Gaussian 09 GINC-KIMIK2023 CBGUSER 000198592 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08319999999998 0 1 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15755.inp" -scrdir="/scratch/" chk=000198592.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 000198592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 5 10 9 12 22 12 6 7 8 9 13 14 15 16 17 18 19 20 11 11 12 21 1.5082 1.3513 1.2085 1.368 1.0001 1.2034 1.5278 1.5202 1.52 1.5221 1.1105 1.1121 1.0987 1.0965 1.0997 1.0999 1.0961 1.0988 1.4714 1.3437 1.5124 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 1 1 1 6 6 7 5 5 5 9 9 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 6 1 1 11 9 9 10 3 3 4 1 3 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 12 12 12 10 22 6 7 8 7 8 8 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 6 11 11 11 12 12 10 21 21 4 10 10 117.3519 112.533 110.1636 105.3864 100.5058 112.9582 113.1316 113.6186 113.4817 110.1661 111.0412 109.6443 107.5238 104.577 112.3219 111.7939 111.2987 107.2158 106.4886 107.4138 111.3072 111.6134 111.7773 107.6642 106.2269 107.9929 121.5455 124.1044 114.3098 126.1689 109.792 124.0337 120.6032 116.1924 123.1907 121.7687 109.3952 128.8192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 22 22 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 13 13 14 14 2 2 6 6 1 1 12 12 1 1 11 11 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 5 5 5 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 6 7 8 11 12 4 10 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 11 2 11 2 11 10 21 10 21 9 21 9 21 3 4 3 4 37.9382 -84.2041 157.5239 -12.8216 166.3556 1.1125 179.7419 -48.6763 -172.0447 72.5796 68.8735 -54.4949 -169.8706 -160.2741 76.3576 -39.0181 71.1512 -168.2687 -48.1483 -49.1699 71.4102 -168.4694 -179.778 -59.1979 60.9226 58.9549 179.2771 -59.6531 176.3709 -63.307 57.7628 -53.1073 67.2149 -171.7154 -146.8186 35.3976 -23.1649 159.0513 89.9733 -87.8105 173.0423 -8.2658 -9.2387 169.4532 -2.7686 178.634 178.1656 -0.4317 97.0906 -84.405 -83.711 94.7935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 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= 4278 NPrTT= 22018 LenC2= 4059 LenP2D= 14333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.53D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00463 0.00500 0.00686 0.00886 0.01634 0.01914 0.02116 0.02302 0.03129 0.04027 0.04216 0.05241 0.05477 0.05553 0.05679 0.05767 0.05788 0.06108 0.08657 0.09394 0.10698 0.14437 0.14843 0.15885 0.15981 0.15999 0.16001 0.16018 0.16065 0.16260 0.17246 0.21543 0.23649 0.24513 0.24587 0.25083 0.26655 0.28447 0.29125 0.30064 0.30191 0.30723 0.31954 0.32384 0.32502 0.33686 0.33720 0.33769 0.33830 0.34056 0.34168 0.34911 0.35109 0.47760 0.49494 0.51288 0.54149 0.81261 1.01406 RFO step: Lambda=-2.67584532D-07. 1 2 3 0.00129744 0.00000182 0.00000000 0.00000132 0.00000041 0.00000041 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 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 2.89965 2.60151 2.39674 2.64880 1.87993 2.35830 2.92013 2.91244 2.89436 2.90252 2.08557 2.09553 2.08575 2.08789 2.08383 2.08457 2.08706 2.08480 2.77346 2.60613 2.83886 2.06219 2.03793 1.90174 1.90061 1.86043 1.80468 1.96431 1.96424 1.95855 1.97251 1.92192 1.91421 1.90141 1.87688 1.87385 1.95540 1.91389 1.92177 1.88136 1.89603 1.89397 1.92586 1.92019 1.93445 1.89507 1.89092 1.89647 2.12848 2.14643 2.00627 2.18338 1.94609 2.15370 2.10587 2.08303 2.09322 2.14459 1.94075 2.19785 0.72518 -1.39823 2.81739 -0.23803 2.90803 -0.00904 3.13449 -0.90450 -3.03535 1.18942 1.15442 -0.97643 -3.03484 -2.89482 1.25752 -0.80089 1.11777 -3.07716 -0.99437 -0.96470 1.12355 -3.07684 3.08154 -1.11339 0.96940 1.01923 3.10989 -1.07542 3.06731 -1.12521 0.97267 -0.97890 1.11176 -3.07354 -2.58661 0.62110 -0.44431 2.76340 1.58137 -1.49410 3.10220 -0.08915 -0.10627 2.98557 -0.09945 3.09219 3.03717 -0.05437 3.09066 -0.04892 -0.04656 3.09704 -0.00014 -0.00001 0.00001 -0.00012 -0.00004 -0.00015 -0.00001 -0.00005 -0.00001 -0.00005 0.00000 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00002 -0.00002 -0.00010 0.00000 0.00001 -0.00003 -0.00007 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00003 0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00002 -0.00010 0.00009 0.00002 0.00001 -0.00003 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00006 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00001 -0.00004 0.00011 -0.00007 0.00002 -0.00002 0.00000 -0.00009 0.00012 0.00007 0.00026 0.00004 0.00001 0.00001 0.00006 0.00003 0.00003 0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 0.00006 0.00005 0.00003 0.00005 0.00004 0.00003 0.00006 0.00005 0.00004 0.00009 -0.00005 0.00010 -0.00004 0.00013 -0.00001 -0.00015 -0.00021 -0.00001 -0.00007 0.00008 0.00014 -0.00015 -0.00009 -0.00087 -0.00068 -0.00067 -0.00048 -0.00050 -0.00001 -0.00009 -0.00027 -0.00006 -0.00022 -0.00007 -0.00017 0.00000 -0.00016 -0.00001 0.00007 0.00002 -0.00007 0.00005 0.00000 0.00003 0.00005 -0.00001 -0.00022 0.00002 0.00004 -0.00021 -0.00042 0.00032 -0.00050 0.00011 0.00007 0.00005 -0.00007 -0.00021 0.00000 -0.00011 0.00015 0.00020 -0.00002 -0.00003 0.00002 -0.00033 0.00032 0.00001 0.00003 0.00012 0.00004 0.00004 -0.00009 -0.00010 -0.00003 0.00001 0.00030 -0.00028 0.00011 -0.00044 0.00033 0.00011 -0.00001 -0.00008 0.00028 -0.00026 -0.00003 -0.00052 -0.00050 -0.00025 0.00106 -0.00002 0.00053 0.00049 -0.00042 -0.00048 -0.00039 -0.00079 -0.00084 -0.00075 -0.00078 -0.00083 -0.00074 0.00052 0.00091 0.00075 0.00040 0.00079 0.00064 0.00033 0.00072 0.00057 0.00070 0.00070 0.00072 0.00118 0.00117 0.00119 0.00126 0.00125 0.00127 0.00116 0.00064 0.00113 0.00062 0.00129 0.00078 -0.00092 -0.00040 -0.00041 0.00011 -0.00053 -0.00105 0.00067 0.00015 -0.00178 -0.00183 -0.00284 -0.00288 -0.00049 0.00002 -0.00004 -0.00026 -0.00004 -0.00020 -0.00006 -0.00014 0.00000 -0.00016 -0.00001 0.00007 0.00001 -0.00007 0.00005 0.00000 0.00003 0.00005 -0.00003 -0.00021 0.00007 0.00004 -0.00023 -0.00041 0.00033 -0.00050 0.00011 0.00010 0.00003 -0.00009 -0.00020 -0.00001 -0.00014 0.00017 0.00018 0.00000 -0.00002 0.00000 -0.00035 0.00034 0.00002 0.00003 0.00014 0.00002 0.00004 -0.00009 -0.00008 -0.00003 -0.00001 0.00032 -0.00027 0.00012 -0.00050 0.00038 0.00011 0.00000 -0.00010 0.00024 -0.00015 -0.00009 -0.00050 -0.00051 -0.00025 0.00097 0.00010 0.00059 0.00074 -0.00039 -0.00047 -0.00038 -0.00073 -0.00081 -0.00072 -0.00074 -0.00082 -0.00073 0.00050 0.00092 0.00073 0.00036 0.00078 0.00059 0.00031 0.00072 0.00054 0.00076 0.00074 0.00075 0.00123 0.00121 0.00122 0.00132 0.00130 0.00130 0.00125 0.00059 0.00123 0.00057 0.00142 0.00076 -0.00106 -0.00061 -0.00042 0.00004 -0.00045 -0.00091 0.00052 0.00006 -0.00266 -0.00251 -0.00351 -0.00336 2.89916 2.60153 2.39670 2.64854 1.87989 2.35810 2.92007 2.91230 2.89436 2.90236 2.08556 2.09560 2.08575 2.08782 2.08387 2.08457 2.08709 2.08485 2.77344 2.60592 2.83893 2.06222 2.03771 1.90133 1.90094 1.85993 1.80479 1.96441 1.96427 1.95846 1.97232 1.92191 1.91407 1.90158 1.87706 1.87385 1.95538 1.91388 1.92142 1.88171 1.89606 1.89400 1.92600 1.92021 1.93449 1.89498 1.89084 1.89645 2.12847 2.14675 2.00600 2.18350 1.94559 2.15408 2.10598 2.08303 2.09312 2.14482 1.94060 2.19776 0.72468 -1.39875 2.81714 -0.23706 2.90813 -0.00845 3.13524 -0.90489 -3.03582 1.18905 1.15369 -0.97723 -3.03556 -2.89556 1.25670 -0.80162 1.11827 -3.07625 -0.99364 -0.96434 1.12433 -3.07625 3.08185 -1.11266 0.96994 1.01999 3.11063 -1.07467 3.06854 -1.12400 0.97388 -0.97758 1.11306 -3.07224 -2.58536 0.62169 -0.44308 2.76398 1.58279 -1.49334 3.10113 -0.08976 -0.10669 2.98561 -0.09989 3.09128 3.03770 -0.05431 3.08800 -0.05143 -0.05008 3.09369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000034 0.007555 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.252282e-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 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 5 10 9 12 22 12 6 7 8 9 13 14 15 16 17 18 19 20 11 11 12 21 1.5344 1.3767 1.2683 1.4017 0.9948 1.248 1.5453 1.5412 1.5316 1.5359 1.1036 1.1089 1.1037 1.1049 1.1027 1.1031 1.1044 1.1032 1.4677 1.3791 1.5023 1.0913 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 5 12 1 1 1 6 6 7 5 5 5 9 9 13 5 5 5 15 15 16 5 5 5 18 18 19 2 2 6 1 1 11 9 9 10 3 3 4 1 3 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 12 12 12 10 22 6 7 8 7 8 8 9 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 6 11 11 11 12 12 10 21 21 4 10 10 116.765 108.9617 108.897 106.5947 103.4007 112.5469 112.5429 112.2164 113.0167 110.1179 109.6762 108.9426 107.537 107.3637 112.0361 109.6577 110.1093 107.7941 108.6348 108.5166 110.3435 110.0189 110.8358 108.5798 108.342 108.6599 121.953 122.9812 114.9508 125.0987 111.5029 123.3979 120.6573 119.3486 119.9327 122.8757 111.1965 125.9276 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-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 10 10 10 5 5 22 22 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 5 5 13 13 14 14 2 2 6 6 1 1 12 12 1 1 11 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 5 5 5 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 6 7 8 11 12 4 10 9 13 14 9 13 14 9 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 2 11 2 11 2 11 10 21 10 21 9 21 9 21 3 4 3 41.5495 -80.1128 161.4248 -13.6381 166.6176 -0.518 179.5933 -51.8242 -173.9127 68.149 66.1435 -55.9451 -173.8834 -165.8609 72.0506 -45.8877 64.0435 -176.3084 -56.9733 -55.2733 64.3748 -176.2901 176.5595 -63.7924 55.5427 58.3975 178.1836 -61.6168 175.7439 -64.47 55.7296 -56.0868 63.6993 -176.1011 -148.202 35.5862 -25.457 158.3312 90.6061 -85.6057 177.7429 -5.1079 -6.0889 171.0603 -5.6978 177.1696 174.0173 -3.1154 177.0816 -2.803 -2.6678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.098607 0.000000 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0.28243 -0.44750 0.87488 -0.45110 -0.16241 -0.24542 0.52902 0.26135 0.51023 -1.55453 -0.42878 -0.42319 -0.16368 -0.26906 -0.65806 -0.29452 0.17170 0.19392 -0.27369 -0.02387 0.02151 -0.61219 -0.14224 -0.03468 -0.05909 0.21857 -0.03198 0.25103 -0.31716 -0.13618 0.01862 -0.03720 -0.02559 0.05690 -0.07540 0.00903 0.00643 -0.01039 0.03818 -0.00990 0.00379 0.00310 -0.00262 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13235 0.85928 0.94905 0.91451 1.01940 1.14397 1.27183 0.20246 0.30839 0.45890 1.13245 0.85921 0.97559 0.83226 1.29625 1.13481 0.97487 0.39215 0.22787 0.34265 1.13234 0.85940 0.95535 0.87193 1.05436 1.24829 1.15621 0.26588 0.49880 0.35200 1.13248 0.85919 0.97896 0.83326 1.22710 1.01767 1.15740 0.34570 0.34563 0.27308 1.17454 0.81388 0.75696 0.44479 0.64882 0.92405 0.91936 0.01231 0.00379 -0.04020 1.17421 0.81410 0.72341 0.67213 0.91773 0.87327 0.91516 0.21006 0.05378 0.20325 1.17418 0.81428 0.72477 0.69718 0.93435 0.94452 0.86231 0.23050 0.23434 0.11800 1.17420 0.81424 0.72686 0.70315 0.92902 0.88232 0.92377 0.21086 0.15607 0.21978 1.17452 0.81393 0.79078 0.29568 0.91838 0.88564 0.70690 0.01724 0.05895 0.15686 1.17438 0.81391 0.78062 0.29533 0.86727 0.88626 0.80461 -0.09875 -0.00854 0.17105 1.17425 0.81410 0.74227 0.52431 0.91088 0.92744 0.83590 0.14691 0.08849 0.28203 1.17453 0.81383 0.80787 0.23869 0.91344 0.74928 0.82042 0.16040 0.18396 0.07267 0.50337 0.24930 0.50419 0.24539 0.51145 0.24308 0.51032 0.25983 0.50887 0.24529 0.50975 0.25027 0.51144 0.27215 0.51062 0.25213 0.50720 0.22427 0.46770 0.14323 -0.2831 -3.0651 -1.0269 3.2449 -60.7080 -78.8469 -72.1764 8.9665 -6.5479 1.8294 9.8691 -8.2698 -1.5993 8.9665 -6.5479 1.8294 53.9176 -4.1299 -12.6646 26.6084 -8.8619 -29.5373 -7.8127 9.8399 -1.2984 5.8094 -1232.0322 -897.6025 -338.1522 5.0758 -120.5245 76.5255 39.1766 -5.4367 36.5435 -404.4871 -321.1997 -189.5735 38.4023 -7.4072 5.8605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190629 0.000000 3.606995 5.037338 0.000000 2.752994 6.064463 2.328341 0.000000 1.534431 3.699484 4.869607 4.262265 0.000000 2.505627 2.455526 5.070088 5.084265 1.545264 0.000000 2.465880 4.061922 5.281207 4.736868 1.541195 2.566999 0.000000 2.406183 4.983264 5.997886 4.923792 1.531628 2.558994 2.550733 0.000000 2.924604 1.268298 4.234761 4.924961 2.569632 1.535947 3.144325 3.917562 0.000000 1.376662 3.639866 2.396707 2.452399 2.480370 2.829618 3.130594 3.674172 2.473877 0.000000 2.445489 2.406070 2.773143 3.692353 2.885968 2.532785 3.405044 4.286803 1.467654 1.379104 0.000000 2.380776 4.940494 1.401685 1.247959 3.796306 4.315240 4.297348 4.771098 3.878784 1.502259 2.537621 0.000000 3.469657 2.607791 6.080517 6.116421 2.186097 1.103637 2.788778 2.912366 2.162799 3.860365 3.429135 5.357899 0.000000 2.811493 2.959452 5.278699 5.240761 2.184363 1.108909 3.517096 2.704488 2.148313 3.166363 2.978128 4.530466 1.782742 0.000000 2.760649 3.590198 4.781602 4.664851 2.206795 2.812708 1.103729 3.518048 2.808138 2.916581 2.912568 4.033882 3.090573 3.854051 0.000000 3.438956 4.277747 6.313054 5.832006 2.177534 2.848142 1.104863 2.828434 3.594048 4.129036 4.200508 5.373699 2.623511 3.814547 1.784453 0.000000 2.671629 5.095863 5.464047 4.520842 2.181713 3.517494 1.102713 2.769205 4.107355 3.493199 4.089960 4.357594 3.816278 4.346689 1.792206 1.791798 0.000000 2.614579 5.852245 6.151075 4.710420 2.176573 3.512629 2.774537 1.103107 4.721454 3.981732 4.842214 4.818393 3.909545 3.724298 3.783056 3.158842 2.535306 0.000000 3.395998 5.199848 6.950291 5.991371 2.173428 2.845654 2.830681 1.104424 4.318416 4.574376 4.974790 5.776641 2.765646 3.051309 3.851398 2.660480 3.152046 1.792473 0.000000 2.650426 5.200554 6.040208 4.967841 2.182899 2.788421 3.509727 1.103229 4.138379 3.834058 4.466495 4.842564 3.274479 2.474883 4.363390 3.845087 3.771661 1.788826 1.793473 0.000000 3.415109 2.696770 2.425264 4.013136 3.967590 3.533554 4.339585 5.374648 2.216939 2.143522 1.091263 2.768423 4.346014 3.915910 3.669371 5.120361 4.981223 5.896965 6.061451 5.522705 0.000000 4.335634 6.025967 0.994817 2.404762 5.696660 6.008423 6.072822 6.729044 5.226236 3.259856 3.764370 1.964834 7.033621 6.179784 5.596861 7.135555 6.126342 6.768778 7.726239 6.742735 3.385948 0.000000 1.2471885 0.7540537 0.5265872 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= 138 138 138 138 138 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 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= 4278 NPrTT= 22018 LenC2= 4053 LenP2D= 14282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 138 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.643320121618 -610.723944793196 -0.080624671578 -610.707742998020 0.016201795176 -610.496212306012 0.211530692008 -610.496288221802 -0.000075915790 -606.567999396191 3.928288825612 -610.392262447133 -3.824263050942 -610.724084236803 -0.331821789670 -610.933463873951 -0.209379637148 -610.963389708960 -0.029925835009 -610.971980611073 -0.008590902113 -610.974221284661 -0.002240673587 -610.974555110479 -0.000333825818 -610.974583620431 -0.000028509952 -610.974585748076 -0.000002127644 -610.974585810079 -0.000000062004 -610.974585818121 -0.000000008042 -610.974585819426 -0.000000001304 -610.974585819467 -0.000000000041 -610.974585819458 0.000000000009 -610.974585819 20 6.089506508933e+02 -2.878403332709e+03 9.343785601001e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11399729e-01 -1.20588960e+00 -4.04003991e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.001003836 -0.012145687 -0.000994234 -0.032484164 0.080237028 0.001625667 0.008658123 0.000738474 -0.028751331 0.025561251 -0.014009106 0.064929283 -0.000916135 -0.010309794 -0.004311404 -0.013010017 -0.002609022 -0.009747655 -0.000712546 0.000278995 0.011954975 -0.006578311 -0.008841142 -0.001553319 0.030048554 -0.068106965 0.000814478 0.023051240 -0.011303468 0.003024343 -0.009379987 0.027249583 -0.000947731 -0.024941640 0.016036107 -0.042496578 0.004188066 0.000128060 0.002324652 0.003164430 -0.001390166 0.001687547 0.001025675 0.004422521 -0.000053762 -0.005817169 0.000095313 -0.001328095 0.001079727 -0.003758688 -0.001534246 0.001221336 -0.000635336 0.003889014 -0.005904673 0.000946953 0.000713705 0.001071237 0.003327286 -0.003230434 0.004056716 -0.000771645 0.001164066 -0.004385549 0.000420699 0.002821059 0.080237028 0.019163372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.994558242670 -610.994824685837 -0.000266443168 -610.994819581049 0.000005104789 -610.994826424760 -0.000006843711 -610.994775780375 0.000050644384 -610.994772532145 0.000003248231 -610.994776129431 -0.000003597286 -610.994776133244 -0.000000003813 -610.994776207528 -0.000000074284 -610.994776212790 -0.000000005262 -610.994776212975 -0.000000000185 -610.994776212982 -0.000000000007 -610.994776212987 -0.000000000004 -610.994776213 13 6.082154341961e+02 -2.861000871312e+03 9.261911711253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50193999. IVT= 79074 IEndB= 79074 NGot= 939524096 MDV= 890731638 LenX= 890731638 LenY= 890711597 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828581 -18.821578 -18.786720 -18.759010 -10.059911 -10.008242 -9.997604 -9.997243 -9.925753 -9.922809 -9.907671 -9.906206 -1.037449 -0.999982 -0.955618 -0.950369 -0.770244 -0.745209 -0.674275 -0.647703 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22.291418 22.453719 22.495207 22.539025 22.610154 22.621380 22.627987 22.679940 41.435171 41.513058 41.533655 41.552414 29.116175 29.115551 29.116899 29.117230 15.956560 15.955435 15.961659 15.956768 15.952754 15.954432 15.955552 15.955304 2.491555 2.520204 2.853927 2.642884 1.538620 1.789714 1.566255 1.358551 1.646855 1.824143 1.892271 1.710408 1.457960 1.385496 1.345829 1.900240 1.535489 1.430317 1.460278 1.606122 1.752384 1.627724 1.827820 1.515397 1.478759 1.465452 1.389666 1.739434 2.067053 2.373599 2.487443 1.941999 2.369556 2.087663 2.196319 2.169068 1.903319 1.923692 1.166834 1.164991 1.482073 1.656448 1.430572 1.402703 2.014452 1.515215 1.289946 1.017231 1.120909 1.488384 1.404009 1.503510 1.861445 1.465495 1.552834 1.789880 1.891266 1.698404 1.731278 1.463294 1.325936 1.591041 1.617760 1.704797 1.544486 1.664493 1.896626 2.234422 1.714668 2.186578 2.525564 2.204951 2.101918 2.699399 2.235264 1.924576 1.957347 2.375790 2.803600 2.357686 2.482279 2.475968 2.630437 2.330237 2.301954 2.407228 2.569349 2.731283 2.600502 2.624612 2.853339 2.765985 2.745220 2.858279 2.906078 3.010130 3.028201 2.878676 2.794258 2.827408 2.761988 2.868671 2.733268 2.760276 2.712423 2.629567 2.779967 2.924745 2.940186 2.709389 2.732298 2.863663 4.841752 5.178479 5.186659 5.373654 57.411314 57.414154 57.414100 57.387804 57.380790 57.399225 57.390948 57.387660 105.853838 105.842742 105.842691 105.842290 6.082154341961D+02 PT1246.500S Fri Nov 3 11:24:13 2017 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 O O C C C C C C C C H H H H H H H H H H -0.260163 -0.168110 -0.394577 -0.170475 0.341694 -0.557107 -0.734438 -0.740267 0.181124 0.313855 -0.446565 0.064898 0.247332 0.250418 0.245464 0.229841 0.245840 0.239982 0.216406 0.237249 0.268533 0.389068 0.00000 -10.00824 -9.99760 -9.99724 -9.92575 -9.92281 -9.90767 -9.90621 -1.03745 -0.99998 -0.95562 -0.95037 -0.77024 -0.74521 -0.67427 -0.64770 -0.63708 -0.57708 -0.53485 -0.48519 -0.47517 -0.46718 -0.44052 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25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82858 -18.82158 -18.78672 -18.75901 -10.05991 -10.00824 -9.99760 -9.99724 -9.92575 -9.92281 -9.90767 -9.90621 -1.03745 -0.99998 -0.95562 -0.95037 -0.77024 -0.74521 -0.67427 -0.64770 -0.63708 -0.57708 -0.53485 -0.48519 -0.47517 -0.46718 -0.44052 -0.42732 -0.42322 -0.41424 -0.39335 -0.37529 -0.37036 -0.36125 -0.35934 -0.35183 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85924 0.95247 0.92150 1.00843 1.13896 1.26071 0.20428 0.31721 0.45199 1.13256 0.85912 0.97965 0.86390 1.30572 1.09310 0.95709 0.41974 0.24472 0.35273 1.13236 0.85939 0.95437 0.88850 1.01444 1.16290 1.26825 0.23556 0.39176 0.51344 1.13257 0.85910 0.98163 0.85681 1.27804 1.08462 1.00122 0.40196 0.24608 0.36283 1.17461 0.81389 0.75425 0.47307 0.64935 0.91140 0.90235 0.02569 0.01076 -0.02629 1.17424 0.81412 0.72375 0.67103 0.91623 0.86658 0.91257 0.19817 0.06244 0.19968 1.17421 0.81430 0.72424 0.70420 0.92862 0.94128 0.85344 0.21934 0.22900 0.11892 1.17422 0.81426 0.72620 0.70828 0.91632 0.87786 0.92919 0.18922 0.15010 0.22499 1.17461 0.81395 0.78907 0.33151 0.91060 0.86962 0.68897 0.01307 0.03904 0.17455 1.17446 0.81393 0.77876 0.34990 0.85752 0.87395 0.79649 -0.07134 0.01006 0.19473 1.17432 0.81405 0.74747 0.55110 0.92299 0.92546 0.78878 0.11122 0.09260 0.26025 1.17461 0.81390 0.80564 0.23875 0.89183 0.81940 0.73646 0.15245 0.07537 0.17440 0.50587 0.24538 0.50496 0.24530 0.50933 0.24959 0.50725 0.26884 0.50824 0.25016 0.50777 0.25025 0.50760 0.27999 0.50890 0.25809 0.50321 0.20167 0.47058 0.13509 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 O O C C C C C C C C H H H H H H H H H H -0.247185 -0.208329 -0.420977 -0.204847 0.310915 -0.538799 -0.707564 -0.710638 0.195013 0.221539 -0.388249 0.117189 0.248743 0.249744 0.241080 0.223910 0.241601 0.241979 0.212414 0.233000 0.295127 0.394332 0.00000 -1.95444296e-01 -7.08555868e-01 1.99037833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4968 -1.8010 0.5059 1.9355 -58.8673 -86.3897 -67.8808 14.4438 -1.1831 1.2383 12.1787 -15.3438 3.1651 14.4438 -1.1831 1.2383 59.6668 16.3339 6.3751 3.8375 16.6632 2.8090 2.9532 10.3608 9.0531 -1.3951 -1212.0904 -1014.9430 -255.8760 74.9947 1.0370 85.5631 59.2659 24.6664 50.4957 -484.6661 -297.2952 -193.0216 24.2336 -2.8104 -3.6405 0 -610.9947762 7.597E-9 5.826E-5 9.0545471,-11.407714,2.3531669,10.7386413,-0.879579,0.9206591 C01 [X(C8H10O4)] -0.1954443 -0.7085559 0.1990378 @ -0.000079247 -0.000056518 0.000111253 -0.000040552 -0.000007707 0.000031960 -0.000077735 -0.000028065 0.000013104 -0.000075795 0.000137225 0.000000579 0.000123893 0.000038832 -0.000074753 -0.000008664 0.000060353 0.000048204 -0.000003648 0.000034747 0.000001715 0.000013434 0.000019584 0.000034994 0.000032796 0.000001829 -0.000050395 -0.000018405 0.000214008 -0.000058983 -0.000066577 -0.000137217 0.000015321 0.000176375 -0.000138261 0.000011397 -0.000004839 -0.000015061 -0.000008330 0.000007174 -0.000023549 -0.000016350 0.000022314 0.000002601 -0.000010185 0.000013226 -0.000029121 -0.000021013 0.000017801 -0.000027640 -0.000017474 -0.000006744 -0.000011164 -0.000001191 -0.000006406 -0.000003632 -0.000003903 0.000012872 -0.000014644 -0.000019827 0.000016532 0.000003548 0.000023527 -0.000047806 -0.000020147 -0.000009650 160.08319999999998 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000198592 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08319999999998 0 1 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18361.inp" -scrdir="/scratch/" chk=000198592-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198592 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000238 0.000078 0.008937 0.002929 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.158698e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 715.5995011677 140 328 140 45 45 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 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190629 0.000000 3.606995 5.037338 0.000000 2.752994 6.064463 2.328341 0.000000 1.534431 3.699485 4.869606 4.262265 0.000000 2.505628 2.455526 5.070088 5.084265 1.545265 0.000000 2.465880 4.061922 5.281206 4.736867 1.541195 2.567000 0.000000 2.406183 4.983263 5.997885 4.923792 1.531628 2.558993 2.550732 0.000000 2.924605 1.268298 4.234761 4.924961 2.569632 1.535947 3.144325 3.917561 0.000000 1.376662 3.639866 2.396707 2.452399 2.480370 2.829619 3.130594 3.674171 2.473878 0.000000 2.445489 2.406070 2.773143 3.692353 2.885967 2.532786 3.405043 4.286802 1.467655 1.379104 0.000000 2.380776 4.940494 1.401685 1.247960 3.796305 4.315241 4.297347 4.771098 3.878784 1.502258 2.537621 0.000000 3.469657 2.607792 6.080517 6.116421 2.186097 1.103637 2.788778 2.912365 2.162798 3.860365 3.429136 5.357899 0.000000 2.811493 2.959452 5.278699 5.240761 2.184363 1.108908 3.517096 2.704487 2.148313 3.166364 2.978129 4.530466 1.782741 0.000000 2.760650 3.590198 4.781603 4.664852 2.206795 2.812708 1.103729 3.518047 2.808138 2.916581 2.912568 4.033882 3.090573 3.854050 0.000000 3.438956 4.277747 6.313054 5.832006 2.177535 2.848142 1.104863 2.828434 3.594048 4.129037 4.200508 5.373699 2.623511 3.814547 1.784452 0.000000 2.671629 5.095863 5.464047 4.520841 2.181713 3.517494 1.102713 2.769205 4.107355 3.493199 4.089960 4.357594 3.816278 4.346688 1.792206 1.791799 0.000000 2.614579 5.852245 6.151075 4.710420 2.176572 3.512629 2.774536 1.103107 4.721454 3.981732 4.842214 4.818393 3.909544 3.724297 3.783055 3.158842 2.535305 0.000000 3.395998 5.199848 6.950290 5.991371 2.173427 2.845653 2.830681 1.104424 4.318415 4.574375 4.974790 5.776641 2.765645 3.051308 3.851397 2.660480 3.152045 1.792472 0.000000 2.650425 5.200554 6.040207 4.967841 2.182899 2.788421 3.509728 1.103230 4.138379 3.834059 4.466495 4.842564 3.274478 2.474882 4.363389 3.845087 3.771660 1.788826 1.793472 0.000000 3.415110 2.696770 2.425264 4.013136 3.967590 3.533554 4.339585 5.374647 2.216939 2.143522 1.091263 2.768423 4.346014 3.915911 3.669371 5.120362 4.981223 5.896965 6.061451 5.522706 0.000000 4.335634 6.025967 0.994817 2.404762 5.696660 6.008424 6.072822 6.729044 5.226237 3.259856 3.764370 1.964834 7.033621 6.179784 5.596862 7.135555 6.126342 6.768778 7.726238 6.742735 3.385948 0.000000 C8H10O4 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 0 160.08319999999998 AuxInfo=1/0/N:7,8,11,6,9,10,12,5,2,3,4,1/E:(1,2)/CRV:3.3,5.3,6.3,7.3,9.1,11.1/rA:22OO1OO1CCCCC3C3C3C3HHHHHHHHHH/rB:;;;s1;s5;s5;s5;s2s6;s1;s9s10;s3s4s10;s6;s6;s7;s7;s7;s8;s8;s8;s11;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2471885 0.7540537 0.5265873 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= 4278 NPrTT= 22018 LenC2= 4053 LenP2D= 14282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.49D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 137 138 138 138 138 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -610.661250289120 -610.675238929468 -0.013988640348 -610.351935544670 0.323303384798 -610.716863634654 -0.364928089984 -610.907165171500 -0.190301536846 -610.851514528834 0.055650642667 -610.964954308263 -0.113439779429 -610.991977274054 -0.027022965791 -610.994353286799 -0.002376012745 -610.994613450320 -0.000260163521 -610.994648837874 -0.000035387554 -610.994650600733 -0.000001762859 -610.994753734062 -0.000103133328 -610.994753727784 0.000000006278 -610.994753827521 -0.000000099738 -610.994753870924 -0.000000043402 -610.994753904210 -0.000000033286 -610.994753905946 -0.000000001736 -610.994753906171 -0.000000000225 -610.994753906190 -0.000000000019 -610.994753906199 -0.000000000009 -610.994753906 21 6.082155935922e+02 -2.861001097096e+03 9.261912484296e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194231. IVT= 79306 IEndB= 79306 NGot= 402653184 MDV= 353860494 LenX= 353860494 LenY= 353840453 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= 9870 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50121525. 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= 9870 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= 6.20D-15 1.45D-09 XBig12= 2.92D+02 9.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.20D-15 1.45D-09 XBig12= 8.81D+01 2.35D+00. 66 vectors produced by pass 2 Test12= 6.20D-15 1.45D-09 XBig12= 2.70D-01 8.97D-02. 66 vectors produced by pass 3 Test12= 6.20D-15 1.45D-09 XBig12= 2.30D-04 1.49D-03. 41 vectors produced by pass 4 Test12= 6.20D-15 1.45D-09 XBig12= 2.62D-08 1.70D-05. 7 vectors produced by pass 5 Test12= 6.20D-15 1.45D-09 XBig12= 1.73D-12 1.45D-07. 2 vectors produced by pass 6 Test12= 6.20D-15 1.45D-09 XBig12= 4.46D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 314 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.433 -10.069 118.569 1.627 2.432 64.521 197.834 -70.966 310.531 -1.811 15.521 98.884 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.700S Fri Nov 3 11:27:45 2017 -18.82858 -18.82157 -18.78672 -18.75901 -10.05991 -10.00824 -9.99760 -9.99724 -9.92575 -9.92281 -9.90767 -9.90620 -1.03745 -0.99998 -0.95562 -0.95037 -0.77024 -0.74521 -0.67427 -0.64770 -0.63708 -0.57708 -0.53485 -0.48519 -0.47517 -0.46718 -0.44052 -0.42732 -0.42322 -0.41424 -0.39335 -0.37529 -0.37036 -0.36125 -0.35934 -0.35183 -0.34377 -0.34078 -0.33441 -0.30896 -0.29937 -0.29269 -0.25375 -0.23068 -0.20642 -0.12860 -0.04410 0.01322 0.02987 0.03481 0.07004 0.09377 0.10145 0.10470 0.12063 0.12886 0.13412 0.14054 0.14767 0.15349 0.16512 0.17085 0.18359 0.19219 0.19786 0.20781 0.21533 0.23789 0.24823 0.25182 0.27046 0.28216 0.30023 0.31877 0.32432 0.32818 0.33884 0.35387 0.35847 0.36847 0.37431 0.39248 0.39854 0.42607 0.42990 0.44973 0.46577 0.47612 0.49490 0.51767 0.52452 0.53259 0.55972 0.58879 0.63510 0.65830 0.69698 0.72453 0.74118 0.76464 0.77971 0.79797 0.80890 0.83197 0.84931 0.86349 0.88371 0.93047 0.94906 0.95645 0.98632 1.01647 1.03762 1.05707 1.07354 1.10548 1.12307 1.12900 1.14493 1.17561 1.22562 1.25109 1.31723 1.35601 1.56838 1.66244 1.68662 1.77898 22.29142 22.45372 22.49521 22.53903 22.61015 22.62138 22.62799 22.67994 41.43517 41.51306 41.53366 41.55242 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 O O C C C C C C C C H H H H H H H H H H -0.247246 -0.208344 -0.420972 -0.204838 0.311256 -0.538895 -0.707623 -0.710716 0.195014 0.221565 -0.388315 0.117177 0.248746 0.249755 0.241047 0.223893 0.241582 0.241974 0.212431 0.233022 0.295154 0.394332 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O C C C C C C C C -0.247246 -0.208344 -0.026640 -0.204838 0.311256 -0.040394 -0.001100 -0.023289 0.195014 0.221565 -0.093162 0.117177 0.00000 -1.98804687e-01 -7.30138612e-01 8.45725927e-02 1.17433151e+02 -1.00688460e+01 1.18569265e+02 1.62652721e+00 2.43175121e+00 6.45211167e+01 -12.3050 -3.9297 -0.0008 0.0001 0.0006 7.5892 40.9495 90.3762 107.0808 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 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 40.9260 90.3717 107.0723 153.1529 162.7106 189.0645 229.2442 266.2137 305.1013 313.7308 384.4513 392.3089 429.3742 437.9892 478.9527 502.7754 536.2431 585.6476 609.9642 614.6535 737.6134 757.1306 820.4262 852.5592 869.1638 891.0584 928.1735 934.2849 972.7397 1010.5406 1033.0259 1084.2701 1119.7648 1173.5371 1224.7752 1243.1894 1269.4159 1296.1186 1317.2057 1362.4710 1383.8400 1399.2976 1428.3251 1455.2253 1464.9069 1472.7324 1487.2446 1573.6078 1590.2771 1655.4282 2988.6698 2994.8305 2998.7893 3077.6048 3089.7520 3098.9751 3103.3349 3107.4759 3201.5074 3532.3882 10.7506 3.7307 4.5450 4.0495 5.3158 1.0655 1.1745 2.2973 4.1957 2.6498 4.1506 4.4365 3.1326 6.3235 3.7052 3.4130 4.0967 1.8450 4.3593 1.9180 6.7921 6.3169 2.6911 2.8060 1.8954 2.3896 2.3211 1.6094 1.8595 1.4345 3.7783 1.7790 1.6216 1.8501 1.7702 2.5426 2.3862 2.1217 2.0905 4.8151 1.2449 1.2067 1.0835 1.0544 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