2s4;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318329 0.000000 3.796112 2.933956 0.000000 2.408556 2.486684 1.554420 0.000000 3.120059 3.471469 2.393543 1.569305 0.000000 4.377161 3.178661 1.567263 2.455556 2.465940 0.000000 3.906008 3.385764 2.506144 2.432139 1.561728 1.568803 0.000000 4.883426 4.436111 1.552803 2.510228 2.961734 2.582858 3.375115 0.000000 4.381323 4.797757 2.831046 2.496943 1.526532 3.088172 2.533951 2.522484 0.000000 5.063554 5.144734 2.541843 2.823215 2.518631 3.126769 3.241801 1.522414 1.360428 0.000000 1.407745 1.252340 2.562475 1.513552 2.560235 3.111506 3.003604 3.869879 3.859655 4.327078 0.000000 4.036973 2.756424 1.103920 2.219164 3.388217 2.218365 3.392949 2.194090 3.907520 3.488094 2.735818 0.000000 2.539317 3.226237 2.235212 1.105125 2.208227 3.440051 3.417702 2.652023 2.674733 2.850034 2.129226 2.742032 0.000000 2.841678 3.788229 3.402574 2.237759 1.103399 3.438376 2.236724 3.994078 2.182202 3.393568 2.782615 4.309871 2.651162 0.000000 5.433835 4.253049 2.212129 3.346943 3.157864 1.104577 2.224664 2.620958 3.320479 3.094300 4.187077 2.820426 4.204153 4.174753 0.000000 4.528533 2.820255 2.207301 3.036219 3.283637 1.102707 2.210644 3.460444 4.136813 4.197363 3.192585 2.379200 4.073535 4.114472 1.785101 0.000000 3.638088 3.009867 3.175965 2.861289 2.205454 2.218597 1.106214 4.310120 3.478263 4.285436 2.854074 3.854567 3.894276 2.470971 3.019414 2.356754 0.000000 4.888701 4.467621 3.343783 3.402785 2.219868 2.234960 1.103591 3.871970 2.685403 3.437811 4.087666 4.285190 4.284832 2.744683 2.399249 2.908462 1.784535 0.000000 5.048964 4.782812 2.205223 2.897537 3.674217 3.544396 4.330901 1.111266 3.215966 2.166226 4.167823 2.464911 2.644475 4.592672 3.672332 4.298037 5.188524 4.913121 0.000000 5.853581 5.085563 2.187679 3.471403 3.796065 2.773480 3.839370 1.109324 3.279701 2.164808 4.722045 2.592850 3.737995 4.876685 2.394150 3.553392 4.798738 4.162148 1.770734 0.000000 5.020569 5.703940 3.923734 3.463250 2.258959 4.024011 3.201799 3.526347 1.097805 2.140571 4.714834 5.004088 3.538999 2.479188 4.161290 5.060738 4.057071 3.056048 4.154746 4.192367 0.000000 6.071447 6.231833 3.549199 3.890031 3.522936 4.089756 4.215704 2.254280 2.136518 1.098654 5.401422 4.407471 3.770239 4.291811 3.847457 5.162765 5.287312 4.222854 2.635265 2.564727 2.475276 0.000000 0.996144 2.381709 4.521503 3.273303 3.980411 4.979874 4.540146 5.733665 5.322015 6.008192 1.970234 4.609903 3.477961 3.654405 6.072802 4.933277 4.064503 5.528920 5.895102 6.652239 5.950935 7.035293 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:10,9,8,7,6,5,3,4,11,1,2/CRV:1.3,2.3,9.3,11.1/rA:23OO1CCCCCCC3C3C3HHHHHHHHHHHH/rB:;;s3;s4;s3;s5s6;s3;s5;s8s9;s1s2s4;s3;s4;s5;s6;s6;s7;s7;s8;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.9147369 0.9066545 0.8518519 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= 4095 NPrTT= 20770 LenC2= 3985 LenP2D= 14500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.39D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 134 134 134 134 134 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.692720950315 -499.665405197676 0.027315752639 -499.854051318342 -0.188646120666 -499.810560464497 0.043490853845 -499.928759558554 -0.118199094057 -499.950868673121 -0.022109114567 -499.951114933025 -0.000246259905 -499.951289886279 -0.000174953254 -499.951299633356 -0.000009747077 -499.951404925468 -0.000105292112 -499.951405157559 -0.000000232091 -499.951405162357 -0.000000004798 -499.951405249008 -0.000000086651 -499.951405277574 -0.000000028566 -499.951405278304 -0.000000000730 -499.951405278406 -0.000000000101 -499.951405278400 0.000000000006 -499.951405278 17 4.974554597458e+02 -2.441561391684e+03 8.065510484231e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147429. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 1.20D+02 4.56D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 7.38D+01 2.74D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 1.42D-01 3.59D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 3.13D-05 5.19D-04. 37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 3.30D-09 7.64D-06. 3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 3.38D-13 7.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 316 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.285 -0.640 91.261 6.877 -4.296 83.146 165.278 -2.694 176.467 19.181 -12.439 143.755 (Enter /mnt/data/applications/G09/g09/l716.exe) PT856.200S 2018-04-13T01:30:38.000+02:00 -18.80840 -18.76587 -10.03399 -9.91691 -9.91319 -9.90463 -9.90006 -9.89969 -9.89859 -9.89161 -9.88543 -1.01384 -0.93341 -0.79083 -0.69818 -0.67937 -0.66470 -0.58291 -0.57782 -0.52634 -0.49486 -0.46716 -0.46058 -0.42945 -0.40781 -0.40457 -0.38965 -0.38466 -0.36775 -0.35156 -0.34816 -0.33477 -0.30597 -0.29456 -0.28965 -0.28807 -0.27860 -0.27214 -0.27084 -0.23101 -0.20983 -0.05386 -0.01876 0.03750 0.09077 0.10205 0.10679 0.11458 0.12078 0.12546 0.13203 0.13877 0.14961 0.15603 0.16039 0.16650 0.18618 0.19238 0.20478 0.21055 0.23173 0.23750 0.24600 0.25239 0.27683 0.28460 0.29279 0.31056 0.31443 0.31949 0.33092 0.33694 0.35689 0.36379 0.38464 0.39358 0.40486 0.41886 0.42306 0.43762 0.43773 0.45680 0.45827 0.46805 0.47620 0.49618 0.52399 0.52957 0.54190 0.56752 0.60682 0.61518 0.64340 0.66727 0.68573 0.71423 0.72292 0.77098 0.81946 0.85825 0.88542 0.89291 0.92794 0.93944 0.98660 0.99800 1.01981 1.05141 1.06652 1.08123 1.11914 1.12594 1.14993 1.18193 1.19517 1.23616 1.24871 1.32875 1.36245 1.43842 1.49270 1.60615 1.72894 22.35561 22.48681 22.54961 22.59327 22.63914 22.66513 22.66915 22.68212 22.72047 41.46362 41.54736 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 O O C C C C C C C C C H H H H H H H H H H H H -0.419234 -0.229991 -0.164540 -0.212689 -0.210191 -0.456283 -0.475240 -0.494628 -0.205014 -0.199002 0.118197 0.246773 0.289897 0.247905 0.213528 0.251178 0.240041 0.220758 0.217167 0.220522 0.221972 0.203965 0.374911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.044323 -0.229991 0.082233 0.077208 0.037713 0.008423 -0.014442 -0.056939 0.016958 0.004963 0.118197 0.00000 -3.40377906e-01 -3.82473544e-01 -2.21042481e-02 1.05284904e+02 -6.40254101e-01 9.12612066e+01 6.87717041e+00 -4.29619780e+00 8.31461361e+01 -0.0009 -0.0007 -0.0004 14.8885 20.4949 25.2144 36.5883 134.7925 148.6235 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 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 31.1685 134.7793 148.5948 160.9680 253.7932 311.3628 337.1979 409.0168 437.1973 501.6344 571.4703 580.9676 652.3886 691.8146 696.1566 734.9992 784.4701 826.4558 840.7444 864.7169 890.9721 923.5791 929.4971 959.8646 963.2967 983.5876 1023.8193 1029.7409 1061.2502 1066.7178 1086.2575 1130.8761 1151.8836 1174.9919 1182.4389 1215.8885 1224.5586 1239.0886 1264.5056 1285.3416 1294.6259 1308.4787 1315.8081 1333.2056 1363.4564 1369.3666 1453.9939 1464.0990 1480.2610 1652.3316 1657.7305 2951.0607 2997.9477 2999.4003 3016.5701 3033.3876 3043.4683 3053.4249 3065.1170 3087.3385 3100.4819 3132.7150 3506.0681 8.3828 4.3727 2.0583 3.8356 3.2249 2.5061 4.4356 3.7324 2.3764 3.0877 1.9365 3.2555 1.9366 2.3457 3.0989 2.4274 1.8176 2.4424 5.4059 2.3746 2.8687 1.9843 2.7973 1.8093 1.4418 3.4425 2.1997 2.1095 1.7421 1.6374 1.7963 1.4042 1.1246 1.2298 1.1015 1.5126 1.2308 1.3902 1.3910 1.7849 1.4508 1.5825 1.4318 1.5210 1.8636 1.6364 1.0870 1.0830 1.0960 8.3580 6.4304 1.0620 1.0925 1.0663 1.0637 1.0834 1.0873 1.0892 1.0994 1.1041 1.0847 1.1005 1.0639 0.0048 0.0468 0.0268 0.0586 0.1224 0.1431 0.2971 0.3679 0.2676 0.4578 0.3726 0.6474 0.4856 0.6615 0.8849 0.7726 0.6590 0.9829 2.2514 1.0461 1.3417 0.9973 1.4239 0.9822 0.7883 1.9622 1.3585 1.3179 1.1560 1.0977 1.2488 1.0581 0.8791 1.0004 0.9074 1.3175 1.0874 1.2576 1.3104 1.7374 1.4327 1.5964 1.4605 1.5929 2.0412 1.8080 1.3540 1.3678 1.4149 13.4446 10.4116 5.4489 5.7853 5.6521 5.7029 5.8736 5.9338 5.9829 6.0853 6.2004 6.1433 6.3634 7.7051 0.9301 0.8265 0.0801 0.5605 0.9123 3.4683 1.6304 10.4644 4.7383 0.7077 48.7245 36.9840 89.2565 16.7051 17.9174 22.4110 1.2952 14.8247 0.7466 13.1977 9.1427 1.2448 4.1389 0.5010 3.1106 61.9676 63.6729 7.6200 55.1795 72.9356 47.3193 2.5432 1.1479 0.5653 2.5979 12.7038 1.7285 3.3508 3.0936 11.1379 4.5964 10.6778 2.2214 14.3649 32.1236 0.7474 6.2179 12.9339 15.4326 197.5692 1.9772 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