Gaussian 09 GINC-KIMIK2024 CBGUSER 000142874 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 108.0963 0 1 AuxInfo=1/0/N:8,6,9,7,1,2,3,4,5/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:25CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s1;s1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18758.inp" -scrdir="/scratch/" chk=000142874.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000142874 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 2 3 10 11 4 12 13 5 14 15 6 8 7 9 16 17 18 19 20 21 22 23 24 25 1.5353 1.5354 1.097 1.0975 1.5112 1.0969 1.098 1.5111 1.0977 1.0974 1.5018 1.3421 1.5018 1.3422 1.0955 1.0948 1.0942 1.0952 1.0949 1.0942 1.0849 1.0849 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 10 1 1 1 4 4 12 1 1 1 5 5 14 2 2 6 3 3 7 4 4 4 16 16 17 5 5 5 19 19 20 4 4 22 5 5 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 8 8 7 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 23 24 25 25 115.3343 109.8661 108.0934 108.5852 109.0784 105.4236 114.897 109.4867 108.0651 110.7297 107.7345 105.4506 114.8748 108.4969 108.9082 108.2764 110.3587 105.4921 117.231 121.517 121.2225 117.2074 121.5315 121.23 111.9986 110.3299 110.7895 107.4384 107.4657 108.6787 112.0547 110.2918 110.7102 107.5125 107.5314 108.6029 121.3893 121.4088 117.2018 121.3996 121.4038 117.1965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 12 12 13 13 1 1 14 14 15 15 2 2 2 8 8 8 2 2 6 6 3 3 3 9 9 9 3 3 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 9 4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 6 8 6 8 6 8 7 9 7 9 7 9 16 17 18 16 17 18 22 23 22 23 19 20 21 19 20 21 24 25 24 25 62.4225 -62.8993 -177.2718 -60.6706 174.0076 59.635 -175.2243 59.4539 -54.9187 56.9847 178.2906 -67.3594 -179.2454 -57.9396 56.4105 -64.8402 56.4657 170.8158 57.8763 -124.075 -177.4519 0.5968 -62.6113 115.4373 63.0475 -118.9563 -58.3786 119.6176 -173.3768 4.6194 172.2323 52.6043 -67.7925 -5.8225 -125.4504 114.1528 1.0046 -179.1111 178.9756 -1.1401 174.0057 54.2731 -65.9523 -3.997 -123.7296 116.045 1.0434 -179.0741 178.9593 -1.1581 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 126 150 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 25 25 25 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= 18382 LenC2= 3645 LenP2D= 12939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.06D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00303 0.00370 0.00631 0.00751 0.00771 0.01272 0.01510 0.02770 0.02856 0.02857 0.02989 0.03410 0.03953 0.04113 0.04698 0.05269 0.05462 0.07060 0.07099 0.07116 0.07244 0.08522 0.09397 0.09588 0.12353 0.13003 0.13608 0.15813 0.15973 0.16000 0.16000 0.16000 0.16000 0.16001 0.16028 0.16049 0.16231 0.21807 0.22195 0.23018 0.24847 0.25061 0.25278 0.25550 0.28639 0.29268 0.31104 0.31413 0.32205 0.32767 0.33915 0.33933 0.33985 0.34009 0.34074 0.34117 0.34192 0.34217 0.34268 0.34316 0.34415 0.35197 0.35402 0.35409 0.35427 0.38502 0.56762 0.61574 RFO step: Lambda=-8.60128545D-07. 1 2 3 0.00213197 0.00000413 0.00000000 0.00000389 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.93997 2.94125 2.09293 2.09299 2.88339 2.08999 2.09883 2.88354 2.09826 2.09019 2.87244 2.57115 2.87256 2.57120 2.08497 2.09358 2.09296 2.08510 2.09364 2.09325 2.07201 2.07278 2.07201 2.07286 1.98152 1.91617 1.89733 1.89891 1.91653 1.84874 1.99666 1.90175 1.88442 1.91208 1.89637 1.86818 1.99325 1.88688 1.90003 1.89751 1.91264 1.86948 2.03567 2.12400 2.12339 2.03459 2.12498 2.12353 1.94780 1.93498 1.94480 1.89037 1.88159 1.86093 1.94835 1.93361 1.94654 1.88950 1.88147 1.86093 2.11901 2.12535 2.03882 2.11888 2.12496 2.03934 1.15520 -0.99136 -3.01460 -0.97448 -3.12104 1.13891 -2.98945 1.14717 -0.87606 1.18815 -2.98063 -0.95544 -2.95580 -0.84139 1.18380 -0.93974 1.17467 -3.08333 1.08652 -2.07182 -3.05570 0.06915 -1.02026 2.10458 1.14361 -2.01223 -0.96490 2.16244 -3.00285 0.12449 3.04081 0.93188 -1.13787 -0.08404 -2.19297 2.02047 0.01960 -3.11803 -3.13958 0.00597 3.06947 0.96221 -1.10776 -0.05789 -2.16515 2.04806 0.01379 -3.12571 3.14041 0.00091 -0.00006 -0.00013 0.00010 0.00005 -0.00006 0.00004 0.00011 -0.00008 0.00017 0.00001 0.00009 -0.00009 0.00004 -0.00007 0.00008 0.00004 0.00003 0.00006 0.00006 0.00001 0.00003 0.00003 0.00003 0.00004 0.00033 -0.00013 -0.00006 -0.00009 -0.00014 0.00008 -0.00004 0.00009 -0.00008 -0.00003 0.00006 0.00001 0.00004 -0.00011 0.00004 0.00005 -0.00004 0.00001 -0.00010 0.00008 0.00002 -0.00016 0.00011 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00003 0.00001 0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00006 -0.00005 0.00000 0.00001 0.00002 0.00003 -0.00004 -0.00004 0.00003 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00003 0.00004 0.00002 0.00003 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00008 0.00001 0.00008 -0.00014 -0.00005 0.00004 -0.00013 -0.00004 -0.00001 -0.00008 -0.00013 -0.00011 -0.00014 0.00004 -0.00004 -0.00003 0.00003 -0.00005 -0.00010 -0.00007 0.00000 -0.00009 -0.00001 0.00094 -0.00045 0.00000 -0.00044 -0.00007 -0.00005 -0.00003 0.00044 -0.00041 0.00041 -0.00017 -0.00027 0.00017 -0.00048 0.00045 -0.00031 0.00054 -0.00043 -0.00027 0.00025 0.00002 -0.00016 0.00019 -0.00004 0.00007 -0.00001 -0.00008 -0.00016 -0.00006 0.00023 0.00005 -0.00008 -0.00004 -0.00014 -0.00001 0.00023 -0.00001 -0.00006 0.00007 0.00003 -0.00006 0.00004 0.00023 -0.00061 -0.00031 0.00048 -0.00037 -0.00006 0.00078 -0.00006 0.00024 -0.00040 -0.00103 -0.00157 -0.00066 -0.00129 -0.00183 -0.00100 -0.00163 -0.00217 -0.00112 -0.00116 -0.00026 -0.00029 -0.00045 -0.00048 -0.00006 -0.00053 0.00067 0.00019 0.00106 0.00059 0.00010 0.00025 0.00001 0.00013 0.00028 0.00004 0.00001 0.00018 -0.00003 0.00014 0.00011 0.00030 0.00010 0.00058 0.00077 0.00057 0.00043 0.00028 -0.00007 -0.00022 -0.00006 -0.00026 0.00022 0.00003 -0.00015 0.00011 0.00018 -0.00018 0.00041 -0.00002 0.00033 0.00002 0.00020 0.00008 0.00011 0.00007 0.00007 0.00009 0.00013 0.00007 0.00011 0.00004 0.00012 0.00009 0.00064 -0.00023 -0.00003 -0.00004 -0.00054 0.00016 -0.00027 0.00028 -0.00051 -0.00015 0.00027 0.00044 -0.00011 -0.00051 -0.00008 0.00056 -0.00030 0.00048 -0.00025 0.00016 0.00011 -0.00051 0.00026 0.00027 0.00005 -0.00014 0.00024 -0.00005 -0.00005 -0.00005 0.00006 -0.00007 0.00012 -0.00010 0.00011 -0.00014 -0.00003 -0.00005 0.00009 -0.00010 0.00000 0.00009 -0.00002 0.00016 -0.00023 -0.00025 -0.00007 -0.00046 -0.00030 -0.00012 -0.00051 -0.00011 0.00017 0.00042 0.00000 0.00028 0.00053 -0.00013 0.00015 0.00040 0.00083 0.00203 0.00088 0.00208 0.00148 0.00267 0.00172 0.00265 0.00203 0.00296 0.00131 0.00224 0.00187 0.00200 0.00200 0.00067 0.00080 0.00080 -0.00076 -0.00164 0.00049 -0.00038 0.00465 0.00478 0.00492 0.00372 0.00385 0.00399 -0.00187 -0.00094 -0.00089 0.00003 -0.00009 -0.00034 0.00023 0.00012 -0.00029 0.00006 0.00022 -0.00031 0.00037 -0.00003 0.00025 -0.00010 0.00009 -0.00006 0.00015 0.00003 0.00004 0.00012 0.00009 -0.00003 0.00004 0.00004 0.00003 0.00007 0.00159 -0.00068 -0.00003 -0.00048 -0.00061 0.00011 -0.00031 0.00072 -0.00092 0.00025 0.00009 0.00017 0.00006 -0.00099 0.00037 0.00026 0.00024 0.00004 -0.00053 0.00040 0.00014 -0.00067 0.00045 0.00023 0.00011 -0.00015 0.00016 -0.00021 -0.00011 0.00019 0.00011 -0.00015 0.00008 -0.00024 0.00010 0.00009 -0.00004 -0.00011 0.00016 -0.00007 -0.00006 0.00013 0.00021 -0.00045 -0.00054 0.00023 -0.00044 -0.00052 0.00048 -0.00018 -0.00026 -0.00051 -0.00086 -0.00115 -0.00066 -0.00101 -0.00129 -0.00113 -0.00148 -0.00176 -0.00029 0.00087 0.00063 0.00179 0.00103 0.00219 0.00166 0.00212 0.00270 0.00316 0.00237 0.00282 0.00197 0.00225 0.00201 0.00080 0.00109 0.00085 -0.00075 -0.00146 0.00047 -0.00025 0.00476 0.00508 0.00502 0.00430 0.00463 0.00456 -0.00144 -0.00067 -0.00097 -0.00019 2.93988 2.94091 2.09316 2.09311 2.88311 2.09005 2.09905 2.88322 2.09862 2.09016 2.87268 2.57105 2.87265 2.57114 2.08512 2.09361 2.09300 2.08522 2.09373 2.09322 2.07205 2.07282 2.07204 2.07293 1.98311 1.91548 1.89730 1.89844 1.91592 1.84886 1.99636 1.90247 1.88350 1.91234 1.89646 1.86835 1.99332 1.88589 1.90040 1.89777 1.91288 1.86952 2.03514 2.12440 2.12353 2.03392 2.12542 2.12375 1.94791 1.93483 1.94496 1.89016 1.88148 1.86112 1.94846 1.93346 1.94662 1.88926 1.88157 1.86102 2.11896 2.12523 2.03898 2.11881 2.12490 2.03947 1.15541 -0.99182 -3.01513 -0.97425 -3.12148 1.13839 -2.98897 1.14699 -0.87633 1.18764 -2.98149 -0.95659 -2.95646 -0.84240 1.18250 -0.94087 1.17319 -3.08509 1.08623 -2.07094 -3.05507 0.07094 -1.01923 2.10677 1.14527 -2.01012 -0.96220 2.16560 -3.00049 0.12731 3.04278 0.93414 -1.13585 -0.08324 -2.19188 2.02132 0.01886 -3.11950 -3.13911 0.00572 3.07423 0.96730 -1.10275 -0.05359 -2.16052 2.05262 0.01235 -3.12638 3.13944 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000335 0.000061 0.009323 0.002132 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.262534e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 2 3 10 11 4 12 13 5 14 15 6 8 7 9 16 17 18 19 20 21 22 23 24 25 1.5558 1.5564 1.1075 1.1076 1.5258 1.106 1.1107 1.5259 1.1103 1.1061 1.52 1.3606 1.5201 1.3606 1.1033 1.1079 1.1075 1.1034 1.1079 1.1077 1.0965 1.0969 1.0965 1.0969 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 10 1 1 1 4 4 12 1 1 1 5 5 14 2 2 6 3 3 7 4 4 4 16 16 17 5 5 5 19 19 20 4 4 22 5 5 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 3 10 11 10 11 11 4 12 13 12 13 13 5 14 15 14 15 15 6 8 8 7 9 9 16 17 18 17 18 18 19 20 21 20 21 21 22 23 23 24 25 25 113.5329 109.7883 108.7088 108.7996 109.809 105.9252 114.4003 108.9622 107.9695 109.5543 108.6539 107.0389 114.2051 108.1104 108.8638 108.7195 109.586 107.1132 116.6353 121.6961 121.6614 116.5736 121.7522 121.669 111.6007 110.8664 111.4288 108.31 107.8069 106.6236 111.6322 110.7875 111.5286 108.2605 107.8004 106.6237 121.4102 121.7734 116.816 121.403 121.751 116.8458 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 3 3 3 10 10 10 11 11 11 2 2 2 10 10 10 11 11 11 1 1 12 12 13 13 1 1 14 14 15 15 2 2 2 8 8 8 2 2 6 6 3 3 3 9 9 9 3 3 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 6 6 6 6 6 6 8 8 8 8 7 7 7 7 7 7 9 9 9 4 12 13 4 12 13 4 12 13 5 14 15 5 14 15 5 14 15 6 8 6 8 6 8 7 9 7 9 7 9 16 17 18 16 17 18 22 23 22 23 19 20 21 19 20 21 24 25 24 66.188 -56.8009 -172.7237 -55.8335 -178.8224 65.2548 -171.2829 65.7282 -50.1946 68.0762 -170.7773 -54.7426 -169.3547 -48.2082 67.8265 -53.8431 67.3034 -176.6619 62.2532 -118.7064 -175.0785 3.9619 -58.4566 120.5838 65.5238 -115.2925 -55.285 123.8988 -172.0509 7.1328 174.2256 53.3929 -65.195 -4.8151 -125.6478 115.7642 1.1232 -178.6502 -179.8846 0.342 175.8676 55.1307 -63.4702 -3.3168 -124.0537 117.3453 0.7898 -179.0899 179.9321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 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0.46611 -0.01483 0.22545 -0.07010 -0.10798 0.17125 -0.25324 -0.52366 0.35947 -0.12458 -0.44134 -0.02980 -0.10461 0.03359 -0.44548 0.07679 0.22943 -1.10678 0.43485 1.16562 0.92422 -0.41103 0.49335 0.04380 0.47532 -0.03873 -0.46831 0.97320 0.05089 0.66077 -0.30398 -1.12542 -0.04813 0.03369 0.12602 -0.94442 -0.40236 0.08618 0.26751 -0.36062 0.11947 -0.84889 -0.63039 -0.38989 0.00949 1.88244 -2.10542 0.51970 -1.08294 0.77525 -0.40787 -0.17179 0.67485 -0.60652 0.86335 -0.02626 -0.14249 0.64242 -0.02743 0.45020 -0.00289 0.55528 -0.26825 -0.43336 0.16583 1.02851 1.30540 2.44443 -0.45102 -2.25258 1.13848 -0.55504 1.13084 -0.05777 -0.03907 0.08036 -0.00391 -0.02557 -0.03928 0.08388 -0.01818 0.04797 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 24 H 1S 2S 25 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|24 H 1S|2S|25 H 1S|2S 1.17427 0.81425 0.72507 0.62230 0.88802 0.88832 0.89253 0.14290 0.16357 0.12485 1.17424 0.81416 0.72467 0.66812 0.89128 0.90705 0.89140 0.14084 0.17193 0.15650 1.17424 0.81416 0.72464 0.66716 0.89125 0.90604 0.89231 0.14120 0.16892 0.15589 1.17447 0.81408 0.76409 0.31239 0.82339 0.93081 0.80151 -0.06241 -0.12111 -0.02106 1.17447 0.81407 0.76386 0.31476 0.82291 0.93041 0.80256 -0.06009 -0.11708 -0.02173 1.17417 0.81429 0.72575 0.72495 0.90687 0.92908 0.91178 0.19474 0.25225 0.20041 1.17417 0.81429 0.72593 0.72286 0.90498 0.93109 0.91144 0.19112 0.25596 0.19915 1.17439 0.81420 0.74877 0.60941 0.87016 0.92815 0.84387 0.31660 0.13383 0.32522 1.17439 0.81419 0.74919 0.60736 0.86885 0.92824 0.84429 0.31346 0.13463 0.32638 0.52004 0.26286 0.51994 0.26797 0.51713 0.25703 0.51648 0.28398 0.51669 0.28446 0.51743 0.26015 0.51393 0.25570 0.51336 0.26383 0.51416 0.25776 0.51400 0.25580 0.51326 0.26353 0.51420 0.25786 0.51848 0.25308 0.51969 0.25720 0.51838 0.25201 0.51970 0.25665 -0.0294 -1.1775 -0.0238 1.1781 -57.2440 -56.6175 -58.1081 -0.0579 3.3541 -0.0728 0.0792 0.7057 -0.7849 -0.0579 3.3541 -0.0728 -0.2202 5.6469 -0.0494 -0.1900 -1.8040 0.2766 0.2080 -1.1594 -0.1384 5.8841 -1397.8713 -476.7707 -254.5005 0.9187 11.3869 -0.3347 -0.2894 -14.6426 0.4186 -300.6361 -290.8889 -120.7739 0.0912 -3.8619 0.1948 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,6,9,7,1,2,3,4,5/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:25CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s1;s1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555767 0.000000 1.556443 2.603188 0.000000 2.590340 1.525826 3.201306 0.000000 2.588125 3.216722 1.525901 3.992447 0.000000 3.191134 2.591942 3.934374 1.520029 5.079710 0.000000 3.217606 4.009732 2.591200 5.129052 1.520095 6.180542 0.000000 3.638290 2.522085 3.825630 1.360594 4.264181 2.516512 5.546281 0.000000 3.612773 3.791803 2.522859 4.221640 1.360619 5.467045 2.516686 4.045719 0.000000 1.107530 2.194015 2.181779 2.819459 3.514362 2.845334 4.136717 4.041748 4.535334 0.000000 1.107563 2.180025 2.194901 3.517316 2.802111 4.133069 2.863816 4.545882 3.996344 1.768181 0.000000 2.182158 1.105975 2.816051 2.163552 2.860645 3.520954 3.581755 2.614526 3.213548 3.099063 2.539129 0.000000 2.172585 1.110653 3.534554 2.155407 4.147293 2.832662 4.680479 3.228947 4.805711 2.539421 2.424184 1.782301 0.000000 2.174812 3.533326 1.110350 4.124983 2.156098 4.584471 2.809084 4.835477 3.248488 2.416417 2.556432 3.851426 4.334349 0.000000 2.181546 2.798910 1.106079 2.824139 2.164102 3.476609 3.518489 3.239523 2.618795 2.554160 3.098433 3.088063 3.832775 1.782994 0.000000 4.214908 3.536952 4.753909 2.182336 5.848434 1.103321 7.066616 2.645270 6.044703 3.881968 5.199563 4.334113 3.809503 5.402875 4.100980 0.000000 3.498280 2.828626 4.572851 2.176586 5.705109 1.107876 6.622124 3.274282 6.221182 3.053216 4.233896 3.815911 2.618579 5.177883 4.325123 1.792407 0.000000 2.944505 2.923810 3.531945 2.183408 4.886534 1.107548 5.962924 3.225763 5.427548 2.318065 3.915518 3.923882 3.282613 3.947904 3.074917 1.786439 1.776546 0.000000 4.225633 4.805795 3.537788 5.881180 2.182839 7.057045 1.103388 6.106566 2.645263 5.196042 3.876889 4.178017 5.475165 3.802495 4.333567 7.891812 7.525643 6.919331 0.000000 3.565902 4.672699 2.838612 5.759821 2.175673 6.621795 1.107908 6.296420 3.265218 4.272300 3.151353 4.447007 5.310844 2.602797 3.806390 7.528306 7.058310 6.228392 1.791928 0.000000 2.961265 3.643264 2.911331 4.980580 2.184832 6.010398 1.107701 5.551508 3.236277 3.896791 2.301567 3.228764 4.082118 3.224981 3.925814 6.977561 6.275195 5.879966 1.786544 1.776694 0.000000 3.889627 2.757728 3.906433 2.146725 3.932649 3.524673 5.154374 1.096463 3.474533 4.541578 4.653553 2.383751 3.521115 4.988405 3.454926 3.740159 4.204061 4.168399 5.540826 6.026747 5.199736 0.000000 4.563436 3.533027 4.657427 2.150814 5.173343 2.759784 6.532683 1.096866 4.837717 4.806442 5.535229 3.709782 4.157951 5.589120 3.893888 2.424024 3.576561 3.490242 7.079264 7.238594 6.605380 1.868278 0.000000 3.849663 3.828425 2.758788 3.841417 2.146672 5.034466 3.524774 3.423375 1.096461 4.639784 4.485747 3.376304 4.910016 3.551898 2.391098 5.439626 5.911221 5.042399 3.740324 4.196000 4.177609 2.915291 4.043500 0.000000 4.539966 4.633334 3.533560 5.141570 2.150644 6.467605 2.759627 4.841741 1.096911 5.523222 4.758445 3.877697 5.570237 4.174900 3.713322 7.028709 7.184165 6.492082 2.422996 3.562865 3.505212 4.092205 5.619048 1.868613 0.000000 2.7109956 0.8808318 0.7605274 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 18382 LenC2= 3627 LenP2D= 12818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.29D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.727733593871 -351.824824571848 -0.097090977978 -352.005177077070 -0.180352505221 -352.005368069399 -0.000190992329 -352.005839956703 -0.000471887304 -352.005869099904 -0.000029143201 -352.005880668533 -0.000011568628 -352.005970230375 -0.000089561842 -352.005970849411 -0.000000619036 -352.005970841101 0.000000008310 -352.005970873488 -0.000000032387 -352.005970874566 -0.000000001078 -352.005970874898 -0.000000000332 -352.005970874903 -0.000000000004 -352.005970874904 -0.000000000001 -352.005970875 15 3.504603704707e+02 -1.717585265300e+03 5.641938787524e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29228091. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15763700e-02 -4.63274336e-01 -9.38237213e-03 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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002247389 -0.005759924 -0.002183475 0.001524278 0.000265149 -0.001104783 0.001307869 0.002329711 0.002988049 -0.002054365 -0.005522801 -0.001025355 0.000672313 -0.006367143 0.001556343 0.002003609 0.001607294 0.001332412 -0.001500343 0.001534636 -0.001486398 -0.000053087 0.011789672 -0.002210648 0.000803346 0.011534662 0.002658526 0.004053960 -0.004105213 0.004097040 -0.003647377 -0.004610563 -0.004519978 -0.003184432 0.005752246 -0.001712510 0.003971262 -0.007139018 -0.004610486 -0.004090363 -0.007234489 0.003605677 0.002765238 0.005761401 0.002787659 0.002888521 0.004378433 0.001709916 0.003119614 -0.008225519 -0.001631738 -0.002133197 -0.006128611 0.006370027 -0.002714439 0.004583774 -0.001690876 -0.003665485 -0.007866597 0.001569847 0.001699091 -0.006210494 -0.006607110 -0.005267880 0.004287289 -0.003760210 0.005507195 0.005594635 0.002784215 0.005276903 0.003806210 0.003895658 -0.005034840 0.005945259 -0.002811804 0.011789672 0.004404051 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -352.009829096313 -352.010139413003 -0.000310316690 -352.010139189858 0.000000223145 -352.010140229435 -0.000001039577 -352.010400999738 -0.000260770303 -352.010401045201 -0.000000045463 -352.010401207321 -0.000000162119 -352.010401312093 -0.000000104773 -352.010401318489 -0.000000006396 -352.010401318592 -0.000000000103 -352.010401318598 -0.000000000006 -352.010401318601 -0.000000000003 -352.010401319 12 3.499682859821e+02 -1.701881814571e+03 5.566286930119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29225744. IVT= 64716 IEndB= 64716 NGot= 939524096 MDV= 911308125 LenX= 911308125 LenY= 911292800 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= 7503 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 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 -9.905968 -9.905764 -9.893533 -9.889579 -9.889559 -9.885839 -9.885727 -9.876517 -9.876294 -0.741535 -0.719288 -0.670254 -0.615192 -0.611959 -0.601161 -0.533524 -0.468724 -0.451950 -0.411250 -0.405987 -0.396353 -0.390371 -0.371131 -0.366968 -0.351795 -0.336273 -0.320301 -0.318491 -0.313049 -0.299531 -0.291890 -0.277303 -0.272528 -0.211004 -0.203570 -0.012827 -0.010325 0.085812 0.101634 0.107164 0.110005 0.119552 0.124309 0.129213 0.135970 0.146855 0.156586 0.158138 0.167383 0.173134 0.177555 0.178583 0.191759 0.198729 0.202683 0.205289 0.232840 0.238125 0.246760 0.258855 0.265008 0.278368 0.286713 0.289593 0.311724 0.317428 0.333117 0.336388 0.355946 0.370972 0.380260 0.390152 0.396734 0.410747 0.423465 0.452752 0.465983 0.479386 0.483774 0.512010 0.523024 0.540870 0.561953 0.593319 0.594832 0.665671 0.672137 0.686508 0.691599 0.828119 0.874625 0.906724 0.927007 0.941691 0.956428 1.003504 1.024160 1.055595 1.076089 1.086606 1.095522 1.127357 1.131229 1.156454 1.168879 1.195973 1.211746 1.217764 1.246295 1.261568 1.302324 1.385482 1.393732 22.395089 22.414163 22.580206 22.627497 22.628803 22.675696 22.682066 22.705647 22.713617 15.958075 15.958079 15.958707 15.957194 15.957431 15.956282 15.956301 15.956021 15.956006 1.373566 1.471410 1.454243 1.383480 1.398993 1.452230 1.378249 1.272719 1.316748 0.993573 0.917841 1.020713 0.999135 1.110779 0.961433 0.996496 1.104637 1.192244 1.126321 1.196071 1.194897 1.255907 1.288020 1.240294 1.115357 1.154692 1.331967 1.325232 1.086096 1.031186 1.023998 1.048441 0.978173 0.962289 0.958405 0.938136 1.138317 1.031067 1.206117 1.217797 0.884853 1.250488 1.177599 1.035526 1.241402 0.989552 1.269765 1.010534 0.970106 1.365044 1.353817 1.275846 1.396429 1.317360 1.146529 1.344643 1.150584 1.313302 1.453764 1.624442 2.323079 1.974406 1.366449 1.666314 2.075258 2.217813 1.998996 1.910281 2.135980 2.181116 2.070036 1.858391 1.775002 1.913276 3.019679 3.046908 1.871787 2.025158 1.788997 2.054664 2.592979 3.022107 2.866834 3.155420 3.076499 3.192620 3.057025 2.979800 2.582650 2.571362 2.600011 2.609081 2.604934 2.606907 2.617055 2.842941 2.656300 2.717421 2.639510 2.656542 2.545246 2.674403 2.789916 2.707433 57.407969 57.403709 57.405468 57.390763 57.390250 57.400331 57.381216 57.393534 57.396113 3.499682859821D+02 PT591.400S 2017-07-17T16:52:14.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.436084 -0.540202 -0.535817 0.583831 0.575857 -0.834282 -0.831001 -0.764595 -0.760990 0.217101 0.212089 0.225841 0.199547 0.198848 0.222421 0.230367 0.222805 0.228080 0.230206 0.223209 0.227946 0.228444 0.223110 0.229611 0.223656 0.00000 -9.88584 -9.88573 -9.87652 -9.87629 -0.74154 -0.71929 -0.67025 -0.61519 -0.61196 -0.60116 -0.53352 -0.46872 -0.45195 -0.41125 -0.40599 -0.39635 -0.39037 -0.37113 -0.36697 -0.35180 -0.33627 -0.32030 -0.31849 -0.31305 -0.29953 -0.29189 -0.27730 -0.27253 -0.21100 -0.20357 -0.01283 -0.01032 0.08581 0.10163 0.10716 0.11000 0.11955 0.12431 0.12921 0.13597 0.14686 0.15659 0.15814 0.16738 0.17313 0.17756 0.17858 0.19176 0.19873 0.20268 0.20529 0.23284 0.23812 0.24676 0.25885 0.26501 0.27837 0.28671 0.28959 0.31172 0.31743 0.33312 0.33639 0.35595 0.37097 0.38026 0.39015 0.39673 0.41075 0.42346 0.45275 0.46598 0.47939 0.48377 0.51201 0.52302 0.54087 0.56195 0.59332 0.59483 0.66567 0.67214 0.68651 0.69160 0.82812 0.87462 0.90672 0.92701 0.94169 0.95643 1.00350 1.02416 1.05560 1.07609 1.08661 1.09552 1.12736 1.13123 1.15645 1.16888 1.19597 1.21175 1.21776 1.24629 1.26157 1.30232 1.38548 1.39373 22.39509 22.41416 22.58021 22.62750 22.62880 22.67570 22.68207 22.70565 22.71362 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 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 -9.90597 -9.90576 -9.89353 -9.88958 -9.88956 -9.88584 -9.88573 -9.87652 -9.87629 -0.74154 -0.71929 -0.67025 -0.61519 -0.61196 -0.60116 -0.53352 -0.46872 -0.45195 -0.41125 -0.40599 -0.39635 -0.39037 -0.37113 -0.36697 -0.35180 -0.33627 -0.32030 -0.31849 -0.31305 -0.29953 -0.29189 -0.27730 -0.27253 -0.21100 -0.20357 -0.01283 -0.01032 0.08581 0.10163 0.10716 0.11000 0.11955 0.12431 0.12921 0.13597 0.14686 0.15659 0.15814 0.16738 0.17313 0.17756 0.17858 0.19176 0.19873 0.20268 0.20529 0.23284 0.23812 0.24676 0.25885 0.26501 0.27837 0.28671 0.28959 0.31172 0.31743 0.33312 0.33639 0.35595 0.37097 0.38026 0.39015 0.39673 0.41075 0.42346 0.45275 0.46598 0.47939 0.48377 0.51201 0.52302 0.54087 0.56195 0.59332 0.59483 0.66567 0.67214 0.68651 0.69160 0.82812 0.87462 0.90672 0.92701 0.94169 0.95643 1.00350 1.02416 1.05560 1.07609 1.08661 1.09552 1.12736 1.13123 1.15645 1.16888 1.19597 1.21175 1.21776 1.24629 1.26157 1.30232 1.38548 1.39373 22.39509 22.41416 22.58021 22.62750 22.62880 22.67570 22.68207 22.70565 22.71362 -0.00031 -0.00034 0.60043 -0.00460 -0.00662 0.00024 0.00022 0.00007 0.00007 -0.05575 -0.00028 -0.07599 -0.00078 -0.01392 -0.00001 -0.07533 0.00028 -0.02186 0.00013 -0.01109 -0.00041 0.00335 0.00652 -0.00025 -0.01486 -0.00060 -0.00004 -0.00298 -0.00012 0.00035 0.00280 -0.00644 0.00056 -0.01506 -0.00040 -0.02515 -0.00131 -0.04291 -0.00155 0.00339 0.03043 0.02303 0.04789 0.00324 0.00145 0.00091 0.00075 -0.00471 -0.00126 -0.00052 -0.00639 0.00250 -0.02446 -0.00285 0.00684 -0.00006 0.00014 -0.00132 -0.00006 0.00527 -0.00043 -0.01672 -0.00373 0.00000 0.00168 0.00093 0.00278 -0.01827 0.00104 0.00088 0.00987 -0.03883 0.00111 0.03010 0.06151 0.00108 0.00025 -0.00716 0.00101 0.02885 0.00025 -0.00195 -0.01946 0.00433 -0.00813 0.00064 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-0.61360 0.42277 0.78904 -1.01950 2.32346 -0.93595 2.06168 1.21554 -0.13773 1.16490 -0.04259 -0.05619 0.06490 -0.01793 -0.04096 -0.05000 0.06319 -0.03016 0.05320 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 24 H 1S 2S 25 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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|24 H 1S|2S|25 H 1S|2S 1.17433 0.81425 0.72454 0.63565 0.87821 0.87898 0.88597 0.14358 0.16393 0.13060 1.17429 0.81418 0.72316 0.68085 0.87962 0.90494 0.88309 0.12718 0.18601 0.15125 1.17428 0.81418 0.72295 0.68331 0.88144 0.90357 0.88279 0.12557 0.18310 0.15075 1.17452 0.81411 0.76366 0.33844 0.82362 0.92267 0.78466 -0.07029 -0.12131 0.01356 1.17452 0.81411 0.76359 0.33866 0.82886 0.92299 0.77916 -0.08757 -0.11815 0.02957 1.17422 0.81432 0.72406 0.73502 0.89913 0.91730 0.90823 0.19528 0.24394 0.20967 1.17422 0.81432 0.72418 0.73374 0.89614 0.91924 0.90895 0.18980 0.24810 0.20998 1.17442 0.81424 0.74792 0.62046 0.87247 0.92137 0.82700 0.31291 0.12859 0.32589 1.17442 0.81423 0.74790 0.62086 0.87811 0.92132 0.82131 0.31209 0.12772 0.32647 0.51571 0.27520 0.51556 0.27694 0.51260 0.25972 0.51139 0.29223 0.51166 0.29462 0.51256 0.26028 0.51065 0.26131 0.50827 0.27091 0.50892 0.26532 0.51064 0.26129 0.50822 0.27088 0.50895 0.26673 0.51339 0.26230 0.51397 0.26763 0.51331 0.26109 0.51396 0.26836 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.430041 -0.524556 -0.521933 0.556367 0.554261 -0.821170 -0.818660 -0.745267 -0.744435 0.209087 0.207497 0.227681 0.196379 0.193722 0.227157 0.228036 0.220826 0.225755 0.228068 0.220905 0.224325 0.224309 0.218404 0.225597 0.217687 0.00000 -7.74059007e-03 -4.79299483e-01 -7.99843006e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0197 -1.2183 -0.0203 1.2186 -57.2101 -56.4602 -58.8320 -0.0245 3.1896 -0.0450 0.2906 1.0406 -1.3313 -0.0245 3.1896 -0.0450 -1.0401 4.7051 -0.0314 -0.0093 -3.6073 0.4804 0.2562 -3.3272 -0.0618 6.1802 -1560.0101 -480.5254 -224.6449 1.0259 1.9601 1.6863 -1.7793 -33.4715 -1.0975 -333.1897 -308.8912 -116.7795 -0.1409 -7.1024 1.5137 0 -352.0104013 3.368E-9 7.546E-5 0.2160844,0.7736755,-0.9897599,-0.018238,2.3713538,-0.0334596 C01 [X(C9H16)] -0.0077406 -0.4792995 -0.0079984 @ -0.000024644 0.000268875 -0.000006695 0.000000684 -0.000047316 0.000107376 0.000007404 -0.000026850 -0.000264870 -0.000100273 0.000192112 -0.000107048 0.000110742 0.000185034 0.000107426 -0.000058448 -0.000089378 0.000031218 0.000075735 -0.000060349 -0.000037121 0.000035173 -0.000086950 -0.000000117 -0.000012184 -0.000073077 -0.000026475 0.000089261 -0.000021230 0.000076895 -0.000074693 -0.000001828 -0.000011032 0.000027380 0.000068278 -0.000021996 0.000032254 -0.000126443 -0.000029176 -0.000037270 -0.000186020 0.000061009 -0.000029565 0.000018341 0.000021044 0.000048978 0.000034924 0.000059660 0.000031886 -0.000007456 -0.000009225 -0.000015120 -0.000020783 0.000038939 -0.000032946 0.000032886 -0.000053745 -0.000052759 -0.000017678 0.000020322 0.000020927 -0.000035723 0.000001527 -0.000034396 0.000001504 -0.000008525 0.000018449 -0.000003576 0.000052743 0.000011323 -0.000004651 0.000036433 -0.000037897 0.000007354 -0.000038565 108.0963 AuxInfo=1/0/N:8,6,9,7,1,2,3,4,5/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:25CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s1;s1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000142874 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 108.0963 0 1 AuxInfo=1/0/N:8,6,9,7,1,2,3,4,5/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:25CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s1;s1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19213.inp" -scrdir="/scratch/" chk=000142874-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000142874 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000275 0.000083 0.078101 0.034615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 443.2744262810 122 280 122 35 35 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,6,9,7,1,2,3,4,5/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:25CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s1;s1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.555767 0.000000 1.556443 2.603188 0.000000 2.590340 1.525827 3.201306 0.000000 2.588125 3.216722 1.525902 3.992447 0.000000 3.191134 2.591942 3.934374 1.520029 5.079710 0.000000 3.217606 4.009732 2.591200 5.129052 1.520095 6.180542 0.000000 3.638291 2.522085 3.825631 1.360594 4.264182 2.516513 5.546282 0.000000 3.612772 3.791803 2.522859 4.221640 1.360619 5.467045 2.516685 4.045719 0.000000 1.107530 2.194015 2.181779 2.819459 3.514363 2.845333 4.136718 4.041749 4.535334 0.000000 1.107562 2.180025 2.194900 3.517316 2.802111 4.133069 2.863816 4.545882 3.996343 1.768182 0.000000 2.182158 1.105975 2.816051 2.163552 2.860645 3.520954 3.581755 2.614527 3.213548 3.099063 2.539129 0.000000 2.172585 1.110653 3.534554 2.155407 4.147294 2.832662 4.680479 3.228948 4.805711 2.539421 2.424184 1.782301 0.000000 2.174813 3.533326 1.110350 4.124983 2.156099 4.584472 2.809084 4.835478 3.248489 2.416417 2.556432 3.851427 4.334349 0.000000 2.181546 2.798910 1.106079 2.824139 2.164102 3.476609 3.518489 3.239524 2.618795 2.554160 3.098433 3.088064 3.832776 1.782995 0.000000 4.214908 3.536952 4.753909 2.182336 5.848434 1.103321 7.066616 2.645270 6.044704 3.881968 5.199563 4.334113 3.809503 5.402876 4.100980 0.000000 3.498280 2.828627 4.572851 2.176587 5.705110 1.107876 6.622124 3.274283 6.221182 3.053215 4.233896 3.815911 2.618579 5.177883 4.325123 1.792407 0.000000 2.944505 2.923810 3.531945 2.183408 4.886535 1.107548 5.962924 3.225763 5.427548 2.318064 3.915518 3.923882 3.282613 3.947904 3.074917 1.786440 1.776545 0.000000 4.225633 4.805795 3.537788 5.881180 2.182839 7.057045 1.103388 6.106567 2.645263 5.196042 3.876888 4.178017 5.475165 3.802495 4.333566 7.891812 7.525643 6.919330 0.000000 3.565901 4.672699 2.838612 5.759821 2.175672 6.621795 1.107908 6.296420 3.265217 4.272301 3.151353 4.447007 5.310843 2.602797 3.806390 7.528306 7.058309 6.228391 1.791927 0.000000 2.961265 3.643264 2.911331 4.980580 2.184832 6.010398 1.107700 5.551508 3.236277 3.896791 2.301567 3.228764 4.082118 3.224981 3.925813 6.977561 6.275195 5.879966 1.786545 1.776694 0.000000 3.889627 2.757728 3.906433 2.146724 3.932649 3.524673 5.154374 1.096463 3.474533 4.541578 4.653553 2.383752 3.521115 4.988406 3.454926 3.740159 4.204062 4.168399 5.540826 6.026746 5.199736 0.000000 4.563436 3.533027 4.657427 2.150814 5.173343 2.759784 6.532682 1.096866 4.837717 4.806442 5.535228 3.709782 4.157951 5.589120 3.893888 2.424024 3.576562 3.490242 7.079264 7.238593 6.605380 1.868278 0.000000 3.849663 3.828425 2.758788 3.841417 2.146672 5.034466 3.524774 3.423376 1.096462 4.639784 4.485747 3.376305 4.910016 3.551898 2.391098 5.439627 5.911222 5.042400 3.740324 4.195999 4.177609 2.915291 4.043500 0.000000 4.539966 4.633333 3.533560 5.141569 2.150643 6.467605 2.759627 4.841741 1.096910 5.523221 4.758444 3.877697 5.570238 4.174900 3.713321 7.028708 7.184165 6.492082 2.422995 3.562864 3.505212 4.092205 5.619048 1.868613 0.000000 C9H16 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 108.0963 AuxInfo=1/0/N:8,6,9,7,1,2,3,4,5/E:(1,3)(2,4)(6,7)(8,9)/CRV:1.3,3.3,8.3,9.3/rA:25CCCC3C3CCC3C3HHHHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s1;s1;s2;s2;s3;s3;s6;s6;s6;s7;s7;s7;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.7109955 0.8808317 0.7605274 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= 18382 LenC2= 3627 LenP2D= 12818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 2.29D-03 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 122 122 122 122 122 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -351.751031539523 -351.840846728059 -0.089815188536 -352.009390369193 -0.168543641134 -352.009189977629 0.000200391565 -352.009903325963 -0.000713348335 -352.010065868401 -0.000162542437 -352.010073546795 -0.000007678394 -352.010329144388 -0.000255597593 -352.010329418902 -0.000000274514 -352.010329358138 0.000000060764 -352.010329465178 -0.000000107040 -352.010329467789 -0.000000002610 -352.010329467901 -0.000000000112 -352.010329467940 -0.000000000039 -352.010329467938 0.000000000001 -352.010329468 15 3.499686735586e+02 -1.701882321719e+03 5.566288924111e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29225952. IVT= 64924 IEndB= 64924 NGot= 939524096 MDV= 911307917 LenX= 911307917 LenY= 911292592 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= 7503 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29229351. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 3.90D-15 1.28D-09 XBig12= 1.98D+02 8.41D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.90D-15 1.28D-09 XBig12= 4.63D+01 1.37D+00. 75 vectors produced by pass 2 Test12= 3.90D-15 1.28D-09 XBig12= 1.35D-01 4.51D-02. 75 vectors produced by pass 3 Test12= 3.90D-15 1.28D-09 XBig12= 1.93D-05 6.21D-04. 25 vectors produced by pass 4 Test12= 3.90D-15 1.28D-09 XBig12= 9.02D-10 3.73D-06. 2 vectors produced by pass 5 Test12= 3.90D-15 1.28D-09 XBig12= 3.02D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 327 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.051 -0.567 113.717 6.767 0.105 72.239 131.958 -1.673 226.154 11.887 0.201 115.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.600S 2017-07-17T16:55:38.000+02:00 -9.90595 -9.90577 -9.89352 -9.88958 -9.88954 -9.88583 -9.88573 -9.87651 -9.87629 -0.74153 -0.71928 -0.67025 -0.61519 -0.61196 -0.60116 -0.53352 -0.46872 -0.45195 -0.41124 -0.40598 -0.39635 -0.39037 -0.37112 -0.36697 -0.35180 -0.33628 -0.32030 -0.31849 -0.31305 -0.29953 -0.29189 -0.27730 -0.27253 -0.21100 -0.20357 -0.01282 -0.01032 0.08582 0.10164 0.10717 0.11001 0.11955 0.12431 0.12922 0.13598 0.14686 0.15659 0.15815 0.16738 0.17316 0.17756 0.17859 0.19177 0.19873 0.20270 0.20529 0.23285 0.23813 0.24677 0.25886 0.26501 0.27838 0.28672 0.28959 0.31174 0.31744 0.33313 0.33640 0.35597 0.37098 0.38026 0.39017 0.39674 0.41075 0.42348 0.45277 0.46601 0.47940 0.48378 0.51203 0.52303 0.54091 0.56199 0.59334 0.59484 0.66568 0.67217 0.68655 0.69165 0.82816 0.87463 0.90672 0.92701 0.94169 0.95643 1.00350 1.02416 1.05560 1.07609 1.08661 1.09552 1.12736 1.13123 1.15646 1.16889 1.19597 1.21175 1.21777 1.24630 1.26157 1.30232 1.38548 1.39373 22.39510 22.41417 22.58021 22.62750 22.62881 22.67570 22.68207 22.70566 22.71362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C C C C H H H H H H H H H H H H H H H H -0.429667 -0.524817 -0.521983 0.556693 0.554178 -0.821186 -0.818647 -0.745242 -0.744359 0.208979 0.207442 0.227666 0.196361 0.193711 0.227149 0.228023 0.220799 0.225692 0.228059 0.220910 0.224318 0.224302 0.218375 0.225582 0.217661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 C C C C C C C C C -0.013247 -0.100790 -0.101123 0.556693 0.554178 -0.146671 -0.145360 -0.302565 -0.301116 0.00000 6.30891369e-03 -4.79406808e-01 2.98430824e-03 9.80506206e+01 -5.67184970e-01 1.13716597e+02 6.76686030e+00 1.04928842e-01 7.22387047e+01 -37.4345 -23.4133 -20.3708 0.0005 0.0006 0.0006 24.5048 36.4789 60.2073 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -8.0523 36.2784 59.9741 106.5742 146.6577 173.7952 193.1434 302.2130 353.9112 382.7298 390.8699 415.1315 421.6550 513.3457 542.9558 691.9075 696.1537 723.2930 779.7753 849.3871 871.0593 922.4455 936.4916 942.9939 965.0461 979.9722 984.1722 1024.8270 1034.1846 1044.1068 1063.3316 1075.8593 1148.3695 1166.1338 1254.5458 1284.7168 1295.3394 1305.7468 1331.8312 1342.6633 1390.7944 1392.0501 1426.3845 1427.4894 1452.3697 1455.4280 1460.7090 1466.2029 1474.0766 1477.0396 1480.8900 1666.8838 1667.1241 2958.8864 2960.6885 2963.5470 2965.4881 2988.0837 3024.4585 3035.4317 3037.9927 3039.3417 3046.5387 3083.9560 3084.9581 3085.8311 3086.4062 3188.3766 3189.8118 2.7843 2.9817 3.0980 2.3588 2.4086 1.1613 1.1456 2.1385 2.5746 2.0322 1.8659 2.0742 2.1951 2.1884 2.2882 1.1592 1.0770 2.1754 2.6323 1.7215 2.4375 1.8131 1.3255 1.3268 1.4070 1.3526 1.6607 1.4443 1.4251 1.6247 1.8773 3.0750 1.1881 1.1644 1.2459 2.5353 1.9484 1.4388 1.4954 1.4900 1.2392 1.2439 1.1746 1.1653 1.0710 1.0818 1.0885 1.0577 1.0662 1.0736 1.0727 4.9439 4.9661 1.0610 1.0544 1.0456 1.0396 1.0610 1.0999 1.0965 1.0964 1.0971 1.0991 1.0974 1.0952 1.0645 1.0640 1.1140 1.1139 0.0001 0.0023 0.0066 0.0158 0.0305 0.0207 0.0252 0.1151 0.1900 0.1754 0.1680 0.2106 0.2299 0.3398 0.3974 0.3270 0.3075 0.6705 0.9430 0.7318 1.0896 0.9090 0.6849 0.6951 0.7720 0.7653 0.9477 0.8938 0.8980 1.0435 1.2506 2.0970 0.9231 0.9330 1.1553 2.4654 1.9262 1.4453 1.5628 1.5826 1.4122 1.4202 1.4080 1.3991 1.3310 1.3501 1.3684 1.3397 1.3650 1.3800 1.3860 8.0934 8.1321 5.4728 5.4457 5.4107 5.3867 5.5816 5.9279 5.9526 5.9622 5.9709 6.0103 6.1494 6.1408 5.9724 5.9717 6.6725 6.6774 0.0356 0.0229 0.0016 0.2065 0.0016 0.9636 0.6241 1.2029 0.5729 0.8358 2.1197 1.2582 0.0044 24.6611 0.1397 1.1561 1.1851 4.8161 0.0142 2.9525 0.4548 0.6808 157.3246 2.6582 0.0124 0.7314 2.7824 3.9186 5.8744 7.2748 1.7787 1.1877 1.8585 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