Gaussian 09 GINC-KIMIK2076 CBGUSER 000236020 EM64L-G09RevD.01 16-Dec-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 128.1506 0 1 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21554.inp" -scrdir="/scratch/" chk=000236020.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 23 3 4 5 10 6 11 12 7 13 14 9 15 16 8 17 18 8 19 20 21 22 1.8223 1.3486 1.5424 1.5438 1.5441 1.1174 1.5363 1.1068 1.1047 1.4998 1.1076 1.1106 1.5207 1.1086 1.1096 1.5002 1.1085 1.1107 1.3367 1.0889 1.0886 1.1052 1.109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 7 7 13 2 2 2 9 9 15 3 3 3 8 8 17 4 4 8 6 6 7 1 1 1 5 5 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 23 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 8 19 19 7 20 20 5 21 22 21 22 22 99.7356 109.7356 110.1601 108.2393 111.4684 108.2472 108.9086 110.7281 109.7577 110.5161 109.6019 109.8623 106.2741 112.3904 109.7638 110.0819 109.9483 108.6285 105.8115 111.9448 109.0149 109.7575 110.2271 110.3811 105.2949 112.6091 109.5545 109.9358 109.9737 108.7176 105.8227 123.4657 114.8626 121.6642 123.2605 115.0005 121.7339 110.5714 110.1874 105.9974 111.8096 111.4776 106.5704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 23 23 23 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 4 4 19 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 8 5 21 22 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 9 15 16 9 15 16 9 15 16 8 17 18 8 17 18 8 17 18 8 19 8 19 8 19 1 21 22 1 21 22 1 21 22 7 20 7 20 7 20 6 20 6 20 64.9882 -59.1224 -174.0525 60.5321 -60.6035 -177.4971 -176.3806 62.4838 -54.4098 -57.4035 -178.5391 64.5672 -45.9245 -168.6158 75.304 -168.2371 69.0717 -47.0086 72.0062 -50.6851 -166.7653 168.9726 46.7566 -68.0935 -68.9596 168.8244 53.9743 50.4052 -71.8108 173.3391 -44.5561 -167.28 76.8315 76.6716 -46.0523 -161.9409 -166.9092 70.3669 -45.5217 17.2912 -163.6849 139.8784 -41.0977 -104.7659 74.258 178.5083 -58.3168 60.863 -59.9708 63.2041 -177.6162 55.9285 179.1034 -61.7168 15.3238 -165.4867 137.8123 -42.9983 -106.7546 72.4348 -1.3895 179.4742 179.651 0.5147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 17996 LenC2= 3556 LenP2D= 12403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.94D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00261 0.00417 0.00500 0.00539 0.01214 0.01312 0.01802 0.02953 0.03020 0.03516 0.03788 0.04165 0.04467 0.04707 0.04816 0.04852 0.05022 0.05281 0.05725 0.05956 0.08082 0.08198 0.08438 0.09340 0.09496 0.09732 0.11265 0.11882 0.12388 0.13842 0.14641 0.15191 0.15832 0.16449 0.17803 0.19616 0.19919 0.21956 0.22404 0.23695 0.25107 0.27484 0.27622 0.28076 0.29221 0.30926 0.31558 0.31880 0.32449 0.32532 0.32569 0.32743 0.32747 0.32802 0.32877 0.32956 0.33186 0.33309 0.33858 0.34955 0.35128 0.55429 RFO step: Lambda=-3.89585947D-07. 1 2 3 0.00168385 0.00000188 0.00000000 0.00000242 0.00000193 0.00000193 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.59120 2.62081 2.93052 2.93301 2.93154 2.10191 2.92239 2.09617 2.09350 2.87140 2.09494 2.10296 2.90634 2.09704 2.09463 2.86952 2.09497 2.09984 2.56868 2.07722 2.07710 2.08570 2.08351 1.67653 1.91394 1.93176 1.87847 1.96047 1.88214 1.89447 1.95023 1.89645 1.92148 1.90709 1.92024 1.86621 1.96755 1.92527 1.90788 1.90119 1.91355 1.84435 1.98414 1.89820 1.91207 1.90169 1.90370 1.85996 1.95099 1.91962 1.92227 1.91335 1.91042 1.84417 2.15619 2.04211 2.08485 2.14768 2.04905 2.08644 1.97640 1.88702 1.80256 1.94698 1.95260 1.89084 1.06373 -1.10288 -3.10418 1.06491 -1.04062 -3.07900 -3.04575 1.13191 -0.90647 -0.97810 -3.08363 1.16118 -0.76241 -2.89195 1.37047 -2.91816 1.23549 -0.78529 1.27829 -0.85125 -2.87202 3.07251 0.95060 -1.07601 -1.06492 3.09636 1.06974 1.01461 -1.10730 -3.13391 -0.79284 -2.92253 1.33499 1.30648 -0.82321 -2.84888 -2.93282 1.22068 -0.80500 0.23653 -2.89611 2.37959 -0.75304 -1.89315 1.25740 3.13985 -1.00980 1.11148 -1.02337 1.11017 -3.05174 1.00058 3.13411 -1.02780 0.24694 -2.88973 2.38022 -0.75645 -1.88768 1.25883 0.03418 -3.11244 -3.11658 0.01999 0.00008 -0.00013 -0.00005 0.00001 0.00013 0.00001 0.00004 0.00001 0.00000 -0.00005 0.00003 -0.00001 -0.00011 -0.00002 0.00004 0.00003 0.00000 0.00002 -0.00007 0.00002 -0.00001 0.00003 -0.00001 -0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00003 -0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00008 0.00008 -0.00001 -0.00005 0.00006 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00002 0.00004 -0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00048 -0.00063 0.00019 -0.00004 0.00043 -0.00003 0.00009 -0.00005 -0.00005 -0.00021 0.00004 -0.00008 -0.00006 -0.00005 -0.00013 -0.00017 0.00005 -0.00006 -0.00016 -0.00006 -0.00011 -0.00016 -0.00011 0.00002 0.00005 0.00016 -0.00014 0.00017 -0.00004 -0.00022 0.00013 0.00001 0.00003 -0.00013 0.00012 -0.00019 0.00014 -0.00030 0.00015 0.00009 0.00003 -0.00012 0.00058 -0.00019 -0.00029 0.00030 -0.00013 -0.00033 -0.00008 0.00012 -0.00009 0.00009 0.00012 -0.00016 0.00019 -0.00040 0.00021 -0.00002 -0.00019 0.00021 -0.00016 0.00012 -0.00010 0.00022 0.00011 -0.00024 0.00068 0.00039 0.00066 -0.00046 -0.00040 -0.00019 -0.00010 -0.00004 0.00017 -0.00037 -0.00030 -0.00010 0.00078 0.00078 0.00101 0.00042 0.00043 0.00066 0.00062 0.00062 0.00085 -0.00111 -0.00174 -0.00108 -0.00080 -0.00144 -0.00078 -0.00089 -0.00152 -0.00087 -0.00017 -0.00032 -0.00014 -0.00015 -0.00030 -0.00012 -0.00039 -0.00053 -0.00035 -0.00046 -0.00107 -0.00068 -0.00129 -0.00076 -0.00137 0.00070 0.00091 0.00086 0.00106 0.00128 0.00123 0.00076 0.00098 0.00093 0.00046 0.00069 0.00062 0.00085 0.00055 0.00078 -0.00014 -0.00037 0.00048 0.00025 0.00043 -0.00017 -0.00032 0.00005 0.00007 0.00008 0.00007 0.00011 0.00005 -0.00007 0.00014 0.00001 -0.00045 -0.00001 0.00024 0.00021 -0.00005 0.00012 -0.00005 0.00012 0.00005 0.00017 0.00012 -0.00073 0.00039 0.00010 -0.00011 -0.00046 0.00008 0.00001 -0.00059 0.00022 -0.00009 0.00026 0.00011 0.00012 0.00035 -0.00042 0.00027 0.00036 -0.00037 -0.00023 -0.00043 0.00001 0.00000 0.00025 0.00019 0.00001 0.00009 -0.00011 -0.00021 0.00004 0.00028 -0.00011 -0.00011 -0.00034 0.00045 -0.00020 -0.00011 0.00031 -0.00006 -0.00010 -0.00037 0.00058 -0.00008 -0.00005 0.00353 0.00289 0.00316 -0.00011 -0.00020 -0.00043 -0.00035 -0.00045 -0.00068 -0.00035 -0.00045 -0.00068 0.00120 0.00080 0.00117 0.00112 0.00071 0.00108 0.00133 0.00093 0.00129 -0.00099 -0.00104 -0.00105 -0.00075 -0.00079 -0.00080 -0.00092 -0.00097 -0.00098 -0.00149 -0.00153 -0.00121 -0.00142 -0.00146 -0.00114 -0.00105 -0.00109 -0.00077 -0.00135 -0.00154 -0.00140 -0.00158 -0.00167 -0.00186 -0.00047 -0.00020 0.00009 -0.00056 -0.00029 0.00000 -0.00031 -0.00004 0.00025 0.00188 0.00173 0.00184 0.00168 0.00189 0.00173 -0.00037 -0.00022 -0.00019 -0.00003 0.00091 -0.00080 -0.00013 0.00002 0.00050 0.00005 0.00016 0.00006 0.00000 -0.00028 0.00018 -0.00007 -0.00051 -0.00006 0.00011 0.00004 0.00000 0.00007 -0.00021 0.00006 -0.00006 0.00000 0.00001 -0.00070 0.00044 0.00025 -0.00025 -0.00029 0.00004 -0.00021 -0.00046 0.00023 -0.00006 0.00013 0.00024 -0.00007 0.00049 -0.00072 0.00042 0.00045 -0.00034 -0.00035 0.00015 -0.00017 -0.00028 0.00055 0.00006 -0.00032 0.00001 0.00001 -0.00030 0.00013 0.00040 -0.00027 0.00008 -0.00073 0.00066 -0.00022 -0.00030 0.00052 -0.00022 0.00003 -0.00047 0.00081 0.00003 -0.00028 0.00420 0.00329 0.00382 -0.00057 -0.00061 -0.00063 -0.00045 -0.00049 -0.00051 -0.00072 -0.00075 -0.00077 0.00198 0.00158 0.00218 0.00154 0.00114 0.00173 0.00195 0.00155 0.00214 -0.00210 -0.00278 -0.00214 -0.00155 -0.00223 -0.00159 -0.00181 -0.00249 -0.00185 -0.00165 -0.00184 -0.00135 -0.00157 -0.00176 -0.00126 -0.00143 -0.00162 -0.00113 -0.00181 -0.00261 -0.00208 -0.00287 -0.00244 -0.00323 0.00022 0.00071 0.00095 0.00050 0.00099 0.00122 0.00045 0.00094 0.00117 0.00234 0.00241 0.00246 0.00253 0.00243 0.00251 -0.00051 -0.00059 0.00029 0.00021 3.59210 2.62001 2.93039 2.93303 2.93204 2.10196 2.92254 2.09622 2.09350 2.87112 2.09512 2.10289 2.90583 2.09698 2.09474 2.86956 2.09497 2.09990 2.56847 2.07728 2.07703 2.08570 2.08352 1.67582 1.91438 1.93202 1.87821 1.96018 1.88218 1.89425 1.94977 1.89668 1.92143 1.90722 1.92048 1.86615 1.96804 1.92455 1.90829 1.90164 1.91321 1.84399 1.98428 1.89803 1.91178 1.90224 1.90376 1.85963 1.95101 1.91963 1.92197 1.91348 1.91082 1.84389 2.15628 2.04137 2.08551 2.14746 2.04876 2.08695 1.97618 1.88705 1.80208 1.94779 1.95262 1.89055 1.06794 -1.09959 -3.10036 1.06434 -1.04122 -3.07962 -3.04620 1.13142 -0.90698 -0.97881 -3.08438 1.16041 -0.76043 -2.89036 1.37265 -2.91662 1.23663 -0.78355 1.28024 -0.84970 -2.86987 3.07041 0.94783 -1.07815 -1.06647 3.09413 1.06815 1.01280 -1.10979 -3.13576 -0.79449 -2.92437 1.33364 1.30491 -0.82496 -2.85014 -2.93425 1.21905 -0.80612 0.23472 -2.89872 2.37752 -0.75592 -1.89559 1.25416 3.14008 -1.00908 1.11243 -1.02287 1.11115 -3.05052 1.00103 3.13505 -1.02662 0.24928 -2.88732 2.38268 -0.75391 -1.88525 1.26134 0.03366 -3.11303 -3.11629 0.02021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000032 0.007559 0.001684 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.188844e-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 R23 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 23 3 4 5 10 6 11 12 7 13 14 9 15 16 8 17 18 8 19 20 21 22 1.9004 1.3869 1.5508 1.5521 1.5513 1.1123 1.5465 1.1092 1.1078 1.5195 1.1086 1.1128 1.538 1.1097 1.1084 1.5185 1.1086 1.1112 1.3593 1.0992 1.0992 1.1037 1.1025 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 3 3 3 4 4 5 2 2 2 6 6 11 2 2 2 7 7 13 2 2 2 9 9 15 3 3 3 8 8 17 4 4 8 6 6 7 1 1 1 5 5 21 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 23 4 5 10 5 10 10 6 11 12 11 12 12 7 13 14 13 14 14 9 15 16 15 16 16 8 17 18 17 18 18 8 19 19 7 20 20 5 21 22 21 22 22 96.0578 109.6605 110.6819 107.6281 112.3268 107.8388 108.5449 111.7399 108.6586 110.093 109.2681 110.0218 106.9262 112.7323 110.3098 109.3134 108.9301 109.6383 105.6732 113.6826 108.7591 109.5533 108.9587 109.0741 106.5676 111.7837 109.9861 110.1382 109.6267 109.4592 105.6629 123.5407 117.004 119.4533 123.0533 117.4021 119.544 113.2393 108.1184 103.2789 111.5539 111.8755 108.337 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 23 23 23 4 4 4 5 5 5 10 10 10 3 3 3 5 5 5 10 10 10 3 3 3 4 4 4 10 10 10 2 2 2 11 11 11 12 12 12 2 2 13 13 14 14 2 2 2 15 15 15 16 16 16 3 3 17 17 18 18 4 4 19 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 5 21 22 6 11 12 6 11 12 6 11 12 7 13 14 7 13 14 7 13 14 9 15 16 9 15 16 9 15 16 8 17 18 8 17 18 8 17 18 8 19 8 19 8 19 1 21 22 1 21 22 1 21 22 7 20 7 20 7 20 6 20 6 60.9474 -63.1901 -177.8564 61.0151 -59.623 -176.4135 -174.5084 64.8535 -51.937 -56.0408 -176.6789 66.5306 -43.6829 -165.6964 78.5219 -167.1984 70.7881 -44.9935 73.2407 -48.7728 -164.5544 176.0417 54.4655 -61.651 -61.0156 177.4082 61.2917 58.1327 -63.4434 -179.56 -45.4262 -167.4484 76.4891 74.8558 -47.1664 -163.2289 -168.0382 69.9396 -46.1229 13.5523 -165.9347 136.3407 -43.1462 -108.4695 72.0435 179.9004 -57.8571 63.6831 -58.6347 63.6078 -174.852 57.3288 179.5713 -58.8885 14.1484 -165.5695 136.3767 -43.3412 -108.1563 72.1258 1.9582 -178.3296 -178.5667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.164663 0.000000 5.274020 1.542352 0.000000 4.758515 1.543792 2.523930 0.000000 2.753323 1.544090 2.530737 2.551931 0.000000 6.627385 2.533080 1.536330 2.986725 3.895920 0.000000 6.238346 2.529165 2.859703 1.499814 3.882414 2.497440 0.000000 6.962403 2.867391 2.526495 2.499466 4.355176 1.500234 1.336717 0.000000 1.822333 2.540013 3.883970 3.125206 1.520675 5.059426 4.550873 5.276073 0.000000 4.435320 1.117393 2.169383 2.170744 2.179683 2.735183 2.866370 3.083055 2.707289 0.000000 5.427134 2.181283 1.106804 2.766501 2.790499 2.173992 3.138701 2.917471 4.246270 3.091481 0.000000 5.292254 2.189371 1.104653 3.491739 2.735994 2.175727 3.914239 3.463024 4.099073 2.539384 1.769326 0.000000 4.517702 2.183196 3.479978 1.107566 2.872052 3.913915 2.147001 3.307580 2.865471 2.440413 3.817550 4.336927 0.000000 4.713018 2.189586 2.900017 1.110644 2.703732 3.566549 2.132408 3.109068 3.369984 3.089515 2.704358 3.869695 1.769344 0.000000 2.947886 2.174552 2.655897 3.495639 1.108609 4.095534 4.669124 4.884715 2.169606 2.581735 2.978409 2.391284 3.898341 3.687159 0.000000 2.914414 2.184904 2.839854 2.749726 1.109611 4.260508 4.087319 4.629612 2.172320 3.099222 2.647978 3.163429 3.192051 2.433596 1.763301 0.000000 7.445185 3.482810 2.174645 3.898977 4.695567 1.108495 3.298929 2.148392 5.986272 3.792093 2.420503 2.579106 4.899873 4.279610 4.775420 4.905477 0.000000 6.894786 2.922479 2.181166 3.591428 4.276764 1.110660 3.121004 2.133935 5.284454 2.687854 3.078098 2.427998 4.330271 4.370251 4.339294 4.867151 1.770228 0.000000 6.852645 3.492965 3.940852 2.192788 4.733140 3.495243 1.088864 2.121448 5.193470 3.762277 4.129541 5.001992 2.442179 2.620436 5.613860 4.867749 4.200929 4.057867 0.000000 8.042319 3.946891 3.493030 3.496691 5.442666 2.194570 2.121924 1.088588 6.338397 4.064325 3.819227 4.340277 4.207249 4.047582 5.943636 5.698960 2.454781 2.611640 2.480889 0.000000 2.435664 2.802166 4.157967 3.537924 2.186952 5.155205 4.792376 5.415669 1.105211 2.504370 4.760836 4.258802 3.166219 4.064720 2.555362 3.104991 6.150099 5.147045 5.438349 6.429872 0.000000 2.380039 2.818811 4.283513 2.811804 2.185665 5.297310 4.238671 5.198298 1.108961 3.050206 4.562127 4.740631 2.252597 2.974901 3.102940 2.545636 6.259713 5.612464 4.675447 6.216723 1.774929 0.000000 1.348624 4.403382 5.273793 5.363001 2.978967 6.666959 6.766168 7.269651 2.443536 4.552978 5.516353 5.010088 5.284446 5.434342 2.654057 3.322535 7.416669 6.807802 7.522859 8.347616 2.709460 3.357470 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22.61515 22.66025 22.67524 22.68289 22.74202 191.61577 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 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 -88.06744 -9.92225 -9.89998 -9.89441 -9.89250 -9.89211 -9.88941 -9.88878 -9.88866 -7.67167 -5.69507 -5.68951 -5.67994 -0.76686 -0.73639 -0.68451 -0.67119 -0.62057 -0.56478 -0.54292 -0.51895 -0.46362 -0.43860 -0.41730 -0.39698 -0.38964 -0.37608 -0.35706 -0.35204 -0.34344 -0.33231 -0.32199 -0.30077 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-0.00119 -0.05554 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|23 H 1S|2S 0.74099 1.22745 0.97628 1.00989 1.06495 0.86994 1.79601 1.79437 1.80792 0.21172 0.21122 0.21002 0.66513 0.65607 0.81612 0.53618 0.50579 0.89442 1.17432 0.81414 0.72232 0.55311 0.86285 0.85850 0.89450 0.00286 -0.00694 0.11098 1.17428 0.81421 0.72216 0.63482 0.86488 0.89214 0.90700 0.07200 0.18103 0.20808 1.17425 0.81419 0.72537 0.64021 0.88548 0.89002 0.90802 0.10274 0.13714 0.20766 1.17431 0.81415 0.72468 0.61659 0.86185 0.89169 0.90561 0.07653 0.12937 0.17139 1.17425 0.81421 0.72487 0.63526 0.88416 0.88596 0.91086 0.11426 0.11724 0.19517 1.17441 0.81414 0.75118 0.49937 0.89519 0.94000 0.77041 0.02013 0.11155 0.24097 1.17442 0.81417 0.75209 0.49203 0.93687 0.89852 0.76802 0.10889 0.00023 0.24391 1.17428 0.81420 0.71368 0.80601 0.80927 0.92887 0.92898 0.09841 0.24659 0.27006 0.51355 0.28113 0.51416 0.27171 0.51651 0.27940 0.51479 0.27597 0.50972 0.27608 0.51400 0.27811 0.51022 0.26630 0.51274 0.27678 0.51050 0.27797 0.52052 0.27134 0.52062 0.26969 0.51060 0.22726 0.50936 0.20520 0.51100 0.39872 -1.6068 0.9552 0.8052 2.0353 -74.6933 -60.5033 -65.0799 3.2177 2.5055 1.2392 -7.9345 6.2556 1.6789 3.2177 2.5055 1.2392 -164.5883 -8.2800 0.2986 -27.8789 23.1751 10.0791 -32.5650 0.2900 -0.3044 2.7745 -2800.5569 -387.3229 -136.5088 100.0690 13.1272 -2.5587 -0.5458 -4.4185 -2.3577 -462.7368 -478.5237 -94.0056 11.8952 1.7756 -10.1041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301439 0.000000 5.422171 1.550763 0.000000 4.874750 1.552083 2.536420 0.000000 2.878063 1.551302 2.551606 2.577761 0.000000 6.794281 2.563779 1.546462 3.027368 3.931525 0.000000 6.381418 2.557428 2.866618 1.519479 3.923082 2.530808 0.000000 7.127374 2.901382 2.537763 2.537492 4.401575 1.518483 1.359285 0.000000 1.900379 2.586223 3.942901 3.113775 1.537971 5.143487 4.583799 5.341605 0.000000 4.590450 1.112284 2.164894 2.168834 2.177449 2.745823 2.894773 3.101330 2.809285 0.000000 5.557885 2.176225 1.109244 2.753472 2.816802 2.180388 3.103794 2.905834 4.262632 3.079173 0.000000 5.430034 2.193759 1.107835 3.503424 2.733781 2.189059 3.932479 3.484222 4.172759 2.544091 1.781365 0.000000 4.663765 2.198269 3.492968 1.108593 2.922315 3.935659 2.151915 3.319642 2.880598 2.436907 3.815121 4.352483 0.000000 4.759693 2.188579 2.930533 1.112840 2.707034 3.638963 2.164212 3.182456 3.268411 3.078832 2.715692 3.886500 1.770298 0.000000 3.042464 2.178351 2.732812 3.523986 1.109707 4.152208 4.716624 4.943089 2.169279 2.518268 3.116404 2.446692 3.912213 3.734651 0.000000 3.032216 2.187726 2.803126 2.832178 1.108432 4.262446 4.156605 4.680032 2.169829 3.096163 2.613310 3.066422 3.331846 2.512603 1.778075 0.000000 7.608749 3.512688 2.189181 3.939561 4.733211 1.108611 3.322559 2.160021 6.063955 3.803142 2.439072 2.595467 4.923708 4.360437 4.858725 4.895970 0.000000 7.067927 2.954359 2.193062 3.632404 4.304086 1.111186 3.171235 2.159800 5.395930 2.706698 3.089338 2.448441 4.349118 4.433718 4.354960 4.856934 1.768872 0.000000 7.026449 3.547404 3.957266 2.243623 4.806926 3.523292 1.099217 2.127280 5.253258 3.822611 4.097508 5.030302 2.493218 2.673809 5.685850 4.984281 4.210254 4.108534 0.000000 8.212399 3.992424 3.532635 3.528674 5.500270 2.247269 2.128194 1.099151 6.408429 4.096135 3.834878 4.397106 4.202961 4.118898 6.019894 5.760560 2.510921 2.675086 2.441843 0.000000 2.476720 2.847362 4.258139 3.475355 2.197893 5.271144 4.795385 5.477390 1.103703 2.618739 4.816475 4.409158 3.068281 3.926486 2.550633 3.101281 6.271645 5.303090 5.450407 6.496984 0.000000 2.406153 2.896699 4.332970 2.832322 2.201035 5.402930 4.309149 5.298702 1.102547 3.230816 4.526017 4.799160 2.362303 2.830639 3.101636 2.525335 6.338671 5.770552 4.781305 6.317520 1.788700 0.000000 1.386872 4.439682 5.345971 5.394571 3.007937 6.739301 6.822771 7.340605 2.468022 4.579475 5.607756 5.075475 5.328040 5.435856 2.650007 3.351132 7.500235 6.867832 7.611331 8.429733 2.722005 3.361713 0.000000 3.8710796 0.5266175 0.4791413 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= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3741 NPrTT= 17996 LenC2= 3539 LenP2D= 12318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.03D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.543882995621 -710.600474418341 -0.056591422720 -710.752990394791 -0.152515976450 -710.754140004250 -0.001149609459 -710.756244444694 -0.002104440444 -710.756290837567 -0.000046392873 -710.756326607913 -0.000035770346 -710.756327536593 -0.000000928680 -710.756411040941 -0.000083504347 -710.756411106187 -0.000000065246 -710.756411103438 0.000000002749 -710.756411118495 -0.000000015057 -710.756411119644 -0.000000001149 -710.756411119764 -0.000000000121 -710.756411119767 -0.000000000003 -710.756411119772 -0.000000000004 -710.756411120 16 7.082773670907e+02 -2.695706392103e+03 7.644048597787e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.32165993e-01 3.75801064e-01 3.16806200e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.030319082 -0.018022117 -0.014034689 0.002675005 0.004572400 -0.003114872 -0.001331758 0.000844836 0.001600435 0.007411033 0.000417155 0.001885490 -0.010940966 0.002735020 0.000685350 -0.001615031 0.011044583 0.000211372 0.008600797 -0.016986824 -0.003960374 -0.013850633 0.011478077 0.003781042 -0.012375300 -0.005121592 0.006957206 -0.000398250 0.000486375 -0.003282177 0.000578213 -0.001735973 -0.001489646 0.001320909 0.001541504 0.001174844 -0.000673594 -0.001360313 -0.000138509 0.002324829 0.000658590 -0.000796404 0.001491759 0.000156111 0.002335297 0.000552513 -0.001923786 0.001183926 -0.001079506 -0.000032519 0.000791607 -0.000349910 0.001241003 0.000343654 -0.006386956 -0.005351385 -0.000624106 -0.006213090 -0.005407643 0.000724943 -0.000686222 0.001202473 -0.000497009 0.002961069 0.003964495 -0.001031760 -0.002333994 0.015599533 0.007294379 0.030319082 0.006867556 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -710.762581742552 -710.762594761134 -0.000013018582 -710.762594695180 0.000000065953 -710.762595026242 -0.000000331062 -710.762595036932 -0.000000010690 -710.762595037935 -0.000000001003 -710.762595037979 -0.000000000044 -710.762595038011 -0.000000000032 -710.762595038009 0.000000000003 -710.762595038 9 7.078911453694e+02 -2.680758056345e+03 7.571517408644e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 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 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|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|23 H 1S|2S 0.74103 1.22739 0.97705 1.00961 1.06948 0.88435 1.79445 1.79414 1.80758 0.21220 0.21149 0.21025 0.64110 0.64812 0.80900 0.54977 0.53558 0.90330 1.17434 0.81415 0.72280 0.55716 0.85479 0.85494 0.89859 0.00426 -0.00255 0.12056 1.17430 0.81423 0.72210 0.63953 0.85887 0.89129 0.90437 0.06803 0.18252 0.20101 1.17427 0.81421 0.72435 0.65362 0.87736 0.88650 0.90828 0.10349 0.13325 0.20512 1.17432 0.81418 0.72476 0.62036 0.85430 0.88588 0.91162 0.06212 0.12864 0.17656 1.17427 0.81423 0.72438 0.64582 0.87942 0.87915 0.91124 0.11147 0.12090 0.19212 1.17446 0.81417 0.75119 0.51759 0.88633 0.93022 0.76269 0.01964 0.10829 0.25009 1.17446 0.81420 0.75215 0.50914 0.92759 0.88963 0.76032 0.10612 -0.00160 0.25202 1.17436 0.81420 0.71399 0.81199 0.77755 0.91896 0.92900 0.10790 0.23279 0.27777 0.51539 0.27742 0.51290 0.27698 0.51490 0.28357 0.51369 0.27129 0.50906 0.28012 0.51310 0.28511 0.51072 0.27008 0.51206 0.27641 0.51015 0.27861 0.51572 0.28384 0.51586 0.28139 0.51110 0.23019 0.51276 0.20392 0.49419 0.41492 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S C C C C C C C C H H H H H H H H H H H H H H -0.025878 0.000944 -0.456242 -0.480459 -0.352724 -0.452997 -0.214664 -0.184019 -0.758515 0.207185 0.210122 0.201527 0.215025 0.210816 0.201796 0.219201 0.211525 0.211241 0.200440 0.202749 0.258713 0.283323 0.090892 0.00000 -6.76128331e-01 3.39870103e-01 3.18821773e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7185 0.8639 0.8104 2.0872 -75.1272 -60.5825 -65.3349 2.7659 2.5835 1.5308 -8.1124 6.4324 1.6800 2.7659 2.5835 1.5308 -173.1967 -8.5449 0.9753 -30.0444 20.4885 11.1077 -33.5877 0.1293 0.1312 3.9314 -2938.7406 -395.8737 -133.1225 95.7193 24.1341 -0.4875 2.2439 0.8600 -0.9444 -482.5638 -499.2671 -94.3765 17.4414 3.1336 -10.4944 0 -710.762595 3.119E-9 6.527E-5 -6.0313635,4.782323,1.2490405,2.0564095,1.9207905,1.1381046 C01 [X(C8H14S1)] -0.6761283 0.3398701 0.3188218 @ 0.000114853 0.000109724 -0.000018114 -0.000153700 0.000028935 0.000001370 0.000051217 0.000021185 0.000019002 -0.000106004 0.000018223 -0.000026131 0.000229366 -0.000114438 0.000054836 -0.000038344 -0.000082741 0.000003639 -0.000065242 0.000112932 0.000033803 0.000043759 -0.000142401 -0.000035571 -0.000177824 0.000173924 0.000026395 -0.000001329 0.000010741 0.000010801 0.000007551 0.000006212 -0.000016564 0.000005577 -0.000000008 -0.000008659 0.000061542 0.000008592 0.000028340 -0.000011484 -0.000053240 0.000013836 -0.000021602 0.000002048 -0.000036977 -0.000008139 0.000017738 -0.000041321 -0.000012963 0.000006220 0.000026920 0.000021586 0.000026221 0.000013503 0.000070026 -0.000043991 -0.000030639 -0.000002540 0.000051645 -0.000023056 0.000009046 -0.000041389 0.000027419 0.000027438 0.000007157 0.000006452 -0.000042792 -0.000123288 -0.000029284 128.1506 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000236020 EM64L-G09RevD.01 16-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.1506 0 1 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21964.inp" -scrdir="/scratch/" chk=000236020-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 000236020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000067 0.010762 0.003759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.051424e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 504.9525750970 126 284 126 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.301439 0.000000 5.422172 1.550763 0.000000 4.874750 1.552083 2.536419 0.000000 2.878063 1.551301 2.551606 2.577760 0.000000 6.794280 2.563780 1.546461 3.027368 3.931525 0.000000 6.381418 2.557429 2.866618 1.519479 3.923082 2.530808 0.000000 7.127374 2.901382 2.537763 2.537492 4.401575 1.518483 1.359284 0.000000 1.900379 2.586222 3.942901 3.113775 1.537971 5.143487 4.583800 5.341605 0.000000 4.590451 1.112285 2.164894 2.168834 2.177449 2.745823 2.894774 3.101330 2.809285 0.000000 5.557886 2.176225 1.109245 2.753473 2.816802 2.180388 3.103795 2.905834 4.262632 3.079173 0.000000 5.430033 2.193758 1.107835 3.503424 2.733781 2.189059 3.932479 3.484222 4.172759 2.544091 1.781364 0.000000 4.663765 2.198269 3.492968 1.108593 2.922314 3.935659 2.151915 3.319642 2.880597 2.436907 3.815121 4.352483 0.000000 4.759693 2.188580 2.930533 1.112840 2.707033 3.638963 2.164212 3.182456 3.268411 3.078833 2.715692 3.886500 1.770298 0.000000 3.042464 2.178351 2.732812 3.523986 1.109708 4.152207 4.716624 4.943089 2.169280 2.518268 3.116404 2.446692 3.912212 3.734651 0.000000 3.032216 2.187726 2.803127 2.832178 1.108432 4.262445 4.156606 4.680032 2.169829 3.096164 2.613310 3.066422 3.331845 2.512603 1.778075 0.000000 7.608749 3.512689 2.189181 3.939561 4.733211 1.108611 3.322560 2.160021 6.063955 3.803142 2.439072 2.595467 4.923708 4.360437 4.858725 4.895970 0.000000 7.067927 2.954360 2.193061 3.632405 4.304086 1.111186 3.171235 2.159800 5.395930 2.706698 3.089337 2.448441 4.349118 4.433718 4.354960 4.856935 1.768872 0.000000 7.026449 3.547404 3.957265 2.243624 4.806926 3.523292 1.099216 2.127279 5.253258 3.822612 4.097508 5.030302 2.493219 2.673809 5.685850 4.984281 4.210254 4.108534 0.000000 8.212399 3.992424 3.532634 3.528674 5.500269 2.247269 2.128193 1.099151 6.408428 4.096134 3.834878 4.397105 4.202961 4.118898 6.019894 5.760560 2.510921 2.675085 2.441842 0.000000 2.476720 2.847362 4.258139 3.475355 2.197893 5.271144 4.795386 5.477390 1.103704 2.618739 4.816475 4.409158 3.068281 3.926487 2.550634 3.101282 6.271645 5.303090 5.450408 6.496984 0.000000 2.406153 2.896699 4.332970 2.832322 2.201035 5.402930 4.309150 5.298702 1.102547 3.230817 4.526017 4.799159 2.362303 2.830640 3.101637 2.525335 6.338671 5.770553 4.781305 6.317520 1.788701 0.000000 1.386873 4.439681 5.345972 5.394570 3.007937 6.739301 6.822772 7.340605 2.468022 4.579475 5.607756 5.075474 5.328039 5.435856 2.650007 3.351132 7.500235 6.867831 7.611331 8.429733 2.722005 3.361714 0.000000 C8H14S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.1506 AuxInfo=1/0/N:8,7,6,4,3,5,9,2,1/CRV:1.3,2.3/rA:23SCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6s7;s1s5;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s9;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 3.8710794 0.5266175 0.4791413 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= 3741 NPrTT= 17996 LenC2= 3539 LenP2D= 12318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 2.03D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -710.560044010711 -710.611493876794 -0.051449866082 -710.758001485446 -0.146507608652 -710.759203005259 -0.001201519813 -710.762420662055 -0.003217656796 -710.762474235077 -0.000053573022 -710.762514922559 -0.000040687482 -710.762517202003 -0.000002279444 -710.762591981626 -0.000074779623 -710.762592075204 -0.000000093578 -710.762592073224 0.000000001980 -710.762592089783 -0.000000016560 -710.762592090801 -0.000000001018 -710.762592090929 -0.000000000128 -710.762592090935 -0.000000000006 -710.762592090935 0.000000000000 -710.762592091 16 7.078911516833e+02 -2.680758061061e+03 7.571517421899e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33082251. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 1.29D+02 5.30D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 2.22D+01 1.80D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 6.31D-02 3.37D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 1.31D-05 3.77D-04. 29 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 1.37D-09 3.80D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 5.62D-14 4.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 308 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.777 -2.365 96.196 5.129 -4.049 69.386 184.998 -13.859 171.131 14.529 -13.553 120.457 (Enter /mnt/data/applications/G09/g09/l716.exe) PT639.900S 2017-12-16T17:44:28.000+01:00 -88.07245 -9.92661 -9.90382 -9.89884 -9.89613 -9.89611 -9.89467 -9.89409 -9.89203 -7.67431 -5.69768 -5.69297 -5.68271 -0.76111 -0.72421 -0.67870 -0.66809 -0.61951 -0.56539 -0.54198 -0.51659 -0.46282 -0.43476 -0.41512 -0.39446 -0.38586 -0.37239 -0.35371 -0.34912 -0.34103 -0.33175 -0.32012 -0.30275 -0.29235 -0.27957 -0.26637 -0.26032 -0.20717 -0.19600 -0.01138 0.00542 0.02407 0.09120 0.09991 0.10234 0.11412 0.12432 0.12772 0.13756 0.15103 0.15606 0.15770 0.16226 0.17087 0.18298 0.19168 0.20173 0.20798 0.21729 0.23456 0.24644 0.26062 0.27938 0.29225 0.30244 0.31041 0.31950 0.33007 0.33541 0.34899 0.36190 0.36893 0.38149 0.40105 0.40712 0.43352 0.44437 0.45794 0.46660 0.48644 0.48952 0.51266 0.52425 0.55350 0.57716 0.58364 0.61434 0.65970 0.66619 0.71035 0.73998 0.75886 0.86675 0.89822 0.90021 0.91904 0.95800 0.98560 1.00279 1.02752 1.04183 1.05899 1.08576 1.12613 1.14175 1.15680 1.17361 1.19590 1.21004 1.27681 1.36680 1.40393 1.49194 5.12214 5.15656 5.15895 7.35022 22.40239 22.52058 22.58757 22.61153 22.65080 22.66861 22.67557 22.72367 191.57864 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S C C C C C C C C H H H H H H H H H H H H H H -0.025875 0.000939 -0.456213 -0.480426 -0.352721 -0.453008 -0.214676 -0.184014 -0.758528 0.207177 0.210114 0.201517 0.215020 0.210803 0.201798 0.219200 0.211527 0.211241 0.200445 0.202748 0.258714 0.283325 0.090891 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S C C C C C C C C 0.065016 0.208116 -0.044582 -0.054602 0.068277 -0.030239 -0.014231 0.018734 -0.216489 0.00000 6.73490152e-01 -3.50343481e-01 3.13048492e-01 1.27776836e+02 -2.36508137e+00 9.61958721e+01 5.12856971e+00 -4.04937647e+00 6.93864397e+01 -10.6118 -0.0028 0.0012 0.0022 8.8569 20.1637 63.0718 88.9078 105.0049 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.0390 88.8768 104.9201 151.9565 203.5255 205.6174 243.0949 335.2071 380.5788 421.3441 481.9939 497.4806 658.9294 676.9558 727.2561 739.3666 789.5073 833.5375 868.8730 905.4577 926.2856 943.8058 974.1388 991.5322 1037.5498 1065.8156 1075.0785 1088.4785 1103.2999 1138.4336 1146.9139 1191.2760 1224.2316 1249.7292 1255.0702 1280.7283 1291.5910 1303.6121 1329.6952 1333.1839 1344.0451 1355.6917 1381.5847 1448.6239 1455.7000 1459.8681 1463.2158 1473.1180 1676.4954 2425.4995 2935.8279 2949.8599 2952.7490 2966.0566 2971.7936 2999.8044 3005.2882 3022.8157 3027.3639 3035.4819 3090.5015 3099.8914 3123.2560 3.8356 1.9671 3.8150 2.2072 2.2450 1.2511 3.1564 3.2799 2.1522 1.8546 3.9250 4.2465 1.2671 3.1560 1.9358 1.3738 1.5079 1.3997 2.8050 1.8586 1.9458 2.2382 1.2095 1.6386 3.3796 1.9154 1.8705 2.3143 1.9501 1.1527 1.1681 1.2016 1.2389 1.2633 1.1830 1.2188 1.2289 1.2793 1.3586 1.5166 1.5037 1.7107 1.5447 1.0819 1.0944 1.0777 1.0928 1.0913 6.3769 1.0383 1.0676 1.0775 1.0641 1.0606 1.0631 1.0944 1.0933 1.0786 1.0827 1.1000 1.0837 1.1061 1.0993 0.0090 0.0092 0.0247 0.0300 0.0548 0.0312 0.1099 0.2171 0.1837 0.1940 0.5373 0.6192 0.3241 0.8521 0.6032 0.4425 0.5538 0.5730 1.2477 0.8978 0.9837 1.1747 0.6762 0.9492 2.1436 1.2820 1.2738 1.6155 1.3986 0.8802 0.9053 1.0047 1.0940 1.1625 1.0979 1.1779 1.2079 1.2809 1.4153 1.5882 1.6004 1.8525 1.7371 1.3377 1.3664 1.3532 1.3786 1.3953 10.5600 3.5989 5.4217 5.5242 5.4662 5.4976 5.5317 5.8026 5.8178 5.8068 5.8463 5.9716 6.0986 6.2621 6.3181 0.9712 2.1319 0.2644 0.0521 0.2539 21.7830 5.6361 1.5282 0.3375 1.8489 2.0710 0.4693 46.2304 11.9402 9.8336 4.0810 3.5504 7.8210 3.0110 5.5860 6.8772 3.6373 0.1939 1.9857 5.5304 1.0834 1.3469 1.4072 3.4183 5.1801 3.8268 5.3384 3.7060 2.0507 0.5748 4.3656 2.3338 3.2568 4.3549 1.6617 0.3765 3.8428 0.0204 3.3768 0.4811 14.4316 2.6087 14.5835 5.0817 30.6962 22.7884 14.0976 53.0087 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