Gaussian 09 GINC-KIMIK2030 CBGUSER 000180013 EM64L-G09RevD.01 6-Oct-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 309.9617999999998 0 1 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31027.inp" -scrdir="/scratch/" chk=000180013.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 000180013 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 12 13 13 14 14 15 15 15 16 17 17 8 11 16 18 6 7 19 20 8 9 13 14 11 12 21 11 12 15 22 16 23 17 24 25 26 27 18 18 28 1.7172 1.7146 1.715 1.714 1.5034 1.5064 1.113 1.114 1.4021 1.4059 1.4039 1.4042 1.3996 1.3943 1.0909 1.4045 1.4044 1.4885 1.0901 1.3951 1.0929 1.3971 1.0892 1.1023 1.1026 1.0974 1.4005 1.3973 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 6 6 6 7 7 19 5 5 8 5 5 13 1 1 6 6 6 12 11 11 12 2 2 8 9 9 10 7 7 16 7 7 17 10 10 10 25 25 26 3 3 13 14 14 18 4 4 16 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 19 20 19 20 20 8 9 9 13 14 14 6 11 11 12 21 21 12 15 15 8 10 10 10 22 22 16 23 23 17 24 24 25 26 27 26 27 27 13 18 18 18 28 28 16 17 17 111.1161 109.4769 111.8855 110.9427 109.5082 103.688 122.4521 119.5103 118.0374 119.8318 120.2826 119.885 120.9556 118.3009 120.7434 121.2374 119.2482 119.513 118.0155 120.1996 121.7848 119.3572 119.4941 121.1486 120.8159 119.6408 119.5432 119.3692 120.4317 120.1985 120.5242 120.1378 119.3381 111.2811 111.1937 113.0585 106.4631 107.2807 107.2249 119.5823 119.803 120.6147 119.428 120.5193 120.0526 120.0886 119.7325 120.1788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 7 7 19 19 20 20 6 6 19 19 20 20 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 1 1 6 6 6 6 21 21 12 12 15 15 11 11 15 15 11 11 11 12 12 12 7 7 23 23 7 7 24 24 3 3 13 13 14 14 28 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 9 8 9 8 9 13 14 13 14 13 14 1 11 1 11 12 21 12 21 16 23 16 23 17 24 17 24 2 10 2 10 10 22 10 22 2 8 2 8 9 22 9 22 25 26 27 25 26 27 3 18 3 18 18 28 18 28 4 17 4 17 4 16 4 16 -102.125 77.6789 134.9868 -45.2093 20.621 -159.5751 69.7163 -110.5649 -168.2437 11.4751 -54.3906 125.3282 0.4284 -179.6733 -179.3782 0.52 179.82 -0.6132 -0.3675 179.1994 179.645 -0.6502 -0.0749 179.6299 -179.5932 0.3675 0.1254 -179.9138 -0.3316 179.5537 179.7675 -0.3472 0.0345 179.8972 -179.5313 0.3315 179.8896 0.0044 -0.0036 -179.8888 0.1501 -179.7128 -179.9585 0.1786 -59.0445 59.4601 -179.8601 121.0665 -120.4289 0.2508 -179.9727 -0.0162 0.3218 -179.7217 -0.0832 179.9302 179.9557 -0.0308 0.0174 -179.9852 -179.939 0.0584 179.9889 -0.0084 -0.0245 179.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 168 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 28 28 28 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= 50490 LenC2= 8759 LenP2D= 27079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 3.91D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00082 0.00911 0.01426 0.01583 0.01595 0.01750 0.02002 0.02039 0.02057 0.02075 0.02076 0.02086 0.02102 0.02111 0.02113 0.02121 0.02151 0.02228 0.02603 0.03372 0.04911 0.06059 0.07302 0.07313 0.10216 0.13206 0.14083 0.15447 0.15844 0.15956 0.16003 0.16051 0.16099 0.16280 0.17456 0.20990 0.21422 0.22559 0.22862 0.23573 0.24527 0.24601 0.24927 0.25003 0.25163 0.25839 0.26328 0.26962 0.29421 0.31605 0.31958 0.32302 0.32428 0.33400 0.33423 0.33738 0.34002 0.34056 0.34236 0.34480 0.34582 0.34720 0.34804 0.35058 0.35784 0.41864 0.42119 0.42833 0.43076 0.44352 0.45204 0.45694 0.46023 0.46512 0.49345 0.56962 0.63165 RFO could not converge Lambda in 999 iterations. 1 2 0.00001324 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.44577 3.43522 3.42535 3.42240 2.88127 2.88931 2.09063 2.08829 2.67752 2.67952 2.67764 2.67679 2.67303 2.65785 2.07075 2.67830 2.68001 2.86160 2.06980 2.66052 2.06806 2.66746 2.07083 2.08854 2.08861 2.08322 2.66741 2.66292 2.06702 1.99038 1.90041 1.91018 1.89643 1.90272 1.85918 2.15519 2.08686 2.04113 2.10506 2.10714 2.07064 2.08492 2.08099 2.11726 2.12432 2.06724 2.09161 2.03947 2.12855 2.11516 2.09590 2.06457 2.12271 2.12146 2.09185 2.06988 2.10262 2.10162 2.07895 2.11080 2.09294 2.07944 1.94248 1.94285 1.93059 1.86108 1.89263 1.89178 2.06837 2.11252 2.10230 2.09227 2.10879 2.08213 2.12130 2.07414 2.08774 -1.97888 1.16487 2.18334 -0.95609 0.15746 -2.98197 0.80738 -2.36301 2.93054 -0.23985 -1.33304 1.77975 0.01529 -3.13193 -3.12841 0.00756 3.13480 -0.01327 -0.00477 3.13034 3.11061 -0.03388 -0.00277 3.13592 -3.11043 0.02815 0.00292 3.14149 -0.01064 3.13078 3.13657 -0.00519 -0.00054 -3.14070 -3.13556 0.00746 3.14113 -0.00029 0.00064 -3.14078 0.00311 -3.13990 -3.13958 0.00060 -1.03613 1.03745 -3.14135 2.10662 -2.10299 0.00140 -3.14095 0.00196 0.00351 -3.13676 -0.00224 -3.14146 -3.14084 0.00313 -0.00399 -3.14146 3.13625 -0.00123 -3.13623 0.00136 0.00303 3.14061 -0.00006 -0.00002 0.00006 0.00005 0.00007 -0.00002 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00008 0.00018 0.00006 0.00000 0.00003 0.00000 0.00008 0.00001 0.00006 0.00004 -0.00004 0.00003 0.00001 0.00002 0.00002 0.00012 0.00007 0.00002 0.00001 0.00003 0.00000 -0.00003 0.00002 -0.00003 0.00003 -0.00006 0.00003 -0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00007 -0.00004 -0.00004 0.00000 0.00002 -0.00003 0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 0.00006 -0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00008 -0.00006 -0.00007 -0.00005 -0.00005 -0.00003 0.00002 0.00000 0.00004 0.00002 0.00000 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00005 -0.00002 -0.00003 0.00004 0.00005 0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.44577 3.43522 3.42535 3.42240 2.88127 2.88931 2.09063 2.08829 2.67753 2.67952 2.67764 2.67679 2.67303 2.65785 2.07075 2.67830 2.68001 2.86160 2.06980 2.66052 2.06806 2.66746 2.07083 2.08854 2.08861 2.08322 2.66742 2.66292 2.06702 1.99038 1.90041 1.91018 1.89643 1.90272 1.85918 2.15518 2.08686 2.04113 2.10506 2.10713 2.07064 2.08492 2.08099 2.11726 2.12432 2.06724 2.09161 2.03947 2.12855 2.11516 2.09590 2.06457 2.12271 2.12145 2.09185 2.06988 2.10262 2.10162 2.07894 2.11080 2.09294 2.07944 1.94248 1.94285 1.93059 1.86108 1.89263 1.89178 2.06837 2.11252 2.10230 2.09227 2.10879 2.08213 2.12130 2.07414 2.08774 -1.97888 1.16487 2.18335 -0.95609 0.15746 -2.98197 0.80738 -2.36301 2.93054 -0.23985 -1.33304 1.77975 0.01529 -3.13193 -3.12841 0.00756 3.13480 -0.01327 -0.00477 3.13034 3.11062 -0.03388 -0.00277 3.13592 -3.11043 0.02814 0.00292 3.14149 -0.01064 3.13078 3.13657 -0.00520 -0.00054 -3.14070 -3.13556 0.00746 3.14113 -0.00029 0.00065 -3.14078 0.00311 -3.13990 -3.13958 0.00060 -1.03613 1.03745 -3.14135 2.10662 -2.10298 0.00140 -3.14095 0.00196 0.00351 -3.13676 -0.00224 -3.14146 -3.14084 0.00313 -0.00399 -3.14147 3.13625 -0.00123 -3.13623 0.00136 0.00303 3.14062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000036 0.000043 0.000013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.076148e-11 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 R25 R26 R27 R28 R29 1 2 3 4 5 5 5 5 6 6 7 7 8 9 9 10 10 10 12 13 13 14 14 15 15 15 16 17 17 8 11 16 18 6 7 19 20 8 9 13 14 11 12 21 11 12 15 22 16 23 17 24 25 26 27 18 18 28 1.8234 1.8178 1.8126 1.8111 1.5247 1.529 1.1063 1.1051 1.4169 1.4179 1.4169 1.4165 1.4145 1.4065 1.0958 1.4173 1.4182 1.5143 1.0953 1.4079 1.0944 1.4116 1.0958 1.1052 1.1052 1.1024 1.4115 1.4092 1.0938 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-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 A45 A46 A47 A48 6 6 6 7 7 19 5 5 8 5 5 13 1 1 6 6 6 12 11 11 12 2 2 8 9 9 10 7 7 16 7 7 17 10 10 10 25 25 26 3 3 13 14 14 18 4 4 16 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 19 20 19 20 20 8 9 9 13 14 14 6 11 11 12 21 21 12 15 15 8 10 10 10 22 22 16 23 23 17 24 24 25 26 27 26 27 27 13 18 18 18 28 28 16 17 17 114.0403 108.8855 109.4452 108.6576 109.018 106.5229 123.4833 119.5682 116.9484 120.6108 120.7301 118.639 119.4572 119.232 121.31 121.7144 118.4443 119.8403 116.8533 121.957 121.1898 120.0865 118.2913 121.6222 121.5504 119.854 118.5955 120.471 120.4138 119.115 120.94 119.9167 119.1431 111.2961 111.317 110.6146 106.6318 108.4395 108.391 118.5088 121.0383 120.4528 119.8782 120.8245 119.2971 121.5415 118.8394 119.6188 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 7 7 19 19 20 20 6 6 19 19 20 20 5 5 9 9 5 5 8 8 5 5 14 14 5 5 13 13 1 1 6 6 6 6 21 21 12 12 15 15 11 11 15 15 11 11 11 12 12 12 7 7 23 23 7 7 24 24 3 3 13 13 14 14 28 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 9 8 9 8 9 13 14 13 14 13 14 1 11 1 11 12 21 12 21 16 23 16 23 17 24 17 24 2 10 2 10 10 22 10 22 2 8 2 8 9 22 9 22 25 26 27 25 26 27 3 18 3 18 18 28 18 28 4 17 4 17 4 16 4 -113.3816 66.7422 125.0963 -54.7799 9.0221 -170.8541 46.2597 -135.3906 167.9077 -13.7425 -76.3777 101.972 0.8762 -179.4463 -179.2446 0.4329 179.6109 -0.7605 -0.2732 179.3554 178.2251 -1.9413 -0.1586 179.6749 -178.2145 1.6126 0.1673 179.9943 -0.6094 179.3806 179.7124 -0.2976 -0.0309 -179.949 -179.6545 0.4275 179.9733 -0.0169 0.0368 -179.9534 0.1782 -179.9028 -179.8848 0.0343 -59.366 59.4416 -179.9858 120.7002 -120.4922 0.0804 -179.9635 0.1123 0.2008 -179.7234 -0.1284 -179.9925 -179.9567 0.1791 -0.2286 -179.9926 179.6937 -0.0703 -179.6927 0.0777 0.1735 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.054399 0.000000 5.524618 7.310270 0.000000 7.653221 9.474838 3.112170 0.000000 3.098835 5.236386 5.207741 6.017279 0.000000 2.718739 4.003829 5.622744 6.712454 1.503393 0.000000 3.880838 6.015976 3.994641 4.510873 1.506425 2.482197 0.000000 1.717186 2.692908 5.774755 7.439917 2.547215 1.402110 3.450290 0.000000 4.005398 4.493236 6.356037 7.017199 2.513770 1.405909 3.199691 2.407415 0.000000 4.001290 2.698792 7.264991 8.603479 4.345869 2.842885 5.083515 2.442374 2.433696 0.000000 2.680798 1.714571 6.617702 8.344664 3.828862 2.435425 4.646406 1.399641 2.778724 1.404481 0.000000 4.504960 3.990371 7.127591 7.966092 3.806184 2.440079 4.461372 2.788437 1.394349 1.404401 2.407877 0.000000 3.679037 5.835446 2.692512 4.003035 2.518830 3.131895 1.403932 3.618622 3.999984 5.371182 4.740693 5.035502 0.000000 5.264568 7.251056 4.502763 3.990666 2.524788 3.496901 1.404222 4.672469 3.772226 5.951636 5.765772 5.061001 2.430522 0.000000 5.181089 3.004407 8.381710 9.782788 5.834316 4.331232 6.527785 3.801303 3.806685 1.488465 2.508231 2.527850 6.726321 7.354486 0.000000 4.962540 6.947919 1.714981 2.702966 3.796679 4.406914 2.416269 4.913389 5.062192 6.430176 5.911846 6.033003 1.395069 2.787792 7.698615 0.000000 6.234138 8.176612 4.000324 2.695516 3.811645 4.682309 2.432426 5.740295 4.893959 6.928455 6.766990 6.062179 2.813386 1.397130 8.258189 2.425145 0.000000 6.104212 8.039681 2.700010 1.713993 4.303294 5.048230 2.796884 5.835869 5.442529 7.135906 6.825846 6.489177 2.428494 2.413046 8.410576 1.400495 1.397303 0.000000 3.999372 5.990088 6.113962 6.497529 1.112986 2.148196 2.169476 3.340146 2.716361 4.818632 4.504966 4.063656 3.437482 2.627682 6.280129 4.579341 4.019305 4.813060 0.000000 2.612727 5.231731 5.326702 6.471757 1.113962 2.179362 2.151976 2.704301 3.428412 4.887653 4.089339 4.599799 2.781475 3.276524 6.349206 4.104345 4.463369 4.789562 1.751120 0.000000 4.876924 5.584104 6.577460 6.739384 2.703102 2.159949 3.166123 3.397451 1.090905 3.416851 3.869580 2.152426 4.205730 3.316881 4.678699 5.116363 4.426615 5.211981 2.565664 3.753160 0.000000 5.595079 4.858894 7.857715 8.406847 4.666640 3.421986 5.212064 3.878518 2.153166 2.161146 3.399578 1.090142 5.855680 5.585256 2.744300 6.730554 6.504695 7.024084 4.770850 5.544372 2.470900 0.000000 2.825574 5.057192 2.844485 4.864964 2.731316 3.063725 2.172467 3.108247 4.145881 5.066800 4.205502 5.019689 1.092850 3.424186 6.370184 2.162007 3.906219 3.418566 3.799536 2.703129 4.607288 5.952695 0.000000 5.760701 7.650490 5.591995 4.847049 2.734409 3.696727 2.166611 5.018569 3.744268 6.112402 6.069383 5.064220 3.418804 1.089245 7.504849 3.877031 2.151672 3.397722 2.377376 3.549466 3.050910 5.470424 4.326747 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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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74382 1.22404 0.97464 1.00912 1.08948 0.92227 1.80180 1.78881 1.79841 0.22702 0.22781 0.22751 0.91547 0.75341 0.87006 0.90276 0.63272 0.85749 0.74382 1.22404 0.97454 1.00937 1.09057 0.91646 1.79771 1.78872 1.80258 0.22737 0.22784 0.22716 0.86356 0.75215 0.92341 0.82189 0.62967 0.93503 0.74382 1.22404 0.97449 1.00960 1.09051 0.91813 1.80227 1.78857 1.79809 0.22698 0.22799 0.22754 0.92186 0.74886 0.86607 0.91388 0.63328 0.85152 0.74382 1.22404 0.97442 1.00975 1.08977 0.91713 1.78865 1.80386 1.79646 0.22808 0.22677 0.22769 0.74864 0.94319 0.84524 0.64134 0.93482 0.81905 1.17417 0.81413 0.71434 0.76324 0.86548 0.95278 0.89620 0.07008 0.36396 0.16329 1.17435 0.81391 0.75567 0.32853 0.86651 0.89879 0.83814 -0.05703 -0.35207 0.04315 1.17438 0.81396 0.75952 0.35204 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0.51033 0.21798 0.51836 0.24060 0.50701 0.24578 0.50672 0.24485 0.51342 0.25735 0.51334 0.23064 2.0064 -3.4727 -0.8005 4.0898 -135.7304 -126.6574 -131.3291 -0.2895 8.7518 0.6994 -4.4915 4.5816 -0.0901 -0.2895 8.7518 0.6994 95.1682 -124.0564 -31.2621 -0.3230 -65.9172 4.1136 20.2737 -35.6868 -11.3955 -5.2645 -7823.8430 -1661.2670 -1049.6715 -250.7799 437.2987 -241.8931 7.6280 325.8725 8.1878 -1561.7005 -1485.0389 -456.6959 -19.6445 130.6479 -95.3792 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 0 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.216363 0.000000 6.230417 7.676440 0.000000 8.243602 10.181852 3.293549 0.000000 3.170627 5.394563 5.326688 6.181211 0.000000 2.805977 4.138135 5.566941 6.965385 1.524700 0.000000 4.156631 6.347028 4.107128 4.652644 1.528956 2.561597 0.000000 1.823422 2.807748 5.973823 7.883244 2.591515 1.416885 3.638199 0.000000 4.107398 4.612957 5.927598 7.140304 2.543407 1.417941 3.196504 2.416418 0.000000 4.137603 2.784865 6.993775 8.976344 4.417949 2.893937 5.223557 2.472211 2.465131 0.000000 2.800863 1.817841 6.668518 8.822050 3.887154 2.468082 4.833405 1.414508 2.795118 1.417294 0.000000 4.623366 4.091105 6.621756 8.158462 3.850929 2.466874 4.504658 2.800215 1.406473 1.418201 2.415757 0.000000 4.209286 6.155608 2.775569 4.128195 2.559643 3.053537 1.416946 3.779333 3.651574 5.236994 4.810048 4.704708 0.000000 5.458870 7.715524 4.622266 4.100471 2.560773 3.754305 1.416497 4.961045 4.127165 6.395971 6.140856 5.483192 2.436835 0.000000 5.356634 3.096512 8.061452 10.197910 5.932014 4.408204 6.693024 3.867904 3.854067 1.514293 2.563922 2.555136 6.601533 7.847633 0.000000 5.518692 7.379210 1.812615 2.819023 3.854970 4.411701 2.452165 5.148154 4.808987 6.401179 6.085132 5.794998 1.407886 2.809960 7.675147 0.000000 6.527538 8.727983 4.120103 2.779864 3.862763 4.929066 2.460688 6.074708 5.185242 7.384663 7.188824 6.448315 2.821558 1.411561 8.774740 2.438086 0.000000 6.554714 8.582613 2.813620 1.811054 4.370456 5.196682 2.841832 6.154090 5.473289 7.388318 7.166667 6.584860 2.447241 2.441315 8.699162 1.411534 1.409159 0.000000 3.969015 6.071205 6.210635 6.616105 1.106313 2.154205 2.154972 3.318750 2.792292 4.873144 4.509531 4.133604 3.445060 2.626152 6.356269 4.602580 4.033176 4.842134 0.000000 2.567932 5.317975 5.603501 6.608175 1.105077 2.160495 2.158720 2.683603 3.444467 4.919509 4.091729 4.622218 2.965408 3.151028 6.412313 4.247529 4.385643 4.829199 1.772150 0.000000 4.970970 5.708718 5.974926 6.685701 2.716603 2.165975 3.057443 3.409396 1.095792 3.452255 3.890877 2.170871 3.708551 3.635626 4.725276 4.682397 4.630755 5.081488 2.681791 3.776880 0.000000 5.718643 4.951773 7.158079 8.510284 4.713854 3.453011 5.220091 3.895473 2.170602 2.167459 3.409652 1.095289 5.423148 6.030754 2.746992 6.366948 6.896679 7.047557 4.865220 5.579015 2.496957 0.000000 3.531834 5.238630 2.876869 4.982136 2.774837 2.811909 2.185271 3.147497 3.529290 4.614500 4.056886 4.355013 1.094371 3.435791 5.915783 2.163131 3.915777 3.431414 3.819597 3.025560 3.891424 5.170608 0.000000 5.826825 8.122735 5.718100 4.947657 2.768596 4.046787 2.180747 5.317828 4.362444 6.731462 6.512115 5.752755 3.433958 1.095836 8.190742 3.905741 2.167940 3.428649 2.380403 3.334434 3.764684 6.256407 4.349552 0.000000 5.541240 2.997268 8.980421 11.117937 6.421489 4.920019 7.362320 4.228957 4.504482 2.174909 2.889834 3.291067 7.377723 8.527509 1.105207 8.534892 9.551086 9.555720 6.770192 6.792434 5.404714 3.521659 6.676646 8.783668 0.000000 5.536388 2.999205 7.863276 10.268496 6.426199 4.921916 7.052315 4.229244 4.504870 2.175203 2.890666 3.290141 6.741619 8.275064 1.105247 7.726603 9.100024 8.856188 6.995674 6.840439 5.402597 3.519562 5.941440 8.738550 1.772655 0.000000 6.261000 4.195176 8.401874 10.339491 6.389698 4.901728 7.050554 4.636398 4.047790 2.164216 3.468175 2.643106 7.002677 8.083463 1.102390 7.985676 8.953040 8.910002 6.709690 7.011765 4.723258 2.371118 6.429284 8.390926 1.790948 1.790434 0.000000 7.523319 9.765214 4.979314 2.888098 4.743615 5.868099 3.454351 7.071633 6.039159 8.329089 8.190251 7.310872 3.915343 2.184324 9.709824 3.425945 1.093822 2.165798 4.724908 5.255894 5.362257 7.676448 5.009500 2.505776 10.480295 10.080019 9.825888 0.000000 0.5257447 0.1246041 0.1230902 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= 219 219 219 219 219 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 50490 LenC2= 8632 LenP2D= 26653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2378.25756230592 -2378.25628464231 0.001277663613 -2378.52948190837 -0.273197266058 -2378.55545751409 -0.025975605729 -2378.63076781165 -0.075310297558 -2378.63208047368 -0.001312662024 -2378.63240829047 -0.000327816798 -2378.63250319798 -0.000094907510 -2378.63250477760 -0.000001579615 -2378.63261888462 -0.000114107021 -2378.63261907187 -0.000000187254 -2378.63261887115 0.000000200726 -2378.63261931838 -0.000000447232 -2378.63261932526 -0.000000006876 -2378.63261932592 -0.000000000660 -2378.63261932593 -0.000000000016 -2378.63261932591 0.000000000025 -2378.63261933 17 2.371916968202e+03 -9.057160345193e+03 2.589804137848e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.89385490e-01 -1.36627897e+00 -3.14925133e-01 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 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016966206 0.040724047 -0.025809506 0.028431194 0.040862388 0.006955289 -0.009417451 0.042396120 0.021640678 -0.041535782 -0.002362995 0.026133625 -0.001539261 -0.000593144 -0.021016092 0.001421261 -0.003319218 -0.005074384 0.001318787 -0.002746165 -0.007151071 0.007592657 -0.028152481 0.014388396 -0.003976149 -0.004656231 -0.000869132 0.000546552 -0.003825332 0.001725473 -0.014889438 -0.029263198 -0.000906165 0.001512674 -0.004667389 0.003023245 0.003643902 0.000832352 -0.001286771 0.001036486 -0.004248713 -0.002169548 0.012406328 0.000677367 0.008788926 0.010082652 -0.021475590 -0.014078249 -0.002405404 -0.006699693 -0.000342741 0.022107684 -0.004833785 -0.016160020 -0.001353567 0.000916757 0.006019078 0.002511132 -0.001388514 0.006344508 -0.002286523 -0.002259090 -0.001317919 0.002090124 -0.002105940 0.002031792 -0.000560563 0.001085085 0.000144883 0.001336706 -0.003057423 -0.002639408 0.002211254 0.001441382 -0.000752505 0.000622310 0.002109285 0.001448034 -0.001870685 -0.004365843 0.000052967 -0.002070674 -0.001024039 0.000876618 0.042396120 0.013232116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2378.65519700626 -2378.65519775191 -0.000000745647 -2378.65558063530 -0.000382883394 -2378.65558127663 -0.000000641329 -2378.65558096144 0.000000315194 -2378.65558137437 -0.000000412933 -2378.65558138035 -0.000000005982 -2378.65558138056 -0.000000000211 -2378.65558138058 -0.000000000013 -2378.65558138065 -0.000000000073 -2378.65558138 10 2.370687982342e+03 -8.955433310091e+03 2.539653801428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777320. IVT= 182862 IEndB= 182862 NGot= 939524096 MDV= 574071329 LenX= 574071329 LenY= 574017064 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 V V V V V V V -100.719227 -100.716198 -100.714027 -100.712995 -9.987079 -9.984614 -9.984044 -9.983736 -9.947158 -9.946674 -9.942403 -9.935926 -9.931547 -9.929709 -9.928166 -9.927698 -9.927637 -9.907885 -9.198174 -9.195163 -9.192950 -9.191928 -7.024076 -7.021122 -7.019055 -7.018036 -7.010248 -7.009643 -7.007312 -7.006501 -7.004913 -7.004321 -7.003919 -7.003269 -0.843091 -0.838022 -0.791877 -0.784105 -0.781661 -0.773164 -0.733016 -0.701755 -0.687595 -0.676707 -0.657936 -0.615774 -0.576283 -0.561420 -0.551271 -0.534708 -0.474585 -0.464650 -0.463057 -0.448319 -0.425171 -0.418798 -0.404300 -0.399621 -0.399248 -0.393082 -0.392631 -0.377795 -0.372055 -0.361991 -0.355898 -0.342103 -0.340567 -0.335045 -0.327114 -0.304286 -0.302147 -0.301629 -0.296363 -0.288710 -0.286271 -0.268361 -0.267340 -0.242105 -0.232972 -0.231223 -0.224112 -0.065050 -0.064482 -0.063650 -0.055834 -0.050511 -0.047002 0.006139 0.010584 0.064156 0.070340 0.088793 0.094377 0.099182 0.109194 0.125533 0.126153 0.134133 0.138099 0.146819 0.151558 0.157331 0.166794 0.183014 0.184281 0.200948 0.205078 0.219742 0.227295 0.228232 0.235799 0.253944 0.257051 0.271116 0.274210 0.283849 0.302933 0.304083 0.316487 0.328179 0.331280 0.333491 0.336511 0.349689 0.353358 0.354346 0.361694 0.371153 0.373638 0.378559 0.386062 0.387171 0.392684 0.396786 0.405955 0.411014 0.416737 0.425272 0.431056 0.441779 0.463288 0.484002 0.487657 0.496981 0.510001 0.518448 0.530984 0.539775 0.547146 0.555209 0.587974 0.598782 0.615294 0.623767 0.639348 0.644075 0.661854 0.670519 0.676453 0.684959 0.698490 0.704532 0.714990 0.719327 0.738075 0.758873 0.765461 0.778590 0.798261 0.830372 0.861493 0.874007 0.889482 0.892359 0.905334 0.932880 0.952216 0.961844 0.971153 0.981377 0.994568 1.024573 1.051833 1.058243 1.083321 1.085817 1.116655 1.124579 1.143031 1.163357 1.184321 1.210721 1.266651 1.279445 1.346576 1.372271 1.415579 1.427168 5.848078 5.851053 5.854988 5.865223 5.885111 5.887994 5.888751 5.891289 5.913609 5.914414 5.949305 5.980793 8.736599 8.769860 8.900400 8.935920 22.234123 22.323765 22.511257 22.546386 22.549067 22.557136 22.606804 22.620596 22.649753 22.658465 22.676974 22.687910 22.760495 22.777282 217.631481 217.669233 217.813374 217.852979 137.016811 137.016840 137.016876 137.016860 15.955197 15.955792 15.955017 15.955815 15.955012 15.955645 15.955788 15.954732 15.953415 15.954717 15.954079 15.954636 15.955459 15.955805 21.398291 21.398211 21.398237 21.398229 20.479109 20.478930 20.478763 20.478754 20.497605 20.497795 20.497487 20.497981 20.497772 20.498097 20.497717 20.498119 1.884370 1.936799 2.384703 2.698653 2.302809 2.136021 1.991417 1.803393 1.975288 2.123059 1.738520 1.676555 1.513096 1.710387 1.721797 1.618472 1.427935 1.343236 1.247927 1.475912 1.695903 1.880796 1.329586 1.538449 1.749761 1.243424 1.351499 1.252369 1.214032 1.345374 1.286372 1.572929 1.596804 1.583159 1.612561 1.925330 1.926132 1.830641 1.834034 2.012476 2.274367 2.546476 2.534307 1.504420 1.647139 1.729287 1.686419 1.495064 1.641688 1.568388 2.130331 2.132218 2.571814 2.928558 2.940270 1.704205 1.768748 1.180717 1.163713 1.240623 1.280111 1.227618 1.192460 1.291154 1.222794 1.112622 1.390953 1.395709 0.908731 1.282587 1.172158 1.270512 1.084925 1.240427 1.267560 1.189014 1.397076 1.247198 1.490531 1.335994 1.477466 1.528155 1.714578 1.674706 1.933928 1.876626 1.649060 1.836948 1.799681 1.932479 1.865831 1.771917 2.138579 1.979330 1.843982 1.663251 2.293038 1.891659 1.990658 2.338935 1.981016 1.633955 1.680872 1.756072 1.772161 1.949955 1.961437 2.329250 2.143121 2.500613 2.467320 2.355850 2.045581 2.563043 2.581916 2.341257 3.027965 3.000635 3.078700 2.584184 3.059220 3.052886 3.192173 2.614716 2.799762 2.516060 2.673060 2.940006 3.130093 3.039108 2.765269 2.591169 2.431190 2.435452 2.343215 3.082750 3.057027 2.767343 3.087535 2.938139 2.979365 3.002433 3.063305 2.995177 2.983332 2.973670 2.961428 3.030672 3.099991 2.745271 3.134682 2.878239 2.843848 3.189083 3.251756 3.286108 2.734259 3.305595 3.839517 2.928741 2.884133 2.805074 3.075451 3.006680 16.525209 16.519796 16.518899 16.525387 16.515496 16.547047 16.545841 16.575421 16.578833 16.581759 16.512854 16.507622 34.829901 34.847377 34.909649 34.929577 57.408782 57.404763 57.410599 57.407714 57.414412 57.409827 57.403267 57.397475 57.389958 57.387639 57.397996 57.392843 57.382934 57.385445 561.846862 561.892290 562.045416 562.093453 2.370687982342D+03 PT4848.800S Fri Oct 6 19:58:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H 0.033397 0.044118 0.032498 0.037279 -0.777666 0.690053 0.600931 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-0.08870 -1.99855 1.80393 0.03232 -0.00743 0.01882 -0.01623 -0.00072 0.00179 0.01602 0.03332 -0.05883 0.02242 -0.07881 -0.02133 -0.24152 0.02129 0.14299 0.00574 -0.05146 0.02787 0.00683 -0.06691 -0.04799 -0.14766 -0.04001 -0.03959 -0.01406 0.01041 0.03797 -0.03125 0.07736 -0.03009 -0.05091 0.00459 0.02761 0.00110 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97500 1.00943 1.09238 0.92450 1.80213 1.79085 1.79431 0.22730 0.22823 0.22819 0.91615 0.77187 0.81348 0.93037 0.73384 0.80935 0.74384 1.22401 0.97486 1.00977 1.09243 0.92147 1.79518 1.78925 1.80291 0.22794 0.22839 0.22735 0.82673 0.75127 0.92498 0.81035 0.70316 0.95372 0.74384 1.22401 0.97482 1.00992 1.09249 0.92280 1.80340 1.79165 1.79227 0.22712 0.22832 0.22829 0.93332 0.78070 0.78826 0.95318 0.75263 0.76712 0.74384 1.22401 0.97477 1.01004 1.09211 0.92113 1.78644 1.80330 1.79761 0.22864 0.22729 0.22782 0.71548 0.93033 0.85685 0.64737 0.95928 0.86176 1.17420 0.81411 0.71740 0.73790 0.84846 0.95532 0.89883 0.07362 0.32439 0.16767 1.17438 0.81394 0.75319 0.37612 0.86687 0.87098 0.84641 -0.06356 -0.26968 0.00547 1.17442 0.81400 0.75866 0.37927 0.88153 0.85585 0.83632 -0.08240 -0.14297 -0.04087 1.17445 0.81381 0.73338 0.76436 0.90511 0.82142 0.81586 0.11148 0.08125 0.13897 1.17437 0.81401 0.75210 0.55029 0.88814 0.89553 0.83407 0.15909 0.18372 0.13103 1.17441 0.81395 0.75815 0.37976 0.87676 0.87111 0.82658 -0.01335 -0.20204 -0.01059 1.17444 0.81382 0.73473 0.73596 0.84476 0.80697 0.89499 0.07986 0.04401 0.15369 1.17439 0.81404 0.75272 0.54722 0.87436 0.89016 0.85042 0.13236 0.16039 0.22458 1.17435 0.81396 0.75024 0.55108 0.89784 0.88069 0.84664 0.10088 0.21027 0.11625 1.17438 0.81406 0.75098 0.56351 0.88755 0.87292 0.85641 0.11629 0.20772 0.22757 1.17418 0.81432 0.72306 0.72518 0.88521 0.94256 0.90802 0.16518 0.25190 0.20394 1.17446 0.81391 0.74177 0.67855 0.92738 0.80844 0.81009 -0.02550 0.02868 0.11203 1.17438 0.81408 0.75430 0.51617 0.91719 0.86335 0.83405 0.12657 0.12172 0.06599 1.17445 0.81395 0.74111 0.68312 0.78888 0.90411 0.85522 -0.02654 0.06612 0.12311 0.51049 0.25603 0.50551 0.23557 0.51410 0.24136 0.51491 0.24421 0.50968 0.21811 0.51473 0.24347 0.50533 0.24560 0.50518 0.24470 0.51149 0.26402 0.51086 0.23045 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 26 27 28 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H -0.015231 -0.007595 -0.014168 -0.008062 -0.711895 0.625875 0.566198 -0.360094 -0.382333 0.525258 -0.283219 -0.420640 -0.342203 -0.471402 -0.793542 -0.069816 -0.187795 -0.123545 0.233485 0.258913 0.244534 0.240882 0.272210 0.241805 0.249067 0.250125 0.224496 0.258691 0.00000 7.47641321e-01 -1.51567033e+00 -2.99511954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9003 -3.8524 -0.7613 4.3626 -136.8105 -129.3752 -131.8062 -0.5038 13.9994 2.5271 -4.1465 3.2887 0.8578 -0.5038 13.9994 2.5271 74.8224 -92.7642 -18.2983 -8.6720 -62.9778 3.7862 13.6622 -33.3828 -6.6215 -8.8304 -8454.3665 -1454.8418 -1434.9087 -441.2715 674.4213 -450.7227 42.4607 502.9420 44.7042 -1638.8568 -1654.7422 -462.2585 22.6752 201.5012 -160.9287 0 -2378.6555814 5.825E-9 6.298E-5 -3.0828224,2.445091,0.6377314,-0.3745723,10.4081972,1.8788173 C01 [X(C14H10Cl4)] 0.7476413 -1.5156703 -0.299512 @ 0.000043969 -0.000041945 0.000037341 -0.000027769 -0.000005558 0.000023457 -0.000009726 0.000043088 0.000037133 -0.000051110 0.000017994 0.000000955 -0.000051452 0.000089183 -0.000037523 0.000017527 0.000060298 0.000133071 0.000153764 -0.000054413 0.000037285 -0.000135071 0.000044456 -0.000218920 -0.000079132 -0.000011876 -0.000003474 -0.000117920 -0.000042276 -0.000006282 0.000203309 0.000049589 0.000077277 0.000064571 -0.000024868 -0.000004137 -0.000061938 -0.000068636 -0.000123854 -0.000114663 0.000001868 -0.000005771 0.000045835 -0.000004582 -0.000000157 0.000063059 0.000084141 0.000061644 0.000095959 0.000036002 -0.000087349 -0.000093371 -0.000073709 0.000029601 -0.000009668 0.000039491 -0.000098544 -0.000011239 -0.000021173 0.000036874 -0.000017181 0.000009496 -0.000001693 0.000003694 -0.000000840 0.000016102 0.000051238 -0.000017702 0.000058090 0.000003873 -0.000058212 0.000011020 0.000020080 0.000002868 0.000009224 0.000015640 0.000006848 0.000017895 -0.000003420 -0.000034226 0.000003398 0.000001145 -0.000025308 -0.000002662 309.9617999999998 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000180013 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H10Cl4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 309.9617999999998 0 1 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31980.inp" -scrdir="/scratch/" chk=000180013-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 000180013 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 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000223 0.000068 0.079684 0.031867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.767234e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1666.4358973743 232 520 232 81 81 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 28 28 28 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 0 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.216363 0.000000 6.230417 7.676440 0.000000 8.243602 10.181852 3.293549 0.000000 3.170627 5.394563 5.326689 6.181211 0.000000 2.805977 4.138135 5.566941 6.965385 1.524700 0.000000 4.156631 6.347029 4.107128 4.652644 1.528956 2.561597 0.000000 1.823422 2.807748 5.973823 7.883244 2.591515 1.416885 3.638199 0.000000 4.107399 4.612957 5.927599 7.140304 2.543408 1.417941 3.196505 2.416419 0.000000 4.137604 2.784866 6.993776 8.976344 4.417949 2.893938 5.223557 2.472212 2.465131 0.000000 2.800864 1.817841 6.668519 8.822051 3.887154 2.468082 4.833405 1.414509 2.795118 1.417294 0.000000 4.623366 4.091105 6.621756 8.158462 3.850929 2.466874 4.504658 2.800215 1.406473 1.418201 2.415757 0.000000 4.209287 6.155609 2.775569 4.128194 2.559643 3.053537 1.416947 3.779333 3.651575 5.236995 4.810048 4.704709 0.000000 5.458870 7.715523 4.622266 4.100471 2.560773 3.754305 1.416496 4.961045 4.127166 6.395971 6.140856 5.483192 2.436834 0.000000 5.356635 3.096512 8.061453 10.197910 5.932015 4.408204 6.693025 3.867905 3.854067 1.514293 2.563921 2.555137 6.601533 7.847633 0.000000 5.518692 7.379210 1.812616 2.819023 3.854970 4.411701 2.452165 5.148154 4.808987 6.401179 6.085132 5.794998 1.407885 2.809959 7.675147 0.000000 6.527538 8.727983 4.120104 2.779864 3.862763 4.929066 2.460688 6.074708 5.185242 7.384663 7.188824 6.448315 2.821558 1.411561 8.774741 2.438087 0.000000 6.554714 8.582613 2.813621 1.811053 4.370456 5.196682 2.841832 6.154090 5.473289 7.388319 7.166668 6.584860 2.447241 2.441315 8.699163 1.411535 1.409159 0.000000 3.969015 6.071205 6.210635 6.616105 1.106313 2.154205 2.154972 3.318750 2.792292 4.873145 4.509531 4.133604 3.445060 2.626152 6.356269 4.602580 4.033175 4.842134 0.000000 2.567931 5.317975 5.603501 6.608175 1.105077 2.160495 2.158720 2.683602 3.444468 4.919509 4.091729 4.622218 2.965408 3.151028 6.412313 4.247528 4.385643 4.829200 1.772150 0.000000 4.970970 5.708718 5.974926 6.685700 2.716603 2.165975 3.057443 3.409396 1.095792 3.452256 3.890877 2.170871 3.708552 3.635626 4.725277 4.682397 4.630754 5.081488 2.681791 3.776880 0.000000 5.718643 4.951773 7.158079 8.510284 4.713854 3.453011 5.220091 3.895473 2.170602 2.167459 3.409651 1.095288 5.423148 6.030754 2.746992 6.366949 6.896679 7.047557 4.865220 5.579014 2.496957 0.000000 3.531835 5.238631 2.876869 4.982136 2.774837 2.811909 2.185271 3.147498 3.529291 4.614501 4.056887 4.355013 1.094371 3.435791 5.915783 2.163131 3.915777 3.431414 3.819598 3.025561 3.891424 5.170608 0.000000 5.826825 8.122735 5.718100 4.947657 2.768596 4.046787 2.180747 5.317828 4.362445 6.731463 6.512115 5.752755 3.433958 1.095837 8.190743 3.905741 2.167939 3.428649 2.380403 3.334434 3.764684 6.256408 4.349553 0.000000 5.541240 2.997268 8.980421 11.117937 6.421489 4.920019 7.362321 4.228957 4.504482 2.174909 2.889834 3.291067 7.377723 8.527509 1.105206 8.534892 9.551085 9.555720 6.770192 6.792433 5.404714 3.521658 6.676646 8.783668 0.000000 5.536389 2.999206 7.863277 10.268496 6.426199 4.921917 7.052316 4.229244 4.504870 2.175203 2.890666 3.290141 6.741620 8.275064 1.105247 7.726604 9.100024 8.856188 6.995674 6.840439 5.402597 3.519562 5.941441 8.738551 1.772654 0.000000 6.261001 4.195176 8.401874 10.339491 6.389698 4.901728 7.050554 4.636398 4.047790 2.164216 3.468175 2.643106 7.002677 8.083463 1.102391 7.985676 8.953040 8.910002 6.709690 7.011765 4.723258 2.371118 6.429284 8.390926 1.790948 1.790434 0.000000 7.523319 9.765214 4.979314 2.888098 4.743615 5.868099 3.454350 7.071633 6.039160 8.329089 8.190251 7.310871 3.915342 2.184324 9.709824 3.425945 1.093822 2.165797 4.724908 5.255894 5.362257 7.676449 5.009500 2.505776 10.480295 10.080019 9.825888 0.000000 C14H10Cl4 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 0 0 0 309.9617999999998 AuxInfo=1/0/N:15,12,14,9,17,5,13,10,7,6,18,16,11,8,4,3,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:28ClClClClCC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s5;s5;s1s6;s6;;s2s8s10;s9s10;s7;s7;s10;s3s13;s14;s4s16s17;s5;s5;s9;s12;s13;s14;s15;s15;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5257446 0.1246040 0.1230902 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= 50490 LenC2= 8632 LenP2D= 26653. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.55D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 220 220 220 220 220 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2378.33083985867 -2378.31233372309 0.018506135581 -2378.55912803391 -0.246794310819 -2378.55053468765 0.008593346254 -2378.64269853014 -0.092163842482 -2378.65481465592 -0.012116125783 -2378.65527558832 -0.000460932398 -2378.65544492188 -0.000169333565 -2378.65544820783 -0.000003285948 -2378.65556769609 -0.000119488260 -2378.65556724103 0.000000455059 -2378.65556778037 -0.000000539343 -2378.65556817270 -0.000000392323 -2378.65556819115 -0.000000018454 -2378.65556819428 -0.000000003127 -2378.65556819428 -0.000000000005 -2378.65556819431 -0.000000000030 -2378.65556819 17 2.370687815061e+03 -8.955432632543e+03 2.539653351914e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777696. IVT= 183238 IEndB= 183238 NGot= 939524096 MDV= 574070953 LenX= 574070953 LenY= 574016688 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= 27028 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371603072. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.41D-14 1.15D-09 XBig12= 4.02D+02 9.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.41D-14 1.15D-09 XBig12= 7.29D+01 1.02D+00. 84 vectors produced by pass 2 Test12= 1.41D-14 1.15D-09 XBig12= 5.76D-01 1.15D-01. 84 vectors produced by pass 3 Test12= 1.41D-14 1.15D-09 XBig12= 7.52D-04 3.06D-03. 73 vectors produced by pass 4 Test12= 1.41D-14 1.15D-09 XBig12= 1.29D-07 3.03D-05. 12 vectors produced by pass 5 Test12= 1.41D-14 1.15D-09 XBig12= 2.04D-11 3.18D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.15D-09 XBig12= 3.38D-15 4.72D-09. InvSVY: IOpt=1 It= 1 EMax= 4.67D-15 Solved reduced A of dimension 424 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.940 21.253 168.054 -2.678 -3.282 150.408 394.525 55.132 337.795 -24.507 -14.802 285.846 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1930.800S Fri Oct 6 20:06:53 2017 -100.71923 -100.71620 -100.71403 -100.71300 -9.98708 -9.98461 -9.98405 -9.98374 -9.94717 -9.94668 -9.94241 -9.93592 -9.93154 -9.92971 -9.92818 -9.92771 -9.92764 -9.90789 -9.19817 -9.19517 -9.19295 -9.19194 -7.02408 -7.02113 -7.01905 -7.01804 -7.01025 -7.00964 -7.00732 -7.00651 -7.00491 -7.00432 -7.00393 -7.00328 -0.84309 -0.83802 -0.79188 -0.78411 -0.78166 -0.77316 -0.73302 -0.70176 -0.68760 -0.67671 -0.65794 -0.61577 -0.57628 -0.56142 -0.55127 -0.53471 -0.47458 -0.46465 -0.46306 -0.44832 -0.42517 -0.41880 -0.40430 -0.39963 -0.39925 -0.39309 -0.39263 -0.37780 -0.37206 -0.36199 -0.35590 -0.34211 -0.34057 -0.33505 -0.32712 -0.30429 -0.30215 -0.30163 -0.29637 -0.28871 -0.28627 -0.26836 -0.26734 -0.24210 -0.23298 -0.23122 -0.22411 -0.06505 -0.06448 -0.06365 -0.05584 -0.05051 -0.04700 0.00614 0.01058 0.06416 0.07034 0.08879 0.09437 0.09918 0.10919 0.12553 0.12615 0.13413 0.13811 0.14681 0.15155 0.15733 0.16677 0.18302 0.18429 0.20095 0.20509 0.21973 0.22728 0.22822 0.23578 0.25394 0.25704 0.27112 0.27419 0.28382 0.30293 0.30408 0.31648 0.32817 0.33130 0.33349 0.33649 0.34971 0.35333 0.35437 0.36170 0.37112 0.37365 0.37854 0.38606 0.38717 0.39268 0.39678 0.40594 0.41103 0.41674 0.42528 0.43105 0.44178 0.46330 0.48400 0.48765 0.49697 0.50998 0.51844 0.53098 0.53976 0.54716 0.55521 0.58796 0.59880 0.61530 0.62378 0.63935 0.64409 0.66184 0.67053 0.67645 0.68499 0.69848 0.70454 0.71498 0.71932 0.73806 0.75887 0.76546 0.77859 0.79825 0.83035 0.86148 0.87399 0.88948 0.89234 0.90532 0.93287 0.95222 0.96184 0.97113 0.98135 0.99456 1.02459 1.05184 1.05825 1.08329 1.08580 1.11663 1.12457 1.14303 1.16337 1.18431 1.21073 1.26668 1.27943 1.34658 1.37227 1.41558 1.42716 5.84811 5.85108 5.85498 5.86524 5.88513 5.88799 5.88873 5.89129 5.91361 5.91441 5.94934 5.98081 8.73660 8.76985 8.90040 8.93591 22.23412 22.32376 22.51126 22.54638 22.54906 22.55713 22.60680 22.62059 22.64975 22.65846 22.67698 22.68790 22.76050 22.77727 217.63148 217.66923 217.81337 217.85298 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 26 27 28 Cl Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H -0.015248 -0.007586 -0.014194 -0.008108 -0.711873 0.625914 0.565998 -0.360060 -0.382352 0.525223 -0.283357 -0.420535 -0.342112 -0.471325 -0.793505 -0.069808 -0.187864 -0.123400 0.233470 0.258953 0.244550 0.240867 0.272192 0.241769 0.249060 0.250114 0.224499 0.258718 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 17 18 Cl Cl Cl Cl C C C C C C C C C C C C C C -0.015248 -0.007586 -0.014194 -0.008108 -0.219450 0.625914 0.565998 -0.360060 -0.137802 0.525223 -0.283357 -0.179668 -0.069921 -0.229555 -0.069832 -0.069808 0.070854 -0.123400 0.00000 5.73863011e-01 -1.41573685e+00 7.82725617e-01 2.43940128e+02 2.12531764e+01 1.68053845e+02 -2.67760716e+00 -3.28226606e+00 1.50407997e+02 -4.8343 -3.8967 -2.8513 0.0024 0.0025 0.0025 4.2995 13.9532 30.8745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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