Gaussian 09 GINC-KIMIK2125 CBGUSER 000089261 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,5,7,4,6,3,9,2,1/CRV:2.3,4.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s1s2s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3508.inp" -scrdir="/scratch/" chk=000089261.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000089261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 9 10 9 4 6 7 11 5 12 13 8 14 15 9 16 17 8 18 19 20 21 22 1.3662 1.4314 1.2233 1.5358 1.5214 1.4978 1.0975 1.529 1.0955 1.0982 1.4915 1.0947 1.0939 1.5097 1.0964 1.0977 1.3362 1.0808 1.0803 1.0942 1.0932 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 8 8 14 3 3 3 9 9 16 3 3 8 5 5 7 1 1 2 1 1 1 20 20 21 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 8 8 8 9 9 9 10 10 10 10 10 10 10 6 7 11 7 11 11 5 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 8 18 18 7 19 19 2 6 6 20 21 22 21 22 22 115.4954 112.318 102.2842 109.9908 113.1915 110.1542 108.6069 105.9827 111.9362 111.2993 111.4444 109.2288 106.9805 102.7367 111.6789 111.106 110.3716 111.8824 108.9883 112.017 110.6579 109.8938 107.4612 109.168 107.5067 111.791 124.0741 124.0688 111.8506 123.8391 124.2756 125.9144 108.7812 125.3044 110.2415 108.1149 110.2401 108.731 110.7201 108.7258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 14 14 15 15 3 3 16 16 17 17 3 3 18 18 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 8 2 6 20 21 22 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 8 18 8 18 8 18 8 14 15 8 14 15 8 14 15 7 19 7 19 7 19 1 2 1 2 1 2 5 19 5 19 -0.0038 179.971 -61.2942 179.9718 61.2449 -143.7566 94.5528 -25.1126 -22.0848 -143.7754 96.5592 93.1736 -28.517 -148.1824 -64.4755 175.6327 57.0565 -179.6942 60.414 -58.1622 58.5025 -61.3894 -179.9655 14.2838 -168.5725 135.3547 -47.5016 -101.9788 75.1649 22.0007 -96.2875 141.791 144.0062 25.718 -96.2035 -98.0042 143.7076 21.7861 -13.8831 168.183 105.3212 -72.6128 -133.1335 48.9326 149.3644 -30.6607 -88.892 91.0829 27.4162 -152.6089 -0.3183 177.6049 -177.4622 0.4611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 132 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3405 LenP2D= 12063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00347 0.00475 0.01174 0.01276 0.01383 0.01910 0.02161 0.03465 0.03592 0.03725 0.04381 0.04494 0.04744 0.05243 0.05400 0.05948 0.06387 0.07247 0.07941 0.08264 0.09499 0.10142 0.10488 0.10747 0.12812 0.13463 0.14118 0.15714 0.15980 0.16075 0.16217 0.19892 0.21612 0.22195 0.23516 0.24808 0.25596 0.27887 0.28780 0.30273 0.30833 0.31304 0.33462 0.33923 0.33969 0.34052 0.34077 0.34151 0.34299 0.34338 0.34382 0.34532 0.35246 0.35924 0.36600 0.38595 0.50608 0.56496 0.88589 RFO step: Lambda=-1.05084262D-07. 1 2 3 0.00258020 0.00000435 0.00000000 0.00000335 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.64622 2.80431 2.36630 2.95972 2.92013 2.88280 2.09857 2.95324 2.08326 2.09286 2.87924 2.09690 2.09120 2.87358 2.09682 2.08840 2.56680 2.07209 2.07029 2.08455 2.07669 2.08435 2.01796 1.98826 1.79539 1.91370 1.97726 1.87246 1.91596 1.85092 1.95287 1.90469 1.97082 1.90883 1.87508 1.80220 1.94940 1.96220 1.92664 1.96713 1.85837 1.96747 1.92444 1.94156 1.86947 1.90274 1.85328 1.95787 2.13822 2.18617 1.95112 2.14646 2.18483 2.14032 1.92894 2.21380 1.92567 1.82852 1.92410 1.94061 1.90361 1.94067 -0.01698 3.10853 -1.04613 -3.13625 1.05754 -2.47386 1.65338 -0.41937 -0.32671 -2.48266 1.72777 1.71093 -0.44501 -2.51777 -1.19051 3.00438 0.95300 3.04821 0.95992 -1.09146 0.93091 -1.15738 3.07441 0.21136 -2.97421 2.36585 -0.81973 -1.82468 1.27294 0.32653 -1.74369 2.45156 2.47117 0.40094 -1.68699 -1.72519 2.48777 0.39984 -0.20793 2.97388 1.87805 -1.22332 -2.32964 0.85217 2.82647 -0.33206 -1.33693 1.78774 0.66140 -2.49712 -0.00274 3.09757 -3.09892 0.00140 0.00004 -0.00012 0.00006 -0.00004 0.00000 0.00002 0.00000 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00097 0.00022 -0.00013 -0.00009 0.00012 0.00001 -0.00006 -0.00009 0.00001 -0.00009 0.00004 -0.00002 -0.00024 -0.00004 0.00005 -0.00007 -0.00001 -0.00001 0.00008 0.00001 0.00009 0.00010 0.00023 -0.00006 0.00008 -0.00023 0.00011 -0.00015 -0.00016 0.00000 -0.00021 0.00022 -0.00010 0.00022 -0.00004 0.00000 -0.00001 0.00004 0.00006 -0.00004 0.00010 -0.00006 -0.00009 0.00002 0.00000 0.00003 -0.00009 -0.00001 0.00011 -0.00005 0.00002 0.00002 -0.00024 0.00012 0.00012 0.00015 0.00036 0.00024 -0.00004 -0.00056 -0.00009 0.00050 0.00065 0.00036 0.00013 -0.00009 -0.00071 -0.00088 -0.00101 -0.00090 -0.00106 -0.00120 -0.00107 -0.00123 -0.00137 0.00042 0.00037 0.00043 0.00049 0.00045 0.00051 0.00075 0.00071 0.00076 0.00045 0.00065 0.00057 0.00077 0.00045 0.00065 0.00102 0.00099 0.00105 0.00105 0.00102 0.00108 0.00140 0.00137 0.00143 -0.00078 -0.00057 -0.00078 -0.00058 -0.00077 -0.00056 0.00205 0.00220 0.00204 0.00220 0.00209 0.00224 0.00021 0.00000 0.00001 -0.00020 0.00010 0.00002 -0.00001 -0.00010 0.00003 0.00007 0.00002 -0.00014 0.00003 0.00004 0.00008 0.00003 0.00000 -0.00010 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00011 0.00000 -0.00009 -0.00014 0.00019 0.00002 0.00001 -0.00010 0.00019 -0.00010 0.00009 -0.00017 0.00008 -0.00010 -0.00010 0.00008 -0.00009 0.00021 0.00000 0.00006 0.00004 0.00002 0.00012 -0.00011 -0.00015 -0.00009 -0.00003 0.00012 -0.00008 -0.00001 0.00009 0.00006 -0.00010 0.00004 0.00026 -0.00010 0.00003 -0.00007 -0.00005 -0.00007 -0.00062 -0.00070 0.00018 0.00019 0.00030 -0.00129 -0.00144 -0.00159 -0.00112 -0.00127 -0.00142 -0.00121 -0.00136 -0.00152 -0.00032 -0.00054 -0.00039 -0.00033 -0.00056 -0.00041 -0.00048 -0.00070 -0.00056 0.00066 0.00061 0.00070 0.00065 0.00086 0.00081 0.00116 0.00137 0.00139 0.00137 0.00159 0.00160 0.00142 0.00163 0.00165 -0.00079 -0.00070 -0.00101 -0.00093 -0.00093 -0.00085 0.00155 0.00147 0.00172 0.00164 0.00155 0.00147 0.00008 -0.00001 0.00014 0.00005 0.00013 -0.00095 0.00021 -0.00023 -0.00006 0.00019 0.00003 -0.00020 -0.00006 0.00006 0.00000 0.00007 -0.00002 -0.00034 -0.00002 0.00004 -0.00004 -0.00001 -0.00001 0.00009 -0.00002 0.00010 0.00021 0.00023 -0.00015 -0.00006 -0.00004 0.00013 -0.00014 -0.00026 0.00019 -0.00030 0.00030 -0.00027 0.00030 -0.00015 -0.00010 0.00007 -0.00004 0.00026 -0.00004 0.00017 -0.00002 -0.00007 0.00014 -0.00010 -0.00012 -0.00019 -0.00004 0.00023 -0.00013 0.00001 0.00011 -0.00018 0.00002 0.00016 0.00041 0.00026 0.00027 -0.00011 -0.00062 -0.00016 -0.00012 -0.00005 0.00054 0.00031 0.00021 -0.00200 -0.00231 -0.00261 -0.00201 -0.00233 -0.00262 -0.00228 -0.00259 -0.00289 0.00010 -0.00017 0.00004 0.00016 -0.00011 0.00010 0.00027 0.00000 0.00021 0.00111 0.00126 0.00128 0.00142 0.00132 0.00146 0.00218 0.00236 0.00244 0.00242 0.00261 0.00268 0.00281 0.00300 0.00307 -0.00157 -0.00128 -0.00179 -0.00150 -0.00169 -0.00141 0.00359 0.00367 0.00376 0.00383 0.00364 0.00371 0.00029 -0.00001 0.00015 -0.00015 2.64635 2.80337 2.36651 2.95949 2.92007 2.88299 2.09859 2.95304 2.08320 2.09292 2.87924 2.09697 2.09119 2.87324 2.09681 2.08844 2.56676 2.07209 2.07028 2.08464 2.07667 2.08445 2.01817 1.98849 1.79524 1.91364 1.97722 1.87259 1.91582 1.85066 1.95306 1.90439 1.97112 1.90857 1.87538 1.80205 1.94930 1.96227 1.92659 1.96739 1.85833 1.96763 1.92442 1.94150 1.86961 1.90264 1.85316 1.95768 2.13818 2.18640 1.95099 2.14647 2.18494 2.14014 1.92896 2.21396 1.92607 1.82878 1.92437 1.94050 1.90299 1.94051 -0.01710 3.10847 -1.04558 -3.13594 1.05775 -2.47586 1.65107 -0.42198 -0.32873 -2.48499 1.72515 1.70865 -0.44760 -2.52065 -1.19041 3.00422 0.95303 3.04838 0.95982 -1.09137 0.93118 -1.15738 3.07462 0.21247 -2.97295 2.36712 -0.81831 -1.82336 1.27440 0.32871 -1.74133 2.45400 2.47359 0.40355 -1.68431 -1.72238 2.49077 0.40291 -0.20950 2.97260 1.87626 -1.22482 -2.33134 0.85076 2.83006 -0.32839 -1.33317 1.79157 0.66504 -2.49341 -0.00245 3.09756 -3.09876 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000018 0.008829 0.002580 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.761240e-07 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 10 10 10 9 10 9 4 6 7 11 5 12 13 8 14 15 9 16 17 8 18 19 20 21 22 1.4003 1.484 1.2522 1.5662 1.5453 1.5255 1.1105 1.5628 1.1024 1.1075 1.5236 1.1096 1.1066 1.5206 1.1096 1.1051 1.3583 1.0965 1.0955 1.1031 1.0989 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 4 4 4 6 6 7 3 3 3 5 5 12 4 4 4 8 8 14 3 3 3 9 9 16 3 3 8 5 5 7 1 1 2 1 1 1 20 20 21 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 8 8 8 9 9 9 10 10 10 10 10 10 10 6 7 11 7 11 11 5 12 13 12 13 13 8 14 15 14 15 15 9 16 17 16 17 17 8 18 18 7 19 19 2 6 6 20 21 22 21 22 22 115.6203 113.9188 102.8682 109.647 113.2884 107.2841 109.7762 106.0499 111.8912 109.1306 112.9194 109.3681 107.4339 103.2582 111.6926 112.4257 110.3881 112.708 106.4769 112.7275 110.2622 111.2434 107.1129 109.0191 106.1853 112.1778 122.5108 125.2584 111.791 122.9834 125.1815 122.6313 110.5201 126.8412 110.3325 104.7667 110.2431 111.1886 109.0689 111.1923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 6 6 6 7 7 7 11 11 11 4 4 4 7 7 7 11 11 11 4 4 6 6 11 11 3 3 3 12 12 12 13 13 13 4 4 14 14 15 15 3 3 16 16 17 17 3 3 18 1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 9 10 10 10 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 8 8 8 2 6 20 21 22 5 12 13 5 12 13 5 12 13 9 16 17 9 16 17 9 16 17 8 18 8 18 8 18 8 14 15 8 14 15 8 14 15 7 19 7 19 7 19 1 2 1 2 1 2 5 19 5 -0.9728 178.1055 -59.9386 -179.694 60.5924 -141.7418 94.7319 -24.0283 -18.7194 -142.2457 98.9941 98.0292 -25.4972 -144.2573 -68.2113 172.1385 54.6026 174.6498 54.9996 -62.5363 53.337 -66.3133 176.1508 12.1101 -170.4096 135.5529 -46.9668 -104.5464 72.9339 18.7089 -99.9063 140.4642 141.5875 22.9723 -96.6572 -98.8462 142.5386 22.9091 -11.9137 170.3909 107.6044 -70.0911 -133.4788 48.8258 161.9446 -19.0254 -76.6003 102.4297 37.8955 -143.0744 -0.1572 177.4776 -177.5548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 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4.022748 4.351547 3.964433 2.749268 2.672037 4.921231 4.614894 2.622489 0.000000 2.134620 2.719906 5.243720 5.793098 7.329130 4.121248 6.587187 7.593696 2.733190 1.103096 5.148108 5.597866 5.627372 7.837692 7.928167 4.278002 4.542396 6.862982 8.640124 0.000000 2.059414 3.797335 5.791528 6.164991 7.668863 4.458833 7.012568 7.933520 3.319913 1.098937 6.029587 6.153294 5.677277 8.363613 8.060601 4.709588 4.431335 7.296665 8.933429 1.816806 0.000000 2.133418 2.715725 5.111073 5.170327 6.722732 4.142983 6.527219 7.280041 2.736505 1.102992 5.230428 4.888430 4.777396 7.264179 7.119892 4.714490 4.308629 7.042419 8.346039 1.796781 1.816759 0.000000 3.7207270 0.6020132 0.5694261 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3380 LenP2D= 11944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.89D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.623381714688 -461.608537740918 0.014843973770 -461.782543429129 -0.174005688211 -461.718133782854 0.064409646275 -461.852346974260 -0.134213191406 -461.870535956661 -0.018188982401 -461.870668223207 -0.000132266546 -461.870706855829 -0.000038632622 -461.870717610576 -0.000010754747 -461.870810333635 -0.000092723059 -461.870810289311 0.000000044324 -461.870810453179 -0.000000163869 -461.870810470102 -0.000000016923 -461.870810484784 -0.000000014682 -461.870810485401 -0.000000000617 -461.870810485418 -0.000000000017 -461.870810485416 0.000000000001 -461.870810485 17 4.603530046331e+02 -2.135570287680e+03 6.847004881279e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31098584. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.11967731e-01 -1.25884885e-01 -5.27868759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001002025 -0.009320505 -0.016791940 -0.012607941 0.025255818 0.032433665 -0.003690391 -0.001930993 0.000040853 -0.006883148 0.015100350 0.004967391 0.004359982 0.007121316 -0.006586666 -0.001387613 -0.001304113 -0.000300991 -0.002792914 -0.014379542 0.002791467 0.017177919 -0.002109286 -0.005167151 0.028250493 -0.025171681 -0.019415600 -0.022980899 0.008916896 -0.001387586 -0.004875895 0.000764323 0.007679709 -0.004001667 0.003718640 0.002336371 -0.003775060 -0.002717382 -0.004639587 0.005141056 0.006598419 0.004628369 0.005256051 0.006917343 -0.003958973 -0.000832416 -0.007942237 0.002170595 -0.000658749 -0.002060364 -0.003642276 -0.001255820 -0.010642285 0.001957562 0.010205713 -0.001916471 -0.002556173 -0.003165197 0.001918813 0.006882434 0.000176335 -0.003406273 -0.005436605 -0.000657815 0.006589214 0.003995131 0.032433665 0.009882292 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.880539149387 -461.880657048801 -0.000117899414 -461.880655688083 0.000001360719 -461.880657735419 -0.000002047337 -461.880684529781 -0.000026794361 -461.880684534413 -0.000000004632 -461.880684665352 -0.000000130939 -461.880684683792 -0.000000018440 -461.880684707802 -0.000000024010 -461.880684708463 -0.000000000661 -461.880684708474 -0.000000000011 -461.880684708479 -0.000000000004 -461.880684708 12 4.595920495031e+02 -2.111976484555e+03 6.734410718036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31095559. IVT= 66458 IEndB= 66458 NGot= 4160749568 MDV= 4130647986 LenX= 4130647986 LenY= 4130632169 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= 7750 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 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 -18.805914 -18.759918 -10.026719 -9.949789 -9.911917 -9.905447 -9.895501 -9.893344 -9.893187 -9.887907 -1.005970 -0.928386 -0.765855 -0.704731 -0.654436 -0.633813 -0.598597 -0.517526 -0.493202 -0.474272 -0.446528 -0.436807 -0.429481 -0.410144 -0.401545 -0.384985 -0.371365 -0.338987 -0.328455 -0.324680 -0.306980 -0.302017 -0.297072 -0.292741 -0.285761 -0.256555 -0.227836 -0.205476 -0.044764 -0.014682 0.043565 0.088144 0.097534 0.108430 0.113519 0.126540 0.132705 0.140502 0.149885 0.159229 0.162461 0.170983 0.177507 0.182879 0.189730 0.195650 0.223410 0.228819 0.231416 0.251648 0.255265 0.264031 0.281252 0.284418 0.291786 0.300521 0.309503 0.321155 0.339609 0.362725 0.365668 0.387976 0.393417 0.402294 0.426440 0.430922 0.438045 0.461488 0.473222 0.482519 0.495651 0.524977 0.545972 0.569600 0.599071 0.633099 0.653056 0.689371 0.725808 0.753408 0.822575 0.837292 0.852193 0.865005 0.894344 0.921763 0.953769 0.978617 1.009826 1.033343 1.043030 1.046844 1.076947 1.095503 1.108571 1.139468 1.153312 1.193997 1.199000 1.358913 1.393046 1.460584 1.660484 1.720734 22.361913 22.448009 22.504782 22.559694 22.595479 22.662638 22.676817 22.716767 41.503703 41.548981 29.116082 29.116998 15.957501 15.958574 15.955524 15.958787 15.956663 15.956270 15.958141 15.958222 2.490922 2.824731 1.383759 1.517186 1.589111 1.497340 1.534686 1.579349 1.625850 1.264102 1.203798 1.140474 1.260378 1.788956 1.304138 1.057480 1.519386 1.392202 1.393726 1.335686 1.848088 1.359376 1.421530 1.296934 1.384929 2.300869 2.355218 1.233058 2.231573 1.371516 1.972255 1.266728 1.111785 1.135738 1.148945 1.041788 1.297724 1.336092 1.228425 1.687820 1.323405 1.167317 1.384738 1.386918 1.221552 1.641446 1.370992 1.219651 1.323399 1.262526 1.594947 1.351966 1.360802 1.254953 1.351854 2.026168 1.690575 1.658332 1.468769 1.600838 1.455763 2.000370 1.847384 1.478543 2.072120 1.563202 2.084865 2.064825 2.330070 2.283237 2.020258 2.944753 1.731651 2.056111 1.777221 2.566689 2.675670 2.678197 2.601603 2.442914 2.670517 2.873139 2.762812 2.905624 2.841557 2.992723 2.877457 3.086385 3.035715 2.684615 2.524395 2.900283 2.649408 2.619290 2.646096 2.611240 2.645036 2.739311 2.727952 2.818026 2.759479 2.897996 5.078918 5.373325 57.406846 57.401542 57.390931 57.408959 57.413152 57.389675 57.374975 57.386909 105.849346 105.840998 4.595920495031D+02 PT760.300S 2017-06-17T13:02:52.000+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 O O C C C C C C C C H H H H H H H H H H H H -0.233335 -0.223789 -0.077887 -0.493670 -0.469669 -0.566243 -0.265152 -0.230714 0.241446 -0.526775 0.256209 0.241981 0.213105 0.224480 0.217268 0.245481 0.250943 0.243940 0.237705 0.238829 0.236630 0.239217 0.00000 -9.90545 -9.89550 -9.89334 -9.89319 -9.88791 -1.00597 -0.92839 -0.76585 -0.70473 -0.65444 -0.63381 -0.59860 -0.51753 -0.49320 -0.47427 -0.44653 -0.43681 -0.42948 -0.41014 -0.40154 -0.38499 -0.37136 -0.33899 -0.32846 -0.32468 -0.30698 -0.30202 -0.29707 -0.29274 -0.28576 -0.25656 -0.22784 -0.20548 -0.04476 -0.01468 0.04356 0.08814 0.09753 0.10843 0.11352 0.12654 0.13270 0.14050 0.14988 0.15923 0.16246 0.17098 0.17751 0.18288 0.18973 0.19565 0.22341 0.22882 0.23142 0.25165 0.25527 0.26403 0.28125 0.28442 0.29179 0.30052 0.30950 0.32115 0.33961 0.36272 0.36567 0.38798 0.39342 0.40229 0.42644 0.43092 0.43805 0.46149 0.47322 0.48252 0.49565 0.52498 0.54597 0.56960 0.59907 0.63310 0.65306 0.68937 0.72581 0.75341 0.82257 0.83729 0.85219 0.86501 0.89434 0.92176 0.95377 0.97862 1.00983 1.03334 1.04303 1.04684 1.07695 1.09550 1.10857 1.13947 1.15331 1.19400 1.19900 1.35891 1.39305 1.46058 1.66048 1.72073 22.36191 22.44801 22.50478 22.55969 22.59548 22.66264 22.67682 22.71677 41.50370 41.54898 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 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 -18.80591 -18.75992 -10.02672 -9.94979 -9.91192 -9.90545 -9.89550 -9.89334 -9.89319 -9.88791 -1.00597 -0.92839 -0.76585 -0.70473 -0.65444 -0.63381 -0.59860 -0.51753 -0.49320 -0.47427 -0.44653 -0.43681 -0.42948 -0.41014 -0.40154 -0.38499 -0.37136 -0.33899 -0.32846 -0.32468 -0.30698 -0.30202 -0.29707 -0.29274 -0.28576 -0.25656 -0.22784 -0.20548 -0.04476 -0.01468 0.04356 0.08814 0.09753 0.10843 0.11352 0.12654 0.13270 0.14050 0.14988 0.15923 0.16246 0.17098 0.17751 0.18288 0.18973 0.19565 0.22341 0.22882 0.23142 0.25165 0.25527 0.26403 0.28125 0.28442 0.29179 0.30052 0.30950 0.32115 0.33961 0.36272 0.36567 0.38798 0.39342 0.40229 0.42644 0.43092 0.43805 0.46149 0.47322 0.48252 0.49565 0.52498 0.54597 0.56960 0.59907 0.63310 0.65306 0.68937 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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 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 H 1S|2S|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 1.13243 0.85926 0.95396 0.89145 0.98831 1.22192 1.19911 0.17244 0.43771 0.41057 1.13253 0.85915 0.97636 0.85739 1.28654 1.03634 1.05353 0.44091 0.30996 0.29137 1.17434 0.81415 0.72838 0.56628 0.85551 0.85001 0.91317 0.02598 -0.00663 0.15208 1.17433 0.81425 0.72495 0.64089 0.85510 0.88106 0.91199 0.09902 0.16094 0.21320 1.17431 0.81425 0.72731 0.64039 0.86205 0.87752 0.92076 0.09887 0.12202 0.22112 1.17426 0.81412 0.72780 0.66106 0.85160 0.90221 0.93025 0.07694 0.18569 0.22669 1.17448 0.81411 0.75662 0.50108 0.88668 0.92261 0.76758 0.02611 0.16903 0.23179 1.17451 0.81417 0.75851 0.50323 0.92736 0.87948 0.76085 0.14203 0.02386 0.24001 1.17470 0.81395 0.80923 0.25228 0.85287 0.78695 0.77885 0.04593 0.13274 0.10181 1.17437 0.81433 0.75145 0.67201 0.73187 0.92405 0.97302 0.09692 0.17215 0.19607 0.51107 0.24686 0.51485 0.24344 0.51467 0.28160 0.51067 0.27107 0.51318 0.27306 0.50627 0.24785 0.50708 0.23687 0.51467 0.25176 0.51441 0.25668 0.51000 0.24953 0.51312 0.25364 0.50999 0.24846 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 O O C C C C C C C C H H H H H H H H H H H H -0.267160 -0.244093 -0.073283 -0.475728 -0.458615 -0.550629 -0.250101 -0.224016 0.250689 -0.506249 0.242062 0.241714 0.203738 0.218259 0.213754 0.245875 0.256051 0.233568 0.228907 0.240473 0.233231 0.241553 0.00000 -1.93547468e-01 -2.17581439e-01 -4.44347739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4919 -0.5530 -1.1294 1.3504 -49.9262 -58.8547 -63.8885 0.4628 1.9387 -3.3690 7.6302 -1.2982 -6.3321 0.4628 1.9387 -3.3690 -46.1327 -10.7771 5.0372 4.2345 4.8123 -7.7580 1.9086 -1.8860 3.2994 6.2838 -1839.8935 -310.5023 -180.2294 -29.2458 0.2268 -17.2256 -7.6530 -8.4864 -7.6851 -411.0457 -401.8545 -85.8648 -14.1511 -0.7730 8.7475 0 -461.8806847 5.958E-9 3.962E-5 5.6728994,-0.9651616,-4.7077378,0.3440903,1.4413396,-2.5047372 C01 [X(C8H12O2)] -0.1935475 -0.2175814 -0.4443477 @ -0.000138985 0.000064134 -0.000010849 -0.000013524 0.000043526 0.000040526 -0.000014179 0.000024837 -0.000044065 0.000019319 0.000002484 0.000067887 -0.000041167 -0.000013826 -0.000033932 -0.000070973 0.000037599 0.000023125 0.000058099 -0.000007325 0.000017737 -0.000018509 -0.000016949 0.000003991 0.000098497 -0.000070901 -0.000038967 0.000133781 -0.000106386 -0.000050610 0.000015643 0.000005664 0.000001519 -0.000002365 0.000001985 -0.000007072 0.000014963 -0.000030782 -0.000015919 -0.000005858 -0.000005582 0.000030326 0.000004874 0.000020563 0.000027751 0.000011216 -0.000005162 -0.000012954 -0.000002524 0.000004463 0.000000268 -0.000014912 0.000003157 -0.000010268 -0.000005752 0.000009841 -0.000011859 -0.000018275 0.000019305 0.000006586 0.000001978 0.000008397 0.000003993 -0.000011346 0.000010956 0.000012786 128.08440000000002 AuxInfo=1/0/N:10,8,5,7,4,6,3,9,2,1/CRV:2.3,4.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s1s2s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000089261 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,8,5,7,4,6,3,9,2,1/CRV:2.3,4.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s1s2s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4901.inp" -scrdir="/scratch/" chk=000089261-Freq.chk nprocshared=8 mem=31GB #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 000089261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 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 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 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 (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| 0.000220 0.000061 0.116792 0.036525 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.946205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 517.0626677753 124 288 124 38 38 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,5,7,4,6,3,9,2,1/CRV:2.3,4.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s1s2s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.328073 0.000000 3.756328 2.926286 0.000000 4.293305 3.352052 1.566219 0.000000 5.759419 4.846849 2.499753 1.562785 0.000000 2.401262 2.482686 1.545265 2.608333 3.804236 0.000000 4.956276 4.420464 1.525511 2.417530 2.388077 2.564957 0.000000 5.911729 5.260360 2.395100 2.419896 1.523626 3.628201 1.358295 0.000000 1.400318 1.252192 2.552614 3.191676 4.673010 1.520632 3.915244 4.865744 0.000000 1.483979 2.732047 4.976335 5.346619 6.886183 3.776055 6.301897 7.214846 2.441352 0.000000 4.072688 2.673260 1.110513 2.203605 3.068069 2.154248 2.169519 3.026831 2.716687 5.103228 0.000000 4.441788 3.028359 2.226181 1.102413 2.235951 3.171698 3.321472 3.327600 3.273923 5.235879 2.394657 0.000000 3.928457 3.538656 2.194655 1.107496 2.194725 2.630930 2.990165 2.993939 3.132489 4.990903 3.044140 1.781417 0.000000 6.477621 5.207493 3.106633 2.226101 1.109631 4.557703 3.048855 2.175016 5.275251 7.496824 3.320328 2.436620 3.056388 0.000000 6.253182 5.573881 3.396078 2.233021 1.106617 4.486657 3.229849 2.201773 5.322636 7.359991 4.093219 2.854272 2.387898 1.775511 0.000000 2.768785 3.055434 2.192405 3.558487 4.567104 1.109591 2.790719 4.065242 2.129905 4.119130 2.535017 4.135342 3.685770 5.275272 5.319186 0.000000 2.504726 3.270347 2.201520 2.839427 3.907988 1.105134 2.861747 3.725205 2.151496 3.958430 3.089235 3.580256 2.454637 4.840450 4.346857 1.770913 0.000000 5.268273 4.954238 2.308150 3.469901 3.445563 2.916877 1.096504 2.183304 4.345440 6.656843 2.753703 4.342851 3.959855 4.046416 4.234042 2.711819 3.213307 0.000000 6.913342 6.343467 3.450489 3.472407 2.310646 4.605985 2.181733 1.095549 5.915347 8.254115 4.022748 4.351548 3.964433 2.749268 2.672037 4.921232 4.614895 2.622489 0.000000 2.134620 2.719906 5.243721 5.793099 7.329130 4.121249 6.587188 7.593697 2.733190 1.103096 5.148108 5.597866 5.627373 7.837692 7.928168 4.278002 4.542396 6.862982 8.640125 0.000000 2.059414 3.797335 5.791528 6.164991 7.668863 4.458833 7.012568 7.933520 3.319913 1.098938 6.029587 6.153294 5.677277 8.363612 8.060601 4.709588 4.431334 7.296664 8.933429 1.816806 0.000000 2.133418 2.715725 5.111073 5.170328 6.722732 4.142983 6.527219 7.280042 2.736505 1.102992 5.230428 4.888429 4.777396 7.264179 7.119892 4.714491 4.308629 7.042419 8.346040 1.796781 1.816760 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,8,5,7,4,6,3,9,2,1/CRV:2.3,4.3,8.3,9.1/rA:22OO1CCCCC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s3;s3;s5s7;s1s2s6;s1;s3;s4;s4;s5;s5;s6;s6;s7;s8;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 3.7207273 0.6020131 0.5694260 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3570 NPrTT= 18012 LenC2= 3380 LenP2D= 11944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 2.89D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.647190692691 -461.597874502039 0.049316190652 -461.782121375525 -0.184246873486 -461.707352941524 0.074768434001 -461.858562826019 -0.151209884495 -461.880313358017 -0.021750531997 -461.880499121495 -0.000185763478 -461.880559801467 -0.000060679972 -461.880572470312 -0.000012668845 -461.880573500522 -0.000001030211 -461.880684030535 -0.000110530012 -461.880684181821 -0.000000151286 -461.880684167506 0.000000014315 -461.880684189943 -0.000000022438 -461.880684194673 -0.000000004729 -461.880684194772 -0.000000000099 -461.880684194803 -0.000000000031 -461.880684194824 -0.000000000021 -461.880684195 18 4.595920202055e+02 -2.111976367851e+03 6.734409956757e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31095767. IVT= 66666 IEndB= 66666 NGot= 4160749568 MDV= 4130647778 LenX= 4130647778 LenY= 4130631961 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749220 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31092295. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.22D+02 6.38D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 2.87D+01 1.90D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 9.42D-02 3.86D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 3.76D-05 6.41D-04. 33 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 2.58D-09 4.63D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 8.76D-14 3.44D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.551 2.247 82.026 -1.644 0.006 68.171 165.130 14.480 145.629 -6.425 9.739 127.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT429.200S 2017-06-17T13:05:10.000+02:00 -18.80591 -18.75992 -10.02672 -9.94979 -9.91192 -9.90545 -9.89551 -9.89335 -9.89319 -9.88790 -1.00597 -0.92839 -0.76585 -0.70473 -0.65444 -0.63381 -0.59860 -0.51753 -0.49320 -0.47427 -0.44653 -0.43681 -0.42948 -0.41014 -0.40154 -0.38499 -0.37137 -0.33899 -0.32846 -0.32468 -0.30698 -0.30202 -0.29707 -0.29274 -0.28576 -0.25656 -0.22784 -0.20548 -0.04477 -0.01469 0.04356 0.08814 0.09754 0.10843 0.11353 0.12654 0.13270 0.14050 0.14988 0.15923 0.16246 0.17097 0.17751 0.18288 0.18972 0.19564 0.22340 0.22880 0.23141 0.25165 0.25526 0.26402 0.28124 0.28441 0.29179 0.30052 0.30950 0.32115 0.33961 0.36271 0.36566 0.38796 0.39342 0.40229 0.42643 0.43092 0.43802 0.46148 0.47320 0.48251 0.49565 0.52497 0.54599 0.56959 0.59907 0.63308 0.65305 0.68936 0.72580 0.75340 0.82255 0.83729 0.85219 0.86500 0.89434 0.92176 0.95378 0.97862 1.00982 1.03334 1.04302 1.04685 1.07695 1.09551 1.10857 1.13947 1.15331 1.19400 1.19899 1.35890 1.39304 1.46058 1.66047 1.72074 22.36191 22.44800 22.50478 22.55970 22.59547 22.66264 22.67682 22.71676 41.50370 41.54898 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 O O C C C C C C C C H H H H H H H H H H H H -0.267157 -0.244087 -0.073304 -0.475596 -0.458608 -0.550717 -0.250124 -0.224004 0.250701 -0.506253 0.242059 0.241684 0.203677 0.218252 0.213744 0.245895 0.256084 0.233584 0.228911 0.240473 0.233235 0.241553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.267157 -0.244087 0.168754 -0.030234 -0.026613 -0.048737 -0.016540 0.004907 0.250701 0.209007 0.00000 -2.01882740e-01 -2.58580957e-01 -4.17838041e-01 1.15551322e+02 2.24739345e+00 8.20262514e+01 -1.64373238e+00 5.58363899e-03 6.81714198e+01 -14.1191 -8.4993 -0.0007 -0.0006 0.0005 15.1498 24.0504 59.0210 74.3467 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 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