Gaussian 09 GINC-KIMIK2027 CBGUSER 000236754 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 376.9256 0 1 AuxInfo=1/0/N:11,13,12,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/rA:24ClClClClClClSSNNCCCCCCHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9;s10s11;s10s12;s1s2s3s7;s4s5s6s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21229.inp" -scrdir="/scratch/" chk=000236754.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000236754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 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 3 3 3 3 3 3 0 0 2 2 0 0 0 0 0 0 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 (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 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 9 15 10 16 11 12 13 14 13 17 18 14 19 20 21 22 23 24 1.7512 1.7646 1.7618 1.7512 1.7646 1.7619 1.677 1.8307 1.6769 1.8307 1.4877 1.4825 1.4877 1.4825 1.5408 1.1158 1.1167 1.5395 1.1205 1.1142 1.1158 1.1167 1.1205 1.1142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 7 7 11 8 8 13 9 9 9 13 13 17 9 9 9 14 14 19 10 10 10 11 11 21 10 10 10 12 12 23 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 12 12 13 14 14 13 17 18 17 18 18 14 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 3 7 3 7 7 5 6 8 6 8 8 114.1382 114.1345 116.9283 118.1504 115.1202 116.9293 118.1452 115.1209 110.6641 112.2426 107.8611 109.5398 109.6022 106.8199 112.0874 106.5941 111.7242 110.3842 110.0807 105.7227 110.6645 112.2421 107.8606 109.5404 109.6022 106.8197 112.0872 106.5951 111.7194 110.3867 110.0805 105.7247 108.6228 108.4719 105.9028 107.0181 113.007 113.6607 108.6233 108.4716 105.9035 107.0195 113.0053 113.6601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 9 16 16 10 10 10 7 7 7 12 12 12 7 7 7 11 11 11 8 8 8 14 14 14 8 8 8 13 13 13 9 9 9 17 17 17 18 18 18 9 9 9 19 19 19 20 20 20 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 15 15 15 10 10 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 12 1 2 3 13 14 4 5 6 13 17 18 13 17 18 14 19 20 14 19 20 11 21 22 11 21 22 12 23 24 12 23 24 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 -72.571 71.703 -172.8681 -54.0706 68.151 -72.59 71.6785 -172.8581 -54.0604 68.1612 176.3319 53.6187 -63.7841 30.986 -91.7273 150.87 -119.0681 120.057 5.0259 25.8337 -95.0413 149.9276 176.3402 53.6261 -63.7758 31.0017 -91.7124 150.8857 -119.0779 120.0436 5.012 25.8186 -95.0599 149.9085 -61.7207 62.5519 179.4452 62.5518 -173.1756 -56.2823 179.4449 -56.2825 60.6108 -56.7596 61.9016 178.2414 61.8989 -179.4399 -63.1001 178.2348 -63.104 53.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 10440 NPrTT= 46712 LenC2= 8174 LenP2D= 23265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.41D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00455 0.00544 0.00577 0.00777 0.00781 0.00890 0.02881 0.03049 0.03768 0.04205 0.04372 0.05244 0.05452 0.05649 0.05928 0.06077 0.07982 0.08708 0.08753 0.08839 0.08894 0.08973 0.10606 0.12471 0.14536 0.14663 0.15765 0.15961 0.17697 0.19630 0.19702 0.21275 0.21967 0.23857 0.24471 0.24932 0.25000 0.25000 0.25000 0.25188 0.25699 0.25864 0.26366 0.26796 0.28382 0.29138 0.29376 0.29620 0.30025 0.30373 0.31373 0.31473 0.31517 0.31903 0.31999 0.32024 0.32031 0.32171 0.32404 0.32840 0.33822 0.34028 0.34779 0.36373 0.38891 RFO step: Lambda=-1.63856264D-07. 1 2 0.00094742 0.00000072 0.00000065 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 3.52755 3.54713 3.54494 3.52757 3.54720 3.54490 3.27164 3.67034 3.27167 3.67027 2.80695 2.81308 2.80702 2.81308 2.91269 2.09457 2.08694 2.91455 2.09405 2.08335 2.09456 2.08695 2.09404 2.08333 1.84717 1.84731 2.10765 2.11334 2.05064 2.10756 2.11342 2.05064 1.90616 1.94553 1.90281 1.91381 1.91096 1.88424 1.91942 1.92264 1.91031 1.91147 1.90907 1.89065 1.90614 1.94560 1.90282 1.91378 1.91090 1.88427 1.91942 1.92268 1.91028 1.91149 1.90904 1.89064 1.91825 1.91096 1.83051 1.87878 1.95973 1.96527 1.91810 1.91106 1.83041 1.87878 1.95978 1.96536 -1.42901 1.54573 -3.04156 -0.95907 1.16498 -1.42934 1.54536 -3.04581 -0.96355 1.16061 -2.76336 1.40240 -0.67599 0.53926 -1.57817 2.62663 -2.50064 1.67407 -0.40296 0.47937 -1.62911 2.57705 -2.76391 1.40186 -0.67662 0.53874 -1.57867 2.62603 -2.50010 1.67456 -0.40246 0.47986 -1.62866 2.57750 -1.06718 1.06944 3.13371 1.06938 -3.07718 -1.01291 3.13367 -1.01289 1.05138 -1.00955 1.10569 -3.10794 1.10563 -3.06231 -0.99275 -3.10798 -0.99274 1.07682 -0.00003 -0.00005 0.00002 -0.00003 -0.00004 0.00001 -0.00004 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00004 0.00000 -0.00004 -0.00003 -0.00001 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00006 0.00004 -0.00009 0.00006 0.00007 -0.00003 -0.00006 0.00003 -0.00008 0.00006 0.00008 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00012 0.00004 -0.00021 0.00012 0.00004 -0.00021 -0.00021 -0.00007 -0.00021 -0.00008 0.00002 0.00007 0.00002 0.00007 0.00003 0.00002 -0.00007 -0.00011 -0.00004 -0.00005 0.00001 -0.00006 -0.00004 -0.00005 0.00011 0.00012 0.00007 -0.00001 -0.00019 0.00011 -0.00004 -0.00020 -0.00009 0.00018 -0.00002 -0.00012 0.00009 -0.00005 0.00005 0.00008 -0.00012 0.00009 -0.00016 0.00005 -0.00009 0.00019 -0.00001 -0.00013 0.00009 -0.00004 0.00007 0.00008 -0.00014 0.00009 -0.00015 0.00005 -0.00005 -0.00016 0.00000 -0.00015 0.00005 0.00030 -0.00006 -0.00015 -0.00001 -0.00015 0.00005 0.00031 0.00070 -0.00023 -0.00065 -0.00068 -0.00062 -0.00002 -0.00088 0.00169 0.00163 0.00170 -0.00047 -0.00038 -0.00042 0.00042 0.00051 0.00046 0.00069 0.00048 0.00045 -0.00019 -0.00040 -0.00043 -0.00048 -0.00038 -0.00043 0.00033 0.00044 0.00038 0.00069 0.00048 0.00046 -0.00011 -0.00032 -0.00034 -0.00055 -0.00046 -0.00053 -0.00045 -0.00036 -0.00044 -0.00052 -0.00044 -0.00051 -0.00005 0.00015 0.00017 0.00014 0.00034 0.00036 0.00016 0.00036 0.00038 -0.00015 -0.00012 0.00022 -0.00015 -0.00013 0.00022 0.00012 0.00012 0.00011 0.00012 0.00001 -0.00007 0.00000 -0.00007 0.00009 -0.00001 -0.00004 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00005 0.00000 0.00010 -0.00004 -0.00002 0.00010 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00012 -0.00007 -0.00008 0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00012 -0.00007 -0.00007 0.00005 -0.00002 -0.00001 -0.00005 0.00007 -0.00014 0.00017 -0.00003 0.00001 -0.00006 0.00007 -0.00014 0.00016 -0.00003 -0.00002 0.00027 0.00020 0.00032 0.00024 -0.00026 -0.00003 -0.00002 0.00012 0.00003 0.00000 -0.00002 0.00003 -0.00027 -0.00029 -0.00025 -0.00014 -0.00012 -0.00012 0.00014 0.00015 0.00015 0.00018 0.00014 0.00020 -0.00004 -0.00007 -0.00001 -0.00031 -0.00030 -0.00030 -0.00010 -0.00009 -0.00009 0.00026 0.00029 0.00025 0.00028 0.00031 0.00027 0.00024 0.00028 0.00024 0.00007 0.00017 0.00013 0.00018 0.00028 0.00024 0.00013 0.00023 0.00019 -0.00003 -0.00008 0.00001 -0.00003 -0.00008 0.00001 -0.00010 0.00005 -0.00009 0.00004 0.00003 0.00001 0.00002 0.00000 0.00012 0.00001 -0.00011 -0.00009 -0.00005 -0.00008 0.00001 -0.00011 -0.00005 -0.00008 0.00016 0.00015 0.00002 -0.00001 -0.00009 0.00007 -0.00006 -0.00010 -0.00007 0.00019 -0.00002 -0.00012 0.00010 -0.00008 0.00006 0.00020 -0.00020 0.00002 -0.00011 0.00002 -0.00006 0.00019 -0.00003 -0.00012 0.00010 -0.00008 0.00007 0.00020 -0.00021 0.00002 -0.00010 0.00002 -0.00006 -0.00021 0.00007 -0.00029 0.00022 0.00027 -0.00005 -0.00021 0.00006 -0.00029 0.00020 0.00028 0.00068 0.00004 -0.00045 -0.00036 -0.00038 -0.00028 -0.00091 0.00167 0.00175 0.00174 -0.00047 -0.00040 -0.00040 0.00014 0.00022 0.00021 0.00055 0.00036 0.00033 -0.00006 -0.00025 -0.00028 -0.00030 -0.00024 -0.00023 0.00030 0.00037 0.00037 0.00038 0.00018 0.00016 -0.00021 -0.00041 -0.00043 -0.00029 -0.00017 -0.00028 -0.00017 -0.00005 -0.00016 -0.00028 -0.00016 -0.00027 0.00002 0.00032 0.00030 0.00032 0.00062 0.00060 0.00029 0.00059 0.00057 3.52752 3.54704 3.54495 3.52755 3.54712 3.54490 3.27154 3.67039 3.27158 3.67031 2.80698 2.81309 2.80704 2.81309 2.91282 2.09458 2.08683 2.91446 2.09400 2.08326 2.09457 2.08684 2.09399 2.08326 1.84733 1.84746 2.10767 2.11332 2.05055 2.10763 2.11336 2.05055 1.90609 1.94572 1.90279 1.91369 1.91106 1.88416 1.91948 1.92284 1.91011 1.91149 1.90896 1.89067 1.90608 1.94579 1.90279 1.91366 1.91100 1.88419 1.91948 1.92288 1.91007 1.91152 1.90893 1.89067 1.91819 1.91075 1.83058 1.87849 1.95995 1.96554 1.91804 1.91085 1.83047 1.87849 1.95999 1.96565 -1.42833 1.54577 -3.04200 -0.95943 1.16460 -1.42962 1.54445 -3.04415 -0.96180 1.16234 -2.76383 1.40200 -0.67639 0.53940 -1.57795 2.62684 -2.50009 1.67443 -0.40263 0.47931 -1.62936 2.57677 -2.76421 1.40162 -0.67685 0.53904 -1.57831 2.62640 -2.49971 1.67475 -0.40230 0.47966 -1.62907 2.57707 -1.06747 1.06927 3.13343 1.06921 -3.07723 -1.01307 3.13339 -1.01305 1.05111 -1.00953 1.10601 -3.10764 1.10595 -3.06169 -0.99215 -3.10770 -0.99215 1.07738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000087 0.000026 0.005517 0.000947 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.208991e-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 R24 1 2 3 4 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 9 15 10 16 11 12 13 14 13 17 18 14 19 20 21 22 23 24 1.8667 1.8771 1.8759 1.8667 1.8771 1.8759 1.7313 1.9423 1.7313 1.9422 1.4854 1.4886 1.4854 1.4886 1.5413 1.1084 1.1044 1.5423 1.1081 1.1025 1.1084 1.1044 1.1081 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 9 10 7 7 11 8 8 13 9 9 9 13 13 17 9 9 9 14 14 19 10 10 10 11 11 21 10 10 10 12 12 23 1 1 1 2 2 3 4 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 11 12 12 13 14 14 13 17 18 17 18 18 14 19 20 19 20 20 11 21 22 21 22 22 12 23 24 23 24 24 2 3 7 3 7 7 5 6 8 6 8 8 105.8351 105.8429 120.7594 121.0852 117.4933 120.7545 121.0898 117.4933 109.2149 111.4708 109.0231 109.6532 109.4899 107.959 109.9746 110.1593 109.4525 109.519 109.3815 108.3262 109.214 111.4747 109.0237 109.6513 109.4863 107.9609 109.9744 110.1612 109.4512 109.5206 109.3799 108.3259 109.9078 109.4898 104.8807 107.6464 112.2841 112.6014 109.8988 109.4959 104.8749 107.6459 112.2873 112.6071 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = 0.0001 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 15 15 9 9 9 16 16 10 10 10 7 7 7 12 12 12 7 7 7 11 11 11 8 8 8 14 14 14 8 8 8 13 13 13 9 9 9 17 17 17 18 18 18 9 9 9 19 19 19 20 20 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 9 9 15 15 15 10 10 16 16 16 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 12 1 2 3 13 14 4 5 6 13 17 18 13 17 18 14 19 20 14 19 20 11 21 22 11 21 22 12 23 24 12 23 24 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 -81.8765 88.5639 -174.2684 -54.9506 66.7486 -81.8951 88.5428 -174.5123 -55.2073 66.4979 -158.3289 80.3515 -38.7316 30.8973 -90.4222 150.4947 -143.2763 95.9171 -23.0878 27.4657 -93.3409 147.6542 -158.3603 80.3206 -38.7676 30.8678 -90.4513 150.4605 -143.245 95.9453 -23.0595 27.4942 -93.3154 147.6797 -61.1452 61.2742 179.5484 61.2712 -176.3094 -58.0352 179.5463 -58.0343 60.2399 -57.843 63.3514 -178.0716 63.3481 -175.4575 -56.8805 -178.0744 -56.88 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 376.9256 AuxInfo=1/0/N:11,13,12,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/rA:24ClClClClClClSSNNCCCCCCHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9;s10s11;s10s12;s1s2s3s7;s4s5s6s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.855544 0.000000 2.850585 2.835109 0.000000 10.762134 8.580205 9.450970 0.000000 8.580170 6.549288 7.896195 2.855571 0.000000 9.451181 7.896455 8.304052 2.850600 2.835150 0.000000 2.859185 2.998430 3.007391 8.356089 6.227676 6.711546 0.000000 8.356038 6.227751 6.711298 2.859216 2.998413 3.007397 6.094610 0.000000 4.389854 3.513187 3.674108 6.733397 4.790924 5.087475 1.676952 4.496844 0.000000 6.733299 4.790957 5.087277 4.389833 3.512973 3.674145 4.496780 1.676950 2.958254 0.000000 5.144759 4.268924 3.578492 6.554102 5.209569 4.877546 2.699067 4.050291 1.487673 2.490982 0.000000 5.057763 3.411616 4.510367 5.792332 3.586974 4.609602 2.712180 3.795779 1.482531 2.506845 2.506718 0.000000 6.553971 5.209582 4.877248 5.144916 4.268938 3.578772 4.050283 2.699070 2.490985 1.487661 1.540796 2.764391 0.000000 5.792526 3.587366 4.609884 5.057380 3.410897 4.510024 3.795780 2.712083 2.506870 1.482504 2.764492 1.539504 2.506695 0.000000 1.751179 1.764623 1.761848 9.135408 7.134288 7.925714 1.830697 6.642794 2.945250 5.012350 3.581711 3.590871 4.910262 4.137934 0.000000 9.135449 7.134394 7.925543 1.751194 1.764631 1.761859 6.642859 1.830705 5.012443 2.945194 4.910382 4.137706 3.581844 3.590446 7.532007 0.000000 4.833649 3.884030 2.752923 7.090044 5.895807 5.729616 2.931970 4.368550 2.171402 2.764524 1.115839 3.066053 2.183853 2.961104 3.209907 5.545969 0.000000 5.387582 5.062793 3.931852 7.232041 5.968882 5.221355 2.944014 4.874849 2.116414 3.453728 1.116685 3.387222 2.185295 3.851320 4.041989 5.588726 1.792541 0.000000 5.943658 4.472400 5.539585 5.246156 2.863370 3.827832 3.414263 3.720275 2.098165 2.795962 3.024308 1.120516 2.922369 2.197121 4.588076 3.562052 3.830736 3.720803 0.000000 4.610232 2.882077 4.613919 6.483049 4.029652 5.514336 2.724643 4.663633 2.159221 3.464674 3.417895 1.114223 3.859982 2.188486 3.359784 4.918316 3.815856 4.251014 1.781486 0.000000 7.089999 5.895932 5.729355 4.833920 3.884221 2.753284 4.368596 2.932022 2.764531 2.171381 2.183857 2.960880 1.115833 3.065906 5.545924 3.210154 3.104658 2.494436 2.693581 4.061647 0.000000 7.231827 5.968786 5.220955 5.387751 5.062805 3.932189 4.874839 2.943942 3.453731 2.116395 2.185292 3.851243 1.116682 3.387244 5.588533 4.042121 2.494426 2.524188 4.029904 4.928414 1.792532 0.000000 5.246263 2.863414 3.828299 5.943165 4.471528 5.539357 3.720271 3.414097 2.796042 2.098153 2.922656 2.197151 3.024453 1.120514 3.562226 4.587614 2.694039 4.030208 3.129815 2.559506 3.830756 3.721040 0.000000 6.483511 4.030428 5.514866 4.609427 2.880815 4.613093 4.663702 2.724389 3.464694 2.159133 3.860039 2.188479 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3.084199 1.108124 2.949346 2.179161 4.657195 4.102610 3.854533 3.789222 0.000000 4.859735 2.948427 4.735063 7.053967 4.592115 6.007706 2.829103 4.882418 2.127085 3.433324 3.404443 1.102459 3.855464 2.173175 3.469990 5.376985 3.771312 4.228904 1.792093 0.000000 7.143926 6.065757 5.809233 5.264267 4.092227 3.013544 4.216237 3.235796 2.724645 2.154173 2.180205 2.943987 1.108394 3.078506 5.580032 3.504499 3.095734 2.496555 2.700429 4.035493 0.000000 7.512970 6.280031 5.472333 5.380693 5.047123 3.754671 4.923071 2.887577 3.424170 2.120259 2.175078 3.859836 1.104365 3.412735 5.808692 3.945745 2.496539 2.506370 4.042201 4.911561 1.789717 0.000000 5.906658 3.400910 4.399650 6.066680 4.600158 5.670220 4.078759 3.352972 2.756665 2.140326 2.949014 2.179177 3.084051 1.108118 4.103260 4.657345 2.699737 4.041837 3.093191 2.485304 3.854634 3.788852 0.000000 7.051599 4.588386 6.014333 4.863229 2.949514 4.730871 4.882470 2.829084 3.433307 2.127062 3.855325 2.173149 3.404554 1.102452 5.377357 3.469941 4.035039 4.911517 2.485256 2.511692 3.771779 4.228927 1.792080 0.000000 0.6179534 0.0885715 0.0878600 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= 210 212 216 217 217 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 10440 NPrTT= 46712 LenC2= 7981 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 208 209 209 210 210 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3897.89922563502 -3897.43299191764 0.466233717375 -3898.01577370318 -0.582781785532 -3898.09234962048 -0.076575917302 -3898.14780879977 -0.055459179297 -3898.15155556515 -0.003746765377 -3898.15229443332 -0.000738868168 -3898.15231758345 -0.000023150134 -3898.15231899923 -0.000001415776 -3898.15262922358 -0.000310224351 -3898.15262975428 -0.000000530704 -3898.15262914741 0.000000606873 -3898.15262994446 -0.000000797045 -3898.15262995487 -0.000000010416 -3898.15262995504 -0.000000000166 -3898.15262995504 0.000000000000 -3898.15262995506 -0.000000000022 -3898.15262996 17 3.888467144835e+03 -1.392866569111e+04 3.801262489503e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390578. IVT= 194278 IEndB= 194278 NGot= 939524096 MDV= 521132159 LenX= 521132159 LenY= 521074118 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80794467e-04 -1.89753880e-01 -4.16177239e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 17 17 17 17 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048273330 0.008772767 0.024354684 0.022196961 0.047348345 -0.021865309 -0.001886378 -0.043123096 -0.038657422 0.048259959 0.008928690 -0.024302572 -0.022195730 0.047212236 0.022145242 0.001895388 -0.043342715 0.038405541 -0.033355425 -0.007988968 0.057273329 0.033364810 -0.007649036 -0.057316886 0.025476299 0.000722630 -0.022919393 -0.025470840 0.000577311 0.022924892 0.001234778 -0.013954489 -0.003659040 0.016326138 0.010674412 0.013412178 -0.001228627 -0.013988457 0.003580002 -0.016336349 0.010778348 -0.013352355 0.011743730 -0.002213274 -0.001090305 -0.011735023 -0.002231351 0.001071991 0.003730986 0.001789992 0.003427097 0.003343537 0.005073932 -0.004077291 -0.002414357 0.001566306 -0.008195387 0.000703908 -0.008654650 -0.002103245 -0.003728921 0.001797610 -0.003410144 -0.003343756 0.005048960 0.004108516 0.002411835 0.001514711 0.008203840 -0.000719595 -0.008660213 0.002042039 0.057316886 0.021313345 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -3898.20992205049 -3898.20994848559 -0.000026435101 -3898.20994746756 0.000001018037 -3898.20994905171 -0.000001584152 -3898.20994911443 -0.000000062718 -3898.20994914427 -0.000000029842 -3898.20994914515 -0.000000000880 -3898.20994914533 -0.000000000182 -3898.20994914532 0.000000000011 -3898.20994915 9 3.886733204753e+03 -1.370514622968e+04 3.690944152799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390578. IVT= 194278 IEndB= 194278 NGot= 939524096 MDV= 521132159 LenX= 521132159 LenY= 521074118 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.734587 -100.734584 -100.732465 -100.732419 -100.730181 -100.730144 -88.151501 -88.151495 -14.057143 -14.057140 -10.086681 -10.086680 -9.959448 -9.959364 -9.957646 -9.957563 -9.213021 -9.213017 -9.211009 -9.210963 -9.208780 -9.208743 -7.749877 -7.749870 -7.039525 -7.039522 -7.037329 -7.037283 -7.035179 -7.035142 -7.024952 -7.024949 -7.024526 -7.024523 -7.023069 -7.023024 -7.022620 -7.022574 -7.020787 -7.020750 -7.020358 -7.020321 -5.774560 -5.774555 -5.769408 -5.769402 -5.757235 -5.757229 -0.901353 -0.873405 -0.857160 -0.848194 -0.773476 -0.773459 -0.769197 -0.769120 -0.734005 -0.729744 -0.684390 -0.626102 -0.614496 -0.569155 -0.557930 -0.509047 -0.486981 -0.479678 -0.456531 -0.455317 -0.433636 -0.431027 -0.429149 -0.429053 -0.407455 -0.403727 -0.382769 -0.376766 -0.375937 -0.359920 -0.359046 -0.328706 -0.313943 -0.313586 -0.312478 -0.311782 -0.300331 -0.297893 -0.293286 -0.292054 -0.290508 -0.289662 -0.275869 -0.275846 -0.245440 -0.239596 -0.217718 -0.211223 -0.113972 -0.113958 -0.073312 -0.068124 -0.050914 -0.049703 -0.038832 -0.036944 -0.021508 -0.009343 0.059602 0.086764 0.095626 0.101676 0.105519 0.106433 0.111036 0.135236 0.159020 0.167324 0.171067 0.177107 0.193086 0.199079 0.231729 0.243258 0.274930 0.283192 0.287904 0.288698 0.293554 0.318740 0.319283 0.323426 0.325199 0.335284 0.349722 0.353700 0.375917 0.409433 0.422085 0.437329 0.458730 0.478806 0.503067 0.510082 0.544584 0.555680 0.561698 0.564836 0.569063 0.576245 0.576350 0.579523 0.606260 0.610487 0.615545 0.624302 0.644612 0.655992 0.669984 0.692554 0.693727 0.707048 0.720579 0.721331 0.727033 0.737783 0.748073 0.758338 0.770715 0.780846 0.783569 0.798981 0.831133 0.871876 0.882709 0.889893 0.917298 0.926655 0.944661 0.945431 0.955444 0.956645 0.960109 1.002489 1.070612 1.093509 1.114038 1.127174 1.143426 1.197206 1.226133 1.252916 1.373057 1.526387 5.083405 5.089216 5.111626 5.131633 5.159234 5.165698 5.832814 5.834643 5.838161 5.838542 5.842207 5.843395 5.863607 5.864421 5.884511 5.885374 5.886975 5.888846 5.890664 5.892402 5.900000 5.906418 5.906718 5.908407 7.295195 7.316761 8.502629 8.509922 8.670671 8.673926 8.691043 8.693663 22.387967 22.388231 22.438849 22.543259 22.579176 22.609263 31.419922 31.424332 191.525112 191.545864 217.359961 217.368661 217.547084 217.550753 217.567916 217.570944 137.016991 137.016991 137.016976 137.016976 137.016960 137.016960 121.096489 121.096490 22.050112 22.050112 15.961227 15.961226 15.959242 15.957509 15.959400 15.957721 21.398563 21.398563 21.398422 21.398421 21.398327 21.398326 18.396220 18.396220 20.478867 20.478868 20.478979 20.478979 20.478784 20.478784 20.498115 20.498115 20.498682 20.498682 20.497743 20.497742 20.498317 20.498317 20.497719 20.497720 20.498306 20.498306 17.455021 17.455025 17.463208 17.463209 17.478088 17.478134 1.789080 2.087266 2.318036 2.299560 3.157371 3.157567 3.168996 3.175655 2.136081 1.506011 2.476357 1.473615 2.159460 2.545051 2.195910 1.630728 1.702178 1.004605 1.475173 1.778219 2.000385 2.052119 2.045351 2.010930 1.730314 1.063748 1.222638 1.414875 1.796201 1.804495 1.120808 1.817734 2.325593 2.302442 2.322243 2.320733 2.275741 2.296422 2.421912 2.450883 2.506975 2.491317 2.621651 2.620219 2.153949 2.160351 1.937451 1.864049 3.040391 3.042129 2.553244 2.655691 2.589207 2.616332 2.522825 2.507771 2.442764 2.644235 1.455809 1.388321 1.511866 1.331322 1.351702 1.074125 1.422385 1.721571 1.446740 1.655528 1.883261 1.083509 1.514258 1.069121 1.651582 1.409015 1.728794 1.301124 1.886085 1.895260 1.962119 2.053442 1.741725 1.862852 2.243679 2.150775 2.357851 1.870721 2.750944 2.791138 2.184692 1.879265 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PT2414.600S 2017-12-15T19:52:36.000+01:00 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 Cl Cl Cl Cl Cl Cl S S N N C C C C C C H H H H H H H H 0.213168 0.179090 0.185487 0.213156 0.179085 0.185483 0.599197 0.599196 -0.472792 -0.472773 -0.333229 -0.369403 -0.333274 -0.369420 -0.990470 -0.990442 0.237984 0.244957 0.251699 0.254323 0.237980 0.244964 0.251722 0.254313 0.00000 -100.73014 -88.15150 -88.15150 -14.05714 -14.05714 -10.08668 -10.08668 -9.95945 -9.95936 -9.95765 -9.95756 -9.21302 -9.21302 -9.21101 -9.21096 -9.20878 -9.20874 -7.74988 -7.74987 -7.03953 -7.03952 -7.03733 -7.03728 -7.03518 -7.03514 -7.02495 -7.02495 -7.02453 -7.02452 -7.02307 -7.02302 -7.02262 -7.02257 -7.02079 -7.02075 -7.02036 -7.02032 -5.77456 -5.77455 -5.76941 -5.76940 -5.75724 -5.75723 -0.90135 -0.87341 -0.85716 -0.84819 -0.77348 -0.77346 -0.76920 -0.76912 -0.73401 -0.72974 -0.68439 -0.62610 -0.61450 -0.56915 -0.55793 -0.50905 -0.48698 -0.47968 -0.45653 -0.45532 -0.43364 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1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74388 1.22395 0.97493 1.01142 1.09616 0.90736 1.78419 1.80286 1.79919 0.22914 0.22732 0.22764 0.68285 0.92480 0.87748 0.57173 0.94387 0.87017 0.74388 1.22396 0.97486 1.01146 1.09324 0.90766 1.80055 1.78693 1.79890 0.22753 0.22897 0.22780 0.89434 0.71729 0.87240 0.91218 0.62889 0.87071 0.74388 1.22396 0.97486 1.01149 1.09377 0.90646 1.80256 1.79114 1.79268 0.22737 0.22848 0.22842 0.92022 0.77264 0.79174 0.95269 0.70944 0.74249 0.74388 1.22395 0.97493 1.01142 1.09616 0.90735 1.78416 1.80287 1.79922 0.22914 0.22732 0.22764 0.68239 0.92493 0.87780 0.57104 0.94399 0.87076 0.74388 1.22396 0.97486 1.01146 1.09323 0.90767 1.80057 1.78697 1.79885 0.22753 0.22896 0.22781 0.89462 0.71773 0.87165 0.91274 0.62952 0.86954 0.74388 1.22396 0.97486 1.01149 1.09378 0.90645 1.80256 1.79105 1.79277 0.22736 0.22849 0.22841 0.92023 0.77149 0.79289 0.95268 0.70764 0.74431 0.74119 1.22713 0.98032 1.00626 1.11307 0.81678 1.78530 1.81286 1.79259 0.21360 0.20835 0.21251 0.52437 0.88931 0.61517 0.19039 0.88073 0.47361 0.74119 1.22713 0.98032 1.00626 1.11308 0.81676 1.78531 1.81292 1.79253 0.21360 0.20834 0.21252 0.52442 0.89011 0.61432 0.19049 0.88186 0.47239 1.15930 0.83119 0.80993 0.79651 0.89621 0.95623 1.16762 0.26499 0.19814 0.43115 1.15930 0.83119 0.80993 0.79653 0.89607 0.95508 1.16888 0.26487 0.19691 0.43252 1.17435 0.81422 0.73572 0.61524 0.86722 0.83046 0.92702 0.07101 0.10016 0.16555 1.17435 0.81424 0.73685 0.60894 0.88146 0.82767 0.91435 0.11771 0.10911 0.13080 1.17435 0.81422 0.73572 0.61522 0.86722 0.82930 0.92815 0.07101 0.09922 0.16645 1.17435 0.81424 0.73684 0.60899 0.88137 0.82783 0.91430 0.11764 0.10912 0.13084 1.17522 0.81337 0.73902 0.97585 0.77210 0.73302 0.79005 0.20247 0.21302 0.21446 1.17522 0.81337 0.73904 0.97585 0.77203 0.73283 0.79028 0.20246 0.21294 0.21454 0.51150 0.24926 0.51095 0.24795 0.51257 0.23936 0.51009 0.24377 0.51148 0.24926 0.51096 0.24796 0.51257 0.23939 0.51010 0.24374 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 Cl Cl Cl Cl Cl Cl S S N N C C C C C C H H H H H H H H 0.101071 0.078454 0.085713 0.101062 0.078443 0.085691 0.516469 0.516477 -0.511271 -0.511281 -0.300925 -0.315477 -0.300860 -0.315523 -0.628579 -0.628563 0.239243 0.241099 0.248070 0.246141 0.239259 0.241080 0.248048 0.246160 0.00000 -1.32122461e-04 -2.93004352e-01 -1.33040772e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 -0.7447 -0.0034 0.7448 -174.6651 -146.5569 -152.3208 -0.0014 -3.4896 0.0184 -16.8175 11.2907 5.5268 -0.0014 -3.4896 0.0184 -0.0097 -167.3066 -0.1106 -0.0108 -66.5418 -0.0375 -0.0318 -57.4830 -0.0365 -3.5681 -12463.8089 -1241.5197 -1051.8371 -0.6974 -374.6046 -0.7804 -0.2802 -234.6313 -0.3207 -2287.4351 -2222.1403 -379.8532 -0.1272 -68.5997 -0.2018 0 -3898.2099491 6.213E-9 2.834E-5 -12.5034282,8.3943879,4.1090403,-0.0010234,-2.5944586,0.0136833 C01 [X(C6H8Cl6N2S2)] -0.0001321 -0.2930044 -0.0013304 @ 0.000016836 -0.000011571 -0.000044068 -0.000028346 -0.000051255 -0.000016544 -0.000019783 0.000014669 -0.000044330 -0.000019696 -0.000004150 0.000039288 0.000022125 -0.000050117 0.000021676 0.000024663 0.000014014 0.000037658 0.000044084 0.000014319 -0.000006096 -0.000023735 -0.000020384 0.000013147 -0.000040325 0.000015669 0.000026575 0.000037896 0.000020306 -0.000025386 -0.000057909 -0.000010299 0.000016587 0.000030748 -0.000010072 0.000026827 0.000040043 -0.000011022 -0.000023944 -0.000026437 -0.000009165 -0.000012841 0.000019717 0.000046528 0.000059048 -0.000025280 0.000060351 -0.000065775 0.000013095 -0.000021164 -0.000010451 0.000003924 0.000033211 -0.000027474 -0.000001023 0.000020266 -0.000013814 0.000007314 -0.000037177 -0.000013159 -0.000020980 -0.000022747 0.000001869 -0.000001131 0.000032659 0.000026649 0.000003680 0.000020916 0.000017958 0.000000520 -0.000033786 0.000016600 376.9256 AuxInfo=1/0/N:11,13,12,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/rA:24ClClClClClClSSNNCCCCCCHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9;s10s11;s10s12;s1s2s3s7;s4s5s6s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000236754 EM64L-G09RevD.01 15-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H8Cl6N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.9256 0 1 AuxInfo=1/0/N:11,13,12,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/rA:24ClClClClClClSSNNCCCCCCHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9;s10s11;s10s12;s1s2s3s7;s4s5s6s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21863.inp" -scrdir="/scratch/" chk=000236754-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 000236754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 35 35 35 35 32 32 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 31.9720718 31.9720718 14.0030740 14.0030740 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 3 3 3 3 3 3 0 0 2 2 0 0 0 0 0 0 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 (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| 0.000128 0.000047 0.023624 0.008178 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.595205e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2229.2590140013 240 512 240 96 96 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 24 24 24 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 0 376.9256 AuxInfo=1/0/N:11,13,12,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/rA:24ClClClClClClSSNNCCCCCCHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9;s10s11;s10s12;s1s2s3s7;s4s5s6s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.064982 0.000000 3.056174 3.029389 0.000000 11.514945 9.340421 9.984251 0.000000 9.342328 7.295269 8.515648 3.064856 0.000000 9.977335 8.506088 8.687054 3.056281 3.029391 0.000000 3.019784 3.171852 3.176777 8.843098 6.708922 7.024667 0.000000 8.842981 6.703774 7.031733 3.019647 3.171912 3.176829 6.344912 0.000000 4.514877 3.498984 3.650765 7.150575 5.222330 5.479703 1.731277 4.618102 0.000000 7.150389 5.217085 5.485848 4.515173 3.502282 3.647854 4.618148 1.731293 2.895070 0.000000 5.351659 4.392742 3.640994 6.800907 5.495195 5.089765 2.798939 4.079269 1.485374 2.467608 0.000000 5.324940 3.599093 4.710788 6.296446 4.041933 5.034977 2.806172 4.025927 1.488620 2.482598 2.542412 0.000000 6.801651 5.489914 5.093788 5.350353 4.398136 3.637952 4.079169 2.798916 2.467593 1.485411 1.541331 2.783047 0.000000 6.294973 4.037377 5.041405 5.327085 3.601844 4.706405 4.026050 2.806249 2.482602 1.488619 2.782877 1.542315 2.542443 0.000000 1.866697 1.877058 1.875903 9.771706 7.792087 8.389827 1.942261 7.023751 2.933392 5.352784 3.684115 3.765282 5.099884 4.542092 0.000000 9.770284 7.787737 8.395684 1.866710 1.877098 1.875878 7.023169 1.942223 5.352465 2.933524 5.100008 4.541726 3.684439 3.765268 8.070412 0.000000 5.266113 4.085374 3.018206 7.143601 6.069929 5.806331 3.236032 4.216557 2.154094 2.724655 1.108398 3.078203 2.180233 2.943546 3.504300 5.580303 0.000000 5.382816 5.042108 3.754918 7.511525 6.286133 5.468616 2.887412 4.923175 2.120217 3.424219 1.104362 3.412819 2.175122 3.859725 3.944932 5.808962 1.789696 0.000000 6.064230 4.598225 5.673870 5.907688 3.406456 4.392184 3.352650 4.078374 2.140308 2.756612 3.084199 1.108124 2.949346 2.179161 4.657194 4.102610 3.854533 3.789222 0.000000 4.859735 2.948426 4.735063 7.053967 4.592115 6.007706 2.829103 4.882418 2.127085 3.433324 3.404442 1.102459 3.855463 2.173175 3.469989 5.376985 3.771312 4.228904 1.792093 0.000000 7.143926 6.065756 5.809233 5.264268 4.092227 3.013544 4.216237 3.235797 2.724644 2.154173 2.180205 2.943987 1.108395 3.078505 5.580032 3.504499 3.095735 2.496555 2.700429 4.035492 0.000000 7.512969 6.280031 5.472333 5.380693 5.047123 3.754671 4.923071 2.887577 3.424170 2.120259 2.175078 3.859836 1.104365 3.412735 5.808691 3.945745 2.496539 2.506369 4.042201 4.911561 1.789717 0.000000 5.906658 3.400910 4.399651 6.066679 4.600158 5.670220 4.078759 3.352972 2.756665 2.140326 2.949013 2.179177 3.084050 1.108117 4.103259 4.657344 2.699737 4.041837 3.093190 2.485304 3.854634 3.788852 0.000000 7.051599 4.588385 6.014334 4.863229 2.949514 4.730870 4.882470 2.829083 3.433307 2.127062 3.855325 2.173149 3.404553 1.102453 5.377356 3.469940 4.035039 4.911518 2.485256 2.511692 3.771779 4.228927 1.792079 0.000000 C6H8Cl6N2S2 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 0 376.9256 AuxInfo=1/0/N:11,13,12,14,15,16,1,2,3,4,5,6,9,10,7,8/E:(1,2,3,4)(5,6)(7,8,9,10,11,12)(13,14)(15,16)/rA:24ClClClClClClSSNNCCCCCCHHHHHHHH/rB:;;;;;;;s7;s8;s9;s9;s10s11;s10s12;s1s2s3s7;s4s5s6s8;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6179535 0.0885715 0.0878600 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= 10440 NPrTT= 46712 LenC2= 7981 LenP2D= 22611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 3.27D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 209 210 210 210 210 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -3897.93461836061 -3897.09854000834 0.836078352268 -3898.00855470617 -0.910014697827 -3898.13557243898 -0.127017732812 -3898.19992990738 -0.064357468399 -3898.20818656947 -0.008256662089 -3898.20993040962 -0.001743840155 -3898.20997644728 -0.000046037654 -3898.20998207188 -0.000005624600 -3898.20991543545 0.000066636432 -3898.20991531013 0.000000125313 -3898.20991445515 0.000000854980 -3898.20991608060 -0.000001625447 -3898.20991610690 -0.000000026300 -3898.20991610910 -0.000000002201 -3898.20991610940 -0.000000000298 -3898.20991610947 -0.000000000073 -3898.20991610944 0.000000000030 -3898.20991611 18 3.886733537108e+03 -1.370514716017e+04 3.690944692952e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390962. IVT= 194662 IEndB= 194662 NGot= 939524096 MDV= 521131775 LenX= 521131775 LenY= 521073734 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= 28920 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425203948. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.84D-14 1.33D-09 XBig12= 5.87D+02 1.22D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.84D-14 1.33D-09 XBig12= 1.68D+02 2.03D+00. 72 vectors produced by pass 2 Test12= 1.84D-14 1.33D-09 XBig12= 7.45D-01 1.01D-01. 72 vectors produced by pass 3 Test12= 1.84D-14 1.33D-09 XBig12= 1.89D-03 5.16D-03. 70 vectors produced by pass 4 Test12= 1.84D-14 1.33D-09 XBig12= 4.03D-06 1.95D-04. 16 vectors produced by pass 5 Test12= 1.84D-14 1.33D-09 XBig12= 6.48D-10 3.20D-06. 3 vectors produced by pass 6 Test12= 1.84D-14 1.33D-09 XBig12= 8.07D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 377 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.671 -0.004 146.769 -5.797 0.021 142.005 467.707 0.000 285.235 -8.153 0.045 291.156 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1549.600S 2017-12-15T19:59:19.000+01:00 -100.73459 -100.73458 -100.73245 -100.73241 -100.73018 -100.73014 -88.15150 -88.15149 -14.05713 -14.05713 -10.08668 -10.08668 -9.95945 -9.95936 -9.95765 -9.95756 -9.21302 -9.21302 -9.21100 -9.21095 -9.20878 -9.20874 -7.74988 -7.74987 -7.03953 -7.03952 -7.03732 -7.03727 -7.03518 -7.03514 -7.02495 -7.02495 -7.02453 -7.02452 -7.02306 -7.02301 -7.02261 -7.02256 -7.02078 -7.02075 -7.02035 -7.02032 -5.77456 -5.77455 -5.76941 -5.76940 -5.75724 -5.75723 -0.90135 -0.87340 -0.85716 -0.84819 -0.77348 -0.77346 -0.76919 -0.76912 -0.73400 -0.72974 -0.68439 -0.62610 -0.61450 -0.56915 -0.55793 -0.50905 -0.48698 -0.47968 -0.45653 -0.45532 -0.43363 -0.43102 -0.42915 -0.42905 -0.40745 -0.40373 -0.38277 -0.37677 -0.37594 -0.35992 -0.35905 -0.32870 -0.31394 -0.31358 -0.31248 -0.31178 -0.30033 -0.29789 -0.29329 -0.29205 -0.29051 -0.28966 -0.27586 -0.27584 -0.24544 -0.23960 -0.21771 -0.21122 -0.11397 -0.11396 -0.07331 -0.06812 -0.05091 -0.04970 -0.03883 -0.03694 -0.02151 -0.00934 0.05960 0.08677 0.09563 0.10168 0.10552 0.10644 0.11104 0.13524 0.15902 0.16732 0.17107 0.17712 0.19308 0.19908 0.23174 0.24326 0.27499 0.28322 0.28790 0.28872 0.29359 0.31874 0.31930 0.32343 0.32520 0.33529 0.34972 0.35371 0.37592 0.40944 0.42210 0.43733 0.45873 0.47880 0.50308 0.51009 0.54459 0.55569 0.56170 0.56483 0.56907 0.57625 0.57635 0.57953 0.60627 0.61050 0.61556 0.62431 0.64462 0.65600 0.66999 0.69256 0.69373 0.70706 0.72060 0.72134 0.72704 0.73778 0.74808 0.75834 0.77072 0.78085 0.78359 0.79898 0.83114 0.87188 0.88271 0.88990 0.91730 0.92665 0.94465 0.94545 0.95546 0.95667 0.96012 1.00249 1.07062 1.09351 1.11403 1.12717 1.14342 1.19720 1.22614 1.25291 1.37305 1.52639 5.08341 5.08921 5.11163 5.13164 5.15924 5.16570 5.83282 5.83465 5.83816 5.83855 5.84221 5.84340 5.86360 5.86441 5.88451 5.88537 5.88697 5.88886 5.89066 5.89242 5.89999 5.90642 5.90672 5.90839 7.29520 7.31677 8.50264 8.50993 8.67068 8.67393 8.69106 8.69367 22.38797 22.38823 22.43885 22.54326 22.57918 22.60927 31.41993 31.42434 191.52511 191.54587 217.35997 217.36867 217.54709 217.55075 217.56793 217.57095 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 Cl Cl Cl Cl Cl Cl S S N N C C C C C C H H H H H H H H 0.101078 0.078405 0.085693 0.101069 0.078383 0.085662 0.516438 0.516434 -0.511268 -0.511278 -0.300872 -0.315521 -0.300805 -0.315561 -0.628489 -0.628444 0.239227 0.241088 0.248071 0.246153 0.239243 0.241071 0.248050 0.246171 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl Cl Cl Cl S S N N C C C C C C 0.101078 0.078405 0.085693 0.101069 0.078383 0.085662 0.516438 0.516434 -0.511268 -0.511278 0.179443 0.178704 0.179509 0.178660 -0.628489 -0.628444 0.00000 -2.40908644e-04 -2.93116774e-01 1.28158119e-05 2.74670838e+02 -3.79554088e-03 1.46769042e+02 -5.79705160e+00 2.06358334e-02 1.42005306e+02 -12.4174 -3.8312 -0.0016 -0.0015 -0.0015 3.9851 6.9670 20.0583 22.9198 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 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 5.3187 20.0245 21.3390 30.4847 49.6050 95.4095 110.1523 113.7641 138.3534 155.8777 156.6329 177.8814 187.8651 232.0053 244.5038 252.4522 259.5054 262.1696 281.3837 295.5897 310.3897 326.5642 351.5703 351.7405 362.8925 380.5380 471.5134 518.2912 614.5892 633.7285 636.4306 637.9958 651.2511 660.9195 675.0242 675.1637 841.3139 910.7300 921.6078 960.1134 1050.5328 1050.6734 1064.0273 1086.7622 1143.1872 1170.7506 1218.0697 1242.4679 1262.8448 1278.4957 1330.6632 1348.5344 1350.5802 1353.8844 1464.6652 1465.8538 1480.1195 1482.0293 2969.1355 2978.7367 2980.6886 2988.5867 3057.9363 3060.8899 3080.2882 3080.5840 9.9429 30.2078 11.5856 13.9207 19.0606 5.0553 4.6674 8.0560 17.2381 9.7787 4.1600 12.6933 12.1531 14.5452 30.4566 27.1849 16.6761 2.5507 5.0362 5.9036 18.6844 3.3653 7.4311 17.1372 23.9084 13.4489 3.0317 3.7537 2.8528 8.9775 12.4654 12.4862 6.0551 6.9710 10.9812 10.7020 1.5369 3.2386 2.0200 3.2249 2.3741 2.3450 2.1611 2.2079 4.0899 1.9806 1.8585 1.2276 1.4363 1.2191 1.2467 1.3026 1.3747 1.2796 1.0749 1.0815 1.0762 1.0781 1.0679 1.0690 1.0620 1.0633 1.0955 1.1027 1.0948 1.1008 0.0002 0.0071 0.0031 0.0076 0.0276 0.0271 0.0334 0.0614 0.1944 0.1400 0.0601 0.2366 0.2527 0.4613 1.0728 1.0208 0.6617 0.1033 0.2349 0.3039 1.0606 0.2115 0.5412 1.2492 1.8551 1.1474 0.3971 0.5941 0.6349 2.1243 2.9748 2.9944 1.5131 1.7941 2.9481 2.8743 0.6409 1.5827 1.0109 1.7515 1.5437 1.5252 1.4415 1.5364 3.1492 1.5995 1.6246 1.1165 1.3495 1.1740 1.3007 1.3957 1.4774 1.3819 1.3586 1.3692 1.3891 1.3951 5.5466 5.5883 5.5589 5.5953 6.0358 6.0867 6.1200 6.1552 0.9499 0.0718 0.0314 0.4253 0.2517 3.3492 1.7621 0.0504 0.3478 0.6709 12.0340 1.7466 9.4508 3.0765 0.0892 9.5648 0.2627 0.2984 1.2201 0.3555 12.8475 0.2137 1.3049 1.1841 57.9956 2.7703 2.9396 7.6325 18.9631 6.4913 15.0610 335.0584 195.3377 1.4132 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