Gaussian 09 GINC-KIMIK2019 CBGUSER 000126550 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.55870319999985 0 1 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8232.inp" -scrdir="/scratch/" chk=000126550.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000126550 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 35 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 14 14 14 15 16 17 17 17 15 9 10 11 14 12 13 9 12 13 13 16 26 18 19 11 20 21 22 23 15 17 24 25 16 27 28 29 1.7821 1.3455 1.4197 1.4212 1.4225 1.4207 1.2284 1.2335 1.4576 1.4055 1.4194 1.3901 1.3643 1.0157 1.0957 1.0959 1.5166 1.0955 1.0962 1.0955 1.0962 1.476 1.5175 1.096 1.0967 1.3292 1.0824 1.0934 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 9 11 9 9 12 13 13 16 3 3 3 7 7 18 3 3 3 11 11 20 4 4 4 10 10 22 5 5 7 6 6 7 4 4 4 17 17 24 2 2 12 8 8 15 1 1 1 14 14 28 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 14 12 13 13 16 26 26 7 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 7 15 15 7 8 8 17 24 25 24 25 25 12 16 16 15 27 27 14 28 29 28 29 29 111.5149 111.4881 118.4702 116.6699 124.8598 123.7112 118.6507 117.6381 108.6582 110.0679 109.5386 110.0771 109.5185 108.9679 109.0408 109.8975 108.9082 109.9101 109.6938 109.3727 109.0425 109.8712 108.9061 109.9326 109.669 109.4012 126.1706 119.6415 114.1879 123.9237 121.3921 114.6841 109.7217 109.2883 109.963 109.301 110.0886 108.4535 116.4698 122.3242 121.206 121.3509 116.1044 122.5447 110.8182 108.0557 106.7259 111.1135 110.8162 109.1687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 14 14 14 11 11 11 12 12 12 13 13 13 9 9 13 13 9 9 12 12 16 16 26 26 13 13 26 26 3 3 3 20 20 20 21 21 21 5 5 7 7 4 4 4 24 24 24 25 25 25 2 2 12 12 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 9 9 9 10 10 10 11 11 11 14 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 7 18 19 11 20 21 10 22 23 17 24 25 3 18 19 3 18 19 5 15 5 15 6 8 6 8 6 7 6 7 15 27 15 27 4 22 23 4 22 23 4 22 23 2 16 2 16 1 28 29 1 28 29 1 28 29 8 27 8 27 -178.5352 -57.9313 61.8595 -179.9963 -59.4627 60.3306 179.9971 -59.4567 60.3543 -177.3014 62.8663 -56.0754 -90.0019 149.3999 29.616 89.9151 -30.6831 -150.467 0.0488 179.9984 -179.8608 0.0888 -0.021 -179.9752 179.8901 -0.0642 -179.9553 0.0003 0.0452 -179.9993 0.0309 -179.9965 -179.9695 0.0031 -60.8832 178.6083 58.2859 178.5909 58.0824 -62.24 58.3022 -62.2063 177.4713 -0.0494 179.8992 179.9974 -0.054 60.9295 -178.92 -57.3618 -179.2459 -59.0955 62.4628 -60.2208 59.9296 -178.5121 179.9438 -0.027 -0.0017 -179.9726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 174 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7284 LenP2D= 23272. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.91D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00346 0.00398 0.00467 0.00695 0.00838 0.01091 0.01354 0.01409 0.01631 0.01688 0.01926 0.02070 0.02285 0.02629 0.04164 0.04353 0.05224 0.05446 0.05594 0.05934 0.06035 0.06106 0.06340 0.06544 0.07681 0.08881 0.11030 0.11178 0.11399 0.12188 0.13619 0.13927 0.13991 0.14265 0.14986 0.15884 0.16066 0.16157 0.20158 0.21550 0.21629 0.22136 0.22570 0.23970 0.24331 0.24583 0.24807 0.25508 0.25710 0.25981 0.26952 0.29711 0.30769 0.31736 0.32723 0.33718 0.34048 0.34078 0.34170 0.34200 0.34310 0.34460 0.34497 0.34627 0.35186 0.35724 0.36032 0.36355 0.39322 0.41076 0.41972 0.42640 0.44966 0.45254 0.48164 0.50538 0.53420 0.58293 0.62227 0.86416 0.89673 RFO step: Lambda=-4.18934695D-08. 1 2 3 0.00185230 0.00000123 0.00000000 0.00000071 0.00000003 0.00000003 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 A49 A50 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 3.56934 2.63468 2.75020 2.78781 2.77814 2.75515 2.38337 2.37694 2.82097 2.71552 2.68192 2.67001 2.62443 1.93011 2.07698 2.07977 2.88642 2.08660 2.08968 2.10457 2.09946 2.77270 2.87014 2.10946 2.09970 2.58356 2.06346 2.07944 2.07820 2.01442 1.98280 2.04100 2.04468 2.19639 2.16953 2.00182 2.11183 1.92581 1.88285 1.94782 1.85771 1.89901 1.94867 1.94842 1.83006 1.92590 1.91193 1.93268 1.91203 1.87558 1.92302 1.92364 1.92259 1.91674 1.90228 2.12316 2.17905 1.98097 2.17546 2.11456 1.99314 1.89031 1.92585 1.93804 1.88826 1.93401 1.88697 2.04722 2.09668 2.13920 2.08693 2.06202 2.13424 1.94400 1.84035 1.84519 1.94553 1.94457 1.93916 1.94230 -2.31813 -0.17132 1.46122 -2.75329 -0.69591 2.94408 -1.24415 0.85585 -3.02782 1.19150 -0.90051 -1.39522 2.84953 0.74722 1.69863 -0.33980 -2.44211 -0.03014 3.10784 -3.11933 0.01865 0.05322 -3.09535 -3.14088 -0.00626 3.13097 -0.00392 -0.00923 3.13907 -0.00050 3.14002 3.13961 -0.00305 -1.28506 2.90290 0.80756 2.97898 0.88376 -1.21158 0.86823 -1.22699 2.96085 -0.01193 3.11504 3.13341 -0.02281 1.22694 -3.00597 -0.82878 -2.96860 -0.91833 1.25886 -0.90283 1.14744 -2.95856 3.14152 0.00104 0.01495 -3.12553 0.00000 -0.00002 0.00007 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00002 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00001 0.00001 -0.00001 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 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00032 -0.00028 -0.00029 -0.00002 -0.00002 -0.00001 -0.00007 -0.00007 -0.00005 -0.00027 -0.00026 -0.00027 -0.00019 -0.00021 -0.00022 -0.00017 -0.00019 -0.00020 -0.00004 -0.00003 -0.00007 -0.00005 0.00004 0.00002 0.00007 0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00012 0.00011 0.00011 0.00010 0.00008 0.00009 0.00009 0.00008 0.00008 0.00004 0.00005 0.00002 0.00004 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00004 0.00016 0.00003 0.00001 0.00011 -0.00006 -0.00001 -0.00008 0.00014 -0.00009 0.00006 -0.00006 0.00000 -0.00002 -0.00003 0.00004 -0.00001 -0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00006 0.00006 -0.00008 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00029 0.00001 0.00010 0.00007 0.00011 0.00001 -0.00013 0.00009 0.00002 -0.00008 0.00008 -0.00004 -0.00007 -0.00003 -0.00006 0.00010 0.00010 0.00000 0.00005 -0.00005 0.00004 -0.00003 -0.00001 -0.00005 -0.00008 -0.00003 0.00010 -0.00003 0.00008 -0.00002 0.00003 -0.00001 0.00004 0.00005 -0.00009 0.00002 -0.00010 -0.00004 0.00005 -0.00004 0.00010 -0.00013 -0.00017 -0.00023 -0.00065 -0.00070 -0.00063 0.00022 0.00008 0.00014 -0.00048 -0.00054 -0.00057 -0.00077 -0.00049 -0.00072 -0.00044 -0.00015 -0.00038 0.00027 0.00028 -0.00010 -0.00009 -0.00016 -0.00003 0.00021 0.00035 -0.00031 -0.00044 0.00025 0.00012 0.00028 0.00016 -0.00032 -0.00043 -0.00069 -0.00055 -0.00069 -0.00055 -0.00041 -0.00055 -0.00062 -0.00047 -0.00062 -0.00004 -0.00010 -0.00005 -0.00010 0.00057 0.00049 0.00064 0.00051 0.00043 0.00057 0.00066 0.00058 0.00072 -0.00004 0.00008 0.00002 0.00014 0.00007 -0.00003 0.00017 0.00002 0.00001 0.00012 -0.00007 0.00000 -0.00007 0.00015 -0.00010 0.00006 -0.00005 0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 0.00005 0.00004 -0.00007 0.00004 -0.00002 -0.00001 0.00003 0.00000 -0.00029 0.00000 0.00014 0.00005 0.00011 0.00003 -0.00011 0.00006 0.00000 -0.00007 0.00010 -0.00005 -0.00006 -0.00002 -0.00006 0.00008 0.00011 -0.00001 0.00007 -0.00006 0.00004 -0.00002 -0.00001 -0.00006 -0.00008 -0.00002 0.00010 -0.00002 0.00008 -0.00002 0.00002 0.00000 0.00004 0.00005 -0.00009 0.00002 -0.00011 -0.00004 0.00004 -0.00003 0.00010 -0.00045 -0.00045 -0.00052 -0.00067 -0.00072 -0.00064 0.00015 0.00001 0.00009 -0.00076 -0.00080 -0.00083 -0.00097 -0.00070 -0.00094 -0.00060 -0.00034 -0.00057 0.00022 0.00025 -0.00017 -0.00015 -0.00011 -0.00001 0.00028 0.00039 -0.00035 -0.00045 0.00023 0.00013 0.00027 0.00016 -0.00034 -0.00045 -0.00057 -0.00044 -0.00058 -0.00046 -0.00032 -0.00047 -0.00053 -0.00040 -0.00054 0.00000 -0.00005 -0.00003 -0.00007 0.00049 0.00039 0.00054 0.00042 0.00032 0.00047 0.00057 0.00047 0.00062 -0.00003 0.00009 0.00001 0.00013 3.56942 2.63465 2.75037 2.78783 2.77815 2.75527 2.38330 2.37694 2.82089 2.71567 2.68183 2.67007 2.62438 1.93011 2.07696 2.07974 2.88644 2.08660 2.08967 2.10453 2.09945 2.77270 2.87020 2.10943 2.09967 2.58356 2.06347 2.07944 2.07815 2.01438 1.98285 2.04104 2.04461 2.19644 2.16952 2.00181 2.11186 1.92581 1.88257 1.94781 1.85784 1.89906 1.94878 1.94845 1.82995 1.92596 1.91192 1.93261 1.91213 1.87553 1.92296 1.92361 1.92253 1.91683 1.90238 2.12315 2.17912 1.98091 2.17550 2.11454 1.99313 1.89025 1.92577 1.93801 1.88836 1.93399 1.88705 2.04719 2.09670 2.13920 2.08697 2.06207 2.13415 1.94402 1.84024 1.84515 1.94557 1.94454 1.93926 1.94185 -2.31859 -0.17183 1.46055 -2.75401 -0.69655 2.94423 -1.24414 0.85594 -3.02857 1.19070 -0.90135 -1.39619 2.84883 0.74628 1.69802 -0.34014 -2.44269 -0.02992 3.10808 -3.11950 0.01851 0.05311 -3.09536 -3.14060 -0.00587 3.13062 -0.00437 -0.00900 3.13919 -0.00022 3.14019 3.13928 -0.00350 -1.28563 2.90246 0.80698 2.97852 0.88343 -1.21205 0.86770 -1.22739 2.96031 -0.01194 3.11499 3.13338 -0.02287 1.22743 -3.00557 -0.82824 -2.96819 -0.91800 1.25933 -0.90227 1.14792 -2.95794 3.14148 0.00113 0.01496 -3.12540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000012 0.007122 0.001852 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.277182e-08 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 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 14 14 14 15 16 17 17 17 15 9 10 11 14 12 13 9 12 13 13 16 26 18 19 11 20 21 22 23 15 17 24 25 16 27 28 29 1.8888 1.3942 1.4553 1.4752 1.4701 1.458 1.2612 1.2578 1.4928 1.437 1.4192 1.4129 1.3888 1.0214 1.0991 1.1006 1.5274 1.1042 1.1058 1.1137 1.111 1.4673 1.5188 1.1163 1.1111 1.3672 1.0919 1.1004 1.0997 -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 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 A49 A50 9 11 9 9 12 13 13 16 3 3 3 7 7 18 3 3 3 11 11 20 4 4 4 10 10 22 5 5 7 6 6 7 4 4 4 17 17 24 2 2 12 8 8 15 1 1 1 14 14 28 3 4 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 14 12 13 13 16 26 26 7 18 19 18 19 19 11 20 21 20 21 21 10 22 23 22 23 23 7 15 15 7 8 8 17 24 25 24 25 25 12 16 16 15 27 27 14 28 29 28 29 29 115.4175 113.6061 116.9406 117.1514 125.8441 124.3051 114.696 120.9988 110.341 107.8796 111.6016 106.4388 108.8052 111.6508 111.6363 104.8545 110.3461 109.5452 110.7346 109.5512 107.4628 110.1807 110.2162 110.1565 109.8213 108.9926 121.648 124.8504 113.5012 124.6447 121.1555 114.1985 108.3065 110.3432 111.0413 108.1891 110.8104 108.1153 117.2968 120.1309 122.567 119.5721 118.1452 122.2827 111.3828 105.4442 105.7215 111.4709 111.4156 111.1057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 10 10 10 9 9 9 14 14 14 11 11 11 12 12 12 13 13 13 9 9 13 13 9 9 12 12 16 16 26 26 13 13 26 26 3 3 3 20 20 20 21 21 21 5 5 7 7 4 4 4 24 24 24 25 25 25 2 2 12 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 9 9 9 10 10 10 11 11 11 14 14 14 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 11 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 7 18 19 11 20 21 10 22 23 17 24 25 3 18 19 3 18 19 5 15 5 15 6 8 6 8 6 7 6 7 15 27 15 27 4 22 23 4 22 23 4 22 23 2 16 2 16 1 28 29 1 28 29 1 28 29 8 27 8 111.2857 -132.8193 -9.8157 83.7219 -157.752 -39.8726 168.6835 -71.2843 49.0366 -173.4811 68.268 -51.5956 -79.9405 163.266 42.8126 97.3242 -19.4692 -139.9227 -1.727 178.066 -178.7243 1.0687 3.0493 -177.3503 -179.959 -0.3586 179.3911 -0.2247 -0.5287 179.8554 -0.0284 179.9102 179.8866 -0.1748 -73.6284 166.324 46.27 170.6831 50.6355 -69.4185 49.746 -70.3015 169.6444 -0.6836 178.4785 179.5311 -1.3067 70.2985 -172.2293 -47.4857 -170.0884 -52.6162 72.1274 -51.7285 65.7437 -169.5127 179.9956 0.0597 0.8565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.55870319999985 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.202093 0.000000 4.788851 5.431232 0.000000 3.052343 7.813139 2.798194 0.000000 7.317537 2.686719 3.396242 6.013992 0.000000 5.576499 5.405373 3.326243 4.923253 4.689822 0.000000 6.052092 3.635142 2.337490 4.913681 2.349981 2.343116 0.000000 6.419879 3.592863 4.335892 6.316299 4.032120 2.289135 2.365339 0.000000 5.942915 4.856759 1.419655 4.106566 2.840140 2.776019 1.457553 3.691376 0.000000 5.127712 6.732011 1.421186 2.394026 4.442695 4.316294 3.619402 5.666050 2.348418 0.000000 4.321782 7.546246 2.392967 1.422477 5.393489 5.281579 4.726637 6.561695 3.677465 1.516626 0.000000 6.783155 2.399865 3.162481 5.777693 1.228382 3.634990 1.405532 2.805381 2.460317 4.429735 5.424557 0.000000 5.842891 4.172652 3.147888 5.219195 3.647404 1.233487 1.419350 1.390088 2.448706 4.389470 5.389445 2.504112 0.000000 2.720452 8.802175 4.107456 1.420718 7.116128 6.176183 6.186702 7.441786 5.470649 3.679110 2.349991 6.937443 6.457869 0.000000 7.268905 1.345540 4.416694 6.818715 2.341104 4.059884 2.419501 2.348357 3.771235 5.770453 6.659287 1.475967 2.827386 7.893501 0.000000 7.094314 2.343031 4.845915 7.016375 3.541840 3.545311 2.744372 1.364256 4.201700 6.237118 7.103473 2.445013 2.428706 8.084536 1.329176 0.000000 1.782089 9.302406 4.967375 2.403385 7.954258 6.289390 6.738531 7.548028 6.238337 4.792887 3.686627 7.576331 6.704468 1.517490 8.332973 8.297684 0.000000 6.185265 5.661832 2.069669 4.278418 3.824672 2.424914 2.102748 3.910045 1.095716 2.594253 3.993734 3.323137 2.554878 5.695738 4.486014 4.680891 6.360037 0.000000 6.820681 4.881695 2.063248 4.742243 2.495694 3.769496 2.095890 4.424035 1.095876 2.617378 4.004202 2.567712 3.318235 6.064342 4.004745 4.694706 7.005445 1.783853 0.000000 6.122457 6.797096 2.068742 3.343447 4.272273 5.024102 3.948344 6.199031 2.603975 1.095517 2.152193 4.529535 4.950612 4.490777 5.968292 6.618164 5.737914 2.948082 2.391375 0.000000 5.359022 7.334130 2.056970 2.634021 5.138038 4.079659 3.920472 5.796400 2.596220 1.096205 2.149963 4.963016 4.435908 3.965555 6.257847 6.559737 4.903344 2.357035 2.992871 1.788444 0.000000 5.013595 8.541387 3.342471 2.069554 6.263115 6.146332 5.670921 7.569806 4.489455 2.152496 1.095539 6.380530 6.344665 2.604864 7.671328 8.141017 4.018750 4.672520 4.683934 2.474259 2.498014 0.000000 4.406875 7.187282 2.632728 2.058042 5.081126 5.751055 4.834170 6.682096 3.963417 2.149633 1.096184 5.264760 5.641783 2.597693 6.454953 7.029603 3.977354 4.531658 4.173219 2.497512 3.056848 1.788761 0.000000 3.688704 9.695867 4.743337 2.061190 7.830877 6.919223 6.949183 8.344505 6.063427 4.006571 2.623133 7.732499 7.274455 1.096049 8.784307 9.019426 2.145601 6.197563 6.559975 4.688619 4.171591 2.397460 3.004230 0.000000 2.918863 8.545753 4.278610 2.070040 6.914479 6.631840 6.311907 7.607180 5.695222 3.984820 2.579995 6.855252 6.721634 1.096688 7.773277 8.078275 2.156090 6.111326 6.196190 4.658325 4.524523 2.924916 2.341725 1.779049 0.000000 6.599943 4.385147 5.102714 6.812491 5.046888 2.524793 3.295000 1.015741 4.516342 6.383696 7.220817 3.820784 2.077995 7.885530 3.244485 2.044154 7.809981 4.571864 5.319125 7.002686 6.404710 8.216830 7.408236 8.799373 8.120147 0.000000 7.710857 2.640518 5.890321 7.938532 4.452808 4.370387 3.824545 2.081440 5.281107 7.291405 8.101358 3.448495 3.369374 8.940187 2.118097 1.082434 9.043745 5.724474 5.766785 7.691106 7.607358 9.154443 7.995105 9.912138 8.906342 2.312850 0.000000 2.362032 10.166119 5.970577 3.357455 8.864223 7.356555 7.765067 8.533867 7.278831 5.743534 4.505461 8.534934 7.746794 2.166477 9.257369 9.234720 1.093389 7.434991 8.008640 6.626131 5.895189 4.699925 4.672179 2.489172 2.506690 8.775796 9.940349 0.000000 2.344072 9.702872 5.165588 2.655279 8.331878 6.084297 6.867134 7.594197 6.309477 4.914940 4.003533 7.862401 6.689019 2.163183 8.632368 8.491520 1.093945 6.241266 7.133063 5.911190 4.778509 4.244595 4.543472 2.506753 3.069827 7.771288 9.245679 1.782612 0.000000 0.6069002 0.1885343 0.1710739 -18.75764 -14.07930 -14.07349 -10.05920 -10.02804 -10.00251 -9.98794 -9.98033 -9.95112 -9.94863 -9.94672 -9.94506 -9.15749 -6.98327 -6.96932 -6.96886 -1.14766 -1.01634 -0.98750 -0.97361 -0.95870 -0.92365 -0.88004 -0.78688 -0.74661 -0.71541 -0.67981 -0.64843 -0.63097 -0.60403 -0.56448 -0.55520 -0.54887 -0.54578 -0.48223 -0.48125 -0.47074 -0.46571 -0.45070 -0.44106 -0.43730 -0.42740 -0.41041 -0.40891 -0.39098 -0.38636 -0.38327 -0.37403 -0.36924 -0.35431 -0.35217 -0.34001 -0.33568 -0.32868 -0.28356 -0.27166 -0.25887 -0.24933 -0.24257 -0.23942 -0.22825 -0.22060 -0.21292 -0.20477 -0.08007 -0.04118 0.01086 0.01422 0.04770 0.06707 0.06996 0.08056 0.08659 0.09342 0.10506 0.11004 0.11373 0.11869 0.13427 0.14410 0.14988 0.15878 0.16777 0.17550 0.18073 0.18248 0.19071 0.19348 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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 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 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74381 1.22407 0.97357 1.01237 1.08207 0.91911 1.79169 1.79608 1.80089 0.22816 0.22795 0.22771 0.78389 0.83780 0.89756 0.70778 0.82822 0.91992 1.13095 0.86132 1.02801 0.90708 1.29072 1.40548 1.23886 0.41725 0.46963 0.39136 1.13230 0.85940 0.94357 0.89469 0.98471 1.24047 1.22496 0.13912 0.39211 0.40247 1.13230 0.85943 0.94113 0.90139 1.13063 1.06120 1.25799 0.28120 0.25051 0.41106 1.13249 0.85917 0.97631 0.84380 1.19849 1.07843 1.11574 0.40420 0.24274 0.34972 1.13248 0.85921 0.97323 0.84576 1.10666 1.24404 1.04840 0.32382 0.40359 0.28653 1.15920 0.83100 0.82926 0.68626 1.05924 0.98536 1.05627 0.24669 0.13011 0.22618 1.15905 0.83122 0.82952 0.68696 1.06032 1.02567 1.07483 0.21353 0.21996 0.24136 1.17432 0.81423 0.75264 0.60504 0.75538 0.92594 0.92730 0.01287 0.13141 0.13408 1.17431 0.81416 0.74733 0.59515 0.81429 0.88239 0.93417 0.02277 0.11828 0.14632 1.17433 0.81414 0.74842 0.58619 0.91841 0.75201 0.95605 0.10018 0.04396 0.16627 1.17441 0.81410 0.79260 0.19952 0.84067 0.88572 0.81701 0.11489 0.08242 0.13631 1.17439 0.81442 0.79238 0.10404 0.84049 0.84555 0.84476 0.08310 0.17845 0.09814 1.17434 0.81421 0.74877 0.55178 0.81198 0.90463 0.90569 0.08963 0.02961 0.14126 1.17423 0.81413 0.76665 0.26352 0.83610 0.94193 0.80453 0.10222 -0.02006 0.09992 1.17423 0.81420 0.75781 0.43674 0.86433 0.95978 0.83442 0.15372 0.13681 0.13184 1.17430 0.81412 0.72929 0.78031 0.84838 0.84983 0.95905 0.13274 0.10341 0.25208 0.51479 0.25224 0.51583 0.25174 0.52005 0.29423 0.51836 0.27665 0.52068 0.29986 0.51811 0.27182 0.52055 0.28903 0.51843 0.27404 0.48817 0.15517 0.51231 0.21419 0.51293 0.23507 0.51146 0.21540 1.3513 0.2912 -1.9493 2.3897 -79.6767 -98.7965 -112.0813 -25.4330 9.4512 6.6214 17.1748 -1.9450 -15.2298 -25.4330 9.4512 6.6214 10.9525 -29.6856 -12.7205 -61.3757 27.1425 -23.7170 -24.6678 -24.4312 -26.3274 -13.8218 -5038.7542 -1412.0549 -779.7060 -314.5945 47.8934 -346.5797 -75.8685 -107.8291 -44.0733 -1133.4754 -1128.3504 -382.2064 -26.5098 -34.1053 -77.7520 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 0 254.55870319999985 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313726 0.000000 4.905370 5.443785 0.000000 3.236098 7.062294 3.012617 0.000000 5.974476 2.834724 3.217808 4.263454 0.000000 5.613496 5.510847 3.560109 5.715562 4.729024 0.000000 5.266071 3.703713 2.420088 4.427115 2.357442 2.371900 0.000000 7.123519 3.660845 4.470858 6.778017 4.103283 2.327517 2.377890 0.000000 4.109131 4.938475 1.455346 3.066050 2.787210 2.831434 1.492791 3.745062 0.000000 5.177556 5.766886 1.475247 2.417023 3.205690 4.990307 3.447815 5.641040 2.477381 0.000000 4.483942 7.105153 2.484161 1.470126 4.374975 5.790101 4.533076 6.817864 3.229168 1.527426 0.000000 6.077399 2.443960 3.148585 4.830096 1.261223 3.700472 1.436993 2.842554 2.497428 3.674075 4.919471 0.000000 5.860915 4.254120 3.301400 5.544785 3.678294 1.257822 1.419213 1.412911 2.485195 4.587980 5.614884 2.543144 0.000000 2.822462 8.446535 4.243149 1.457964 5.667082 6.627400 5.667639 7.952950 4.243793 3.746583 2.450215 6.193297 6.651866 0.000000 7.331691 1.394215 4.418094 6.296054 2.420419 4.116715 2.428851 2.381584 3.800287 5.028535 6.348643 1.467250 2.859908 7.648621 0.000000 7.774299 2.393033 4.940231 7.109724 3.651318 3.611951 2.781275 1.388790 4.273307 5.842605 7.143546 2.486264 2.477274 8.395209 1.367159 0.000000 1.888815 8.630759 5.083084 2.413197 5.987773 6.821656 5.938632 8.112152 4.645870 4.801145 3.758044 6.456698 6.857079 1.518812 7.843704 8.553178 0.000000 3.663790 5.756406 2.075626 3.419133 3.826383 2.331644 2.089268 3.888068 1.099092 3.263369 3.696025 3.371239 2.491081 4.303196 4.509044 4.710996 4.579626 0.000000 3.583331 5.006420 2.123351 2.444132 2.527051 3.745919 2.121054 4.442302 1.100567 2.520737 3.012295 2.647913 3.304474 3.652335 4.056293 4.760150 3.886889 1.819843 0.000000 6.212395 6.066643 2.056884 3.375738 3.783984 5.519794 4.088933 6.049388 3.338025 1.104180 2.163497 4.217515 5.112343 4.589979 5.416486 6.197310 5.778554 4.088943 3.558225 0.000000 5.335418 5.055308 2.129220 2.594592 2.368020 5.276670 3.320335 5.546933 2.623554 1.105811 2.179869 3.143503 4.644925 4.029554 4.503453 5.513368 4.869090 3.608449 2.343916 1.805340 0.000000 5.270781 7.650130 3.433255 2.128668 4.919934 6.857236 5.459038 7.746468 4.248673 2.178456 1.113689 5.646091 6.609841 2.815303 7.049904 7.951733 4.197206 4.793617 3.935737 2.448859 2.595391 0.000000 4.535475 7.805495 2.642823 2.127056 5.182851 5.705636 4.891154 7.039726 3.517362 2.172129 1.110985 5.527281 5.758328 2.643628 6.918093 7.548452 4.023886 3.701191 3.556972 2.565059 3.091681 1.811058 0.000000 3.798091 9.056557 4.983208 2.122100 6.230931 7.652019 6.538444 8.874174 5.148104 4.202347 2.791774 6.912627 7.607834 1.116278 8.375626 9.221735 2.147401 5.326320 4.509919 4.901938 4.417592 2.700945 3.075468 0.000000 2.946313 8.994243 4.288406 2.126850 6.270664 6.505354 5.909929 8.090208 4.424769 4.011365 2.671228 6.639236 6.722575 1.111111 8.076683 8.688370 2.177261 4.269315 4.082764 4.746879 4.550723 3.149264 2.378704 1.803315 0.000000 7.700244 4.493158 5.228591 7.597057 5.123821 2.494831 3.286700 1.021370 4.537431 6.491105 7.624218 3.863456 2.060433 8.703688 3.311812 2.105472 8.834592 4.491999 5.298990 6.861735 6.486032 8.587613 7.743491 9.665395 8.753851 0.000000 8.800500 2.665257 5.992948 8.190331 4.570005 4.460688 3.872044 2.133478 5.363806 6.873676 8.207729 3.488904 3.439140 9.480800 2.157802 1.091938 9.611357 5.769742 5.839557 7.162971 6.517844 8.990202 8.614603 10.299716 9.779688 2.431461 0.000000 2.425997 9.714638 6.092129 3.381658 7.078653 7.749584 7.006841 9.140374 5.699705 5.784722 4.607708 7.553025 7.869294 2.177415 8.931932 9.619790 1.100393 5.546842 4.977198 6.709714 5.899708 4.920248 4.751194 2.451054 2.572728 9.827698 10.673910 0.000000 2.429550 8.131356 5.266251 2.589430 5.544588 7.021285 5.839469 8.021437 4.704851 4.872292 4.026493 6.135122 6.874313 2.176225 7.481529 8.299543 1.099734 4.827086 3.766470 5.886132 4.688076 4.379604 4.550560 2.579516 3.094806 8.808157 9.326818 1.814331 0.000000 0.6313980 0.2005790 0.1825284 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= 192 192 192 192 192 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 43170 LenC2= 7387 LenP2D= 23702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.94D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1318.98980257110 -1318.61342701260 0.376375558498 -1319.07961501647 -0.466188003872 -1319.30332691665 -0.223711900174 -1319.30780110699 -0.004474190340 -1319.31567806113 -0.007876954139 -1319.31639980217 -0.000721741040 -1319.31655118616 -0.000151383997 -1319.31657574337 -0.000024557209 -1319.31657810088 -0.000002357510 -1319.31667885736 -0.000100756481 -1319.31667912103 -0.000000263667 -1319.31667908915 0.000000031881 -1319.31667917656 -0.000000087412 -1319.31667918935 -0.000000012792 -1319.31667918984 -0.000000000490 -1319.31667918994 -0.000000000098 -1319.31667918999 -0.000000000046 -1319.31667919 18 1.315509694077e+03 -5.803645064279e+03 1.821969736177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.31661969e-01 1.14574143e-01 -7.66928350e-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 29 17 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.026289124 0.024499287 0.014758668 -0.021986953 -0.008387451 0.025366702 -0.001206204 0.018304302 0.024204728 -0.008210603 0.017894817 -0.018730126 0.011945561 -0.046347970 0.010791251 0.020976074 0.006076478 -0.026337787 0.004629777 -0.000426344 -0.012342894 0.001277813 0.006551735 -0.005257158 -0.007054351 -0.003205495 -0.004219778 0.014439457 -0.001342368 -0.003212185 -0.012384425 -0.006360441 0.001105135 -0.021420079 0.030101518 0.007895949 -0.005259267 -0.001966728 0.009794424 0.008267928 0.007766236 0.005108557 0.024245395 -0.018626250 -0.013705166 -0.018454889 0.028115964 0.003411913 0.017741885 -0.016904289 -0.013218116 -0.002071392 0.005585905 -0.008608260 -0.008620008 -0.007188940 0.002407454 0.000142168 -0.012827846 -0.000202196 0.004639339 -0.000693695 -0.010963450 0.006582425 -0.011132979 -0.002967199 -0.002679642 -0.005839721 0.009885785 0.013125696 -0.005607860 -0.001635149 0.000492654 -0.001922019 0.011376266 0.006673821 0.001499857 -0.006462388 -0.005663816 0.003934623 0.003718411 0.004726423 -0.000858952 0.003087896 0.001394336 -0.000691378 -0.005051287 0.046347970 0.013064118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1319.34711057654 -1319.34713076130 -0.000020184760 -1319.34713067471 0.000000086593 -1319.34713088023 -0.000000205524 -1319.34713091296 -0.000000032725 -1319.34713092056 -0.000000007598 -1319.34713092107 -0.000000000512 -1319.34713092116 -0.000000000092 -1319.34713092120 -0.000000000040 -1319.34713092 9 1.314278902852e+03 -5.821433366738e+03 1.831750251117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 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 -100.685342 -24.295523 -18.773593 -18.765714 -18.762195 -18.761094 -14.084980 -14.069360 -10.060131 -10.034293 -10.012827 -9.995258 -9.975567 -9.965255 -9.961677 -9.950283 -9.942037 -9.163938 -6.989804 -6.976070 -6.975823 -1.127053 -1.001517 -0.972229 -0.949617 -0.934229 -0.913138 -0.864047 -0.771701 -0.745499 -0.705000 -0.676978 -0.650652 -0.626197 -0.600085 -0.562056 -0.551504 -0.544895 -0.535458 -0.472409 -0.468222 -0.462525 -0.458329 -0.443324 -0.437208 -0.426796 -0.410653 -0.407475 -0.400800 -0.388333 -0.385768 -0.379751 -0.372951 -0.361757 -0.350890 -0.341969 -0.340869 -0.334817 -0.325844 -0.284276 -0.269579 -0.256431 -0.252364 -0.250756 -0.246250 -0.228992 -0.224106 -0.218801 -0.213139 -0.095108 -0.047586 -0.028888 0.001224 0.035617 0.047806 0.054096 0.073206 0.081980 0.084415 0.089934 0.102927 0.113819 0.122769 0.124500 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01:41:36 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 29 Cl F O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.002643 -0.140673 -0.213795 -0.226841 -0.201090 -0.223708 -0.209572 -0.342422 -0.233215 -0.249174 -0.259954 0.142346 0.224280 -0.171896 0.216841 -0.263871 -0.643514 0.232969 0.232428 0.185717 0.204985 0.179469 0.210068 0.190423 0.207526 0.356660 0.273504 0.252006 0.273147 0.00000 -18.76109 -14.08498 -14.06936 -10.06013 -10.03429 -10.01283 -9.99526 -9.97557 -9.96526 -9.96168 -9.95028 -9.94204 -9.16394 -6.98980 -6.97607 -6.97582 -1.12705 -1.00152 -0.97223 -0.94962 -0.93423 -0.91314 -0.86405 -0.77170 -0.74550 -0.70500 -0.67698 -0.65065 -0.62620 -0.60009 -0.56206 -0.55150 -0.54489 -0.53546 -0.47241 -0.46822 -0.46253 -0.45833 -0.44332 -0.43721 -0.42680 -0.41065 -0.40747 -0.40080 -0.38833 -0.38577 -0.37975 -0.37295 -0.36176 -0.35089 -0.34197 -0.34087 -0.33482 -0.32584 -0.28428 -0.26958 -0.25643 -0.25236 -0.25076 -0.24625 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6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97392 1.01247 1.08194 0.92822 1.79758 1.79312 1.79667 0.22814 0.22855 0.22826 0.85283 0.79567 0.84065 0.87272 0.78825 0.87437 1.13100 0.86130 1.02918 0.91535 1.37068 1.13808 1.40501 0.46160 0.35615 0.49665 1.13238 0.85939 0.94522 0.90056 1.26752 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0.18793 1.17432 0.81425 0.75986 0.46834 0.95721 0.84144 0.81289 0.13569 0.05146 0.21780 1.17444 0.81410 0.73319 0.78403 0.89851 0.84923 0.84549 0.19666 0.18764 0.10322 0.50924 0.23540 0.50585 0.22424 0.51394 0.26988 0.50546 0.23792 0.51219 0.29597 0.51092 0.28197 0.51034 0.29341 0.50998 0.27299 0.48508 0.15899 0.50577 0.21541 0.50887 0.23826 0.50685 0.21546 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 29 Cl F O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.061219 -0.164998 -0.245242 -0.281345 -0.237940 -0.246321 -0.218172 -0.364731 -0.261813 -0.332199 -0.220749 0.198419 0.230872 -0.162690 0.212270 -0.233268 -0.586504 0.255354 0.269912 0.216181 0.256621 0.191839 0.207117 0.196254 0.217034 0.355932 0.278823 0.252870 0.277695 0.00000 4.38547040e-02 3.97427846e-02 2.93729435e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1115 0.1010 0.7466 0.7616 -62.4125 -123.6602 -103.1709 -14.2015 15.1753 0.5432 34.0020 -27.2457 -6.7564 -14.2015 15.1753 0.5432 -114.4464 41.3728 154.2612 -26.7880 24.2316 24.9134 -59.4366 -1.1455 50.3858 17.3128 -4312.0801 -1133.2749 -1179.0332 -384.6222 196.1777 -153.3014 144.6181 88.4403 124.5787 -1111.7892 -1091.0566 -360.4537 49.6131 3.4534 -77.3906 0 -1319.3471309 8.279E-9 2.01E-5 25.2796779,-20.2564856,-5.0231923,-10.5585028,11.2824459,0.4038481 C01 [X(C9H12Cl1F1N2O4)] 0.0438547 0.0397428 0.2937294 @ 0.000007910 0.000005789 0.000000669 0.000009244 0.000015476 -0.000013359 0.000018623 0.000005893 0.000059831 -0.000029829 -0.000001088 0.000014615 -0.000011495 0.000016780 -0.000019409 0.000000903 0.000004027 0.000006219 -0.000005387 0.000026524 -0.000003657 -0.000033742 -0.000009508 0.000028349 -0.000026755 -0.000012737 -0.000116913 0.000003811 -0.000012576 0.000011700 0.000002165 -0.000000839 0.000011709 0.000000795 -0.000035702 0.000010695 0.000045045 -0.000014231 0.000012482 0.000034397 0.000011959 0.000007078 -0.000011916 -0.000016175 -0.000009457 0.000018165 0.000029072 -0.000019325 -0.000009697 -0.000018718 -0.000014131 0.000004795 0.000007699 0.000036197 -0.000002886 0.000004180 0.000012874 -0.000000191 -0.000012383 0.000004597 -0.000001312 -0.000000714 -0.000008312 -0.000010162 -0.000011684 -0.000002375 0.000004026 -0.000010106 -0.000009921 -0.000007729 -0.000004955 0.000001063 -0.000006146 -0.000002955 -0.000002105 0.000004719 0.000006135 -0.000002580 -0.000000239 -0.000000023 0.000004483 0.000003597 0.000013210 0.000002423 -0.000000707 0.000017650 -0.000003442 254.55870319999985 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000126550 EM64L-G09RevD.01 1-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H12ClFN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.55870319999985 0 1 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9911.inp" -scrdir="/scratch/" chk=000126550-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 000126550 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 35 19 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000045 0.072456 0.026858 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.491867e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.0570703855 202 468 202 69 69 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 29 29 29 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 0 254.55870319999985 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.313726 0.000000 4.905370 5.443786 0.000000 3.236099 7.062294 3.012617 0.000000 5.974477 2.834724 3.217808 4.263454 0.000000 5.613497 5.510847 3.560109 5.715562 4.729025 0.000000 5.266072 3.703713 2.420089 4.427115 2.357443 2.371899 0.000000 7.123518 3.660844 4.470858 6.778016 4.103283 2.327517 2.377889 0.000000 4.109131 4.938475 1.455346 3.066050 2.787210 2.831434 1.492791 3.745061 0.000000 5.177556 5.766886 1.475248 2.417022 3.205689 4.990307 3.447815 5.641040 2.477381 0.000000 4.483942 7.105154 2.484161 1.470125 4.374974 5.790101 4.533076 6.817863 3.229168 1.527427 0.000000 6.077399 2.443960 3.148585 4.830095 1.261224 3.700472 1.436993 2.842554 2.497428 3.674074 4.919471 0.000000 5.860915 4.254121 3.301400 5.544784 3.678295 1.257821 1.419212 1.412911 2.485194 4.587980 5.614884 2.543145 0.000000 2.822463 8.446535 4.243149 1.457965 5.667082 6.627400 5.667639 7.952950 4.243793 3.746583 2.450215 6.193296 6.651866 0.000000 7.331691 1.394215 4.418095 6.296053 2.420419 4.116715 2.428851 2.381583 3.800287 5.028534 6.348643 1.467251 2.859908 7.648621 0.000000 7.774299 2.393033 4.940232 7.109725 3.651318 3.611951 2.781276 1.388790 4.273307 5.842605 7.143546 2.486265 2.477275 8.395210 1.367159 0.000000 1.888815 8.630759 5.083084 2.413198 5.987773 6.821656 5.938632 8.112151 4.645870 4.801145 3.758044 6.456698 6.857079 1.518812 7.843704 8.553178 0.000000 3.663789 5.756406 2.075626 3.419132 3.826383 2.331645 2.089268 3.888068 1.099092 3.263369 3.696024 3.371239 2.491081 4.303196 4.509045 4.710997 4.579625 0.000000 3.583331 5.006420 2.123351 2.444132 2.527051 3.745919 2.121054 4.442301 1.100567 2.520737 3.012295 2.647912 3.304474 3.652335 4.056293 4.760150 3.886889 1.819843 0.000000 6.212395 6.066643 2.056884 3.375738 3.783983 5.519793 4.088933 6.049387 3.338025 1.104179 2.163497 4.217514 5.112343 4.589979 5.416486 6.197310 5.778554 4.088943 3.558225 0.000000 5.335418 5.055309 2.129219 2.594592 2.368020 5.276670 3.320335 5.546933 2.623554 1.105810 2.179868 3.143502 4.644924 4.029554 4.503453 5.513368 4.869090 3.608449 2.343916 1.805340 0.000000 5.270781 7.650130 3.433255 2.128667 4.919933 6.857236 5.459038 7.746468 4.248672 2.178456 1.113689 5.646090 6.609841 2.815302 7.049904 7.951733 4.197205 4.793617 3.935736 2.448859 2.595391 0.000000 4.535475 7.805495 2.642822 2.127056 5.182851 5.705635 4.891154 7.039726 3.517362 2.172130 1.110986 5.527281 5.758327 2.643628 6.918093 7.548452 4.023886 3.701190 3.556972 2.565059 3.091681 1.811059 0.000000 3.798091 9.056557 4.983208 2.122101 6.230931 7.652019 6.538445 8.874174 5.148104 4.202348 2.791774 6.912627 7.607834 1.116278 8.375627 9.221735 2.147401 5.326319 4.509919 4.901938 4.417592 2.700945 3.075469 0.000000 2.946313 8.994244 4.288406 2.126850 6.270664 6.505355 5.909929 8.090207 4.424770 4.011365 2.671228 6.639236 6.722575 1.111111 8.076683 8.688371 2.177261 4.269315 4.082765 4.746879 4.550722 3.149263 2.378704 1.803315 0.000000 7.700244 4.493158 5.228591 7.597057 5.123822 2.494830 3.286699 1.021370 4.537431 6.491104 7.624217 3.863457 2.060433 8.703688 3.311812 2.105473 8.834591 4.491999 5.298990 6.861735 6.486031 8.587613 7.743491 9.665395 8.753851 0.000000 8.800501 2.665257 5.992948 8.190331 4.570005 4.460689 3.872044 2.133478 5.363806 6.873676 8.207729 3.488905 3.439141 9.480801 2.157802 1.091938 9.611357 5.769742 5.839557 7.162971 6.517844 8.990202 8.614603 10.299717 9.779688 2.431462 0.000000 2.425997 9.714638 6.092128 3.381658 7.078653 7.749583 7.006841 9.140373 5.699705 5.784722 4.607707 7.553024 7.869293 2.177416 8.931931 9.619790 1.100393 5.546841 4.977198 6.709714 5.899707 4.920248 4.751194 2.451053 2.572728 9.827697 10.673910 0.000000 2.429551 8.131357 5.266251 2.589431 5.544588 7.021286 5.839470 8.021437 4.704852 4.872293 4.026493 6.135122 6.874314 2.176225 7.481529 8.299544 1.099735 4.827086 3.766471 5.886132 4.688076 4.379604 4.550561 2.579515 3.094806 8.808158 9.326819 1.814331 0.000000 C9H12ClFN2O4 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 0 254.55870319999985 AuxInfo=1/0/N:17,14,11,10,16,9,15,12,13,1,2,8,7,5,6,4,3/CRV:5.3,7.3,8.3,9.3,14.1,15.1/rA:29ClFOOO1O1NNCCCC3C3CC3C3CHHHHHHHHHHHH/rB:;;;;;;;s3s7;s3;s4s10;s5s7;s6s7s8;s4;s2s12;s8s15;s1s14;s9;s9;s10;s10;s11;s11;s14;s14;s8;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6313980 0.2005790 0.1825284 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= 8515 NPrTT= 43170 LenC2= 7387 LenP2D= 23702. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 1.94D-03 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 197 197 197 197 197 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1319.02954050666 -1318.51953329806 0.510007208602 -1319.02825178725 -0.508718489187 -1319.33306562090 -0.304813833649 -1319.33111027107 0.001955349829 -1319.32829889177 0.002811379300 -1319.34672490244 -0.018426010673 -1319.34690333351 -0.000178431063 -1319.34692195422 -0.000018620717 -1319.34711215423 -0.000190200002 -1319.34711171753 0.000000436693 -1319.34711265936 -0.000000941832 -1319.34711275201 -0.000000092650 -1319.34711285671 -0.000000104691 -1319.34711286337 -0.000000006667 -1319.34711286424 -0.000000000871 -1319.34711286427 -0.000000000026 -1319.34711286429 -0.000000000021 -1319.34711286432 -0.000000000025 -1319.34711286 19 1.314278906787e+03 -5.821433210760e+03 1.831750120723e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388136. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.11D-09 XBig12= 2.64D+02 8.22D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.02D-14 1.11D-09 XBig12= 1.16D+02 1.79D+00. 87 vectors produced by pass 2 Test12= 1.02D-14 1.11D-09 XBig12= 9.03D-01 1.04D-01. 87 vectors produced by pass 3 Test12= 1.02D-14 1.11D-09 XBig12= 6.66D-04 2.96D-03. 66 vectors produced by pass 4 Test12= 1.02D-14 1.11D-09 XBig12= 1.48D-07 4.10D-05. 11 vectors produced by pass 5 Test12= 1.02D-14 1.11D-09 XBig12= 1.96D-11 5.06D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.11D-09 XBig12= 2.86D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 427 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 155.383 -17.803 141.325 4.896 16.648 100.601 238.750 -47.547 297.923 2.369 79.352 186.365 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1628.900S Sat Jul 1 01:49:18 2017 -100.68533 -24.29553 -18.77359 -18.76570 -18.76219 -18.76110 -14.08498 -14.06936 -10.06014 -10.03429 -10.01284 -9.99527 -9.97557 -9.96525 -9.96167 -9.95029 -9.94204 -9.16393 -6.98980 -6.97606 -6.97581 -1.12706 -1.00152 -0.97223 -0.94962 -0.93423 -0.91314 -0.86405 -0.77170 -0.74550 -0.70500 -0.67698 -0.65065 -0.62620 -0.60009 -0.56205 -0.55151 -0.54490 -0.53546 -0.47241 -0.46822 -0.46253 -0.45833 -0.44333 -0.43721 -0.42680 -0.41065 -0.40748 -0.40080 -0.38833 -0.38577 -0.37975 -0.37295 -0.36175 -0.35089 -0.34197 -0.34087 -0.33482 -0.32585 -0.28428 -0.26958 -0.25643 -0.25236 -0.25075 -0.24625 -0.22899 -0.22411 -0.21879 -0.21313 -0.09511 -0.04759 -0.02888 0.00121 0.03562 0.04780 0.05409 0.07321 0.08198 0.08441 0.08994 0.10294 0.11382 0.12277 0.12453 0.12942 0.14589 0.14900 0.15496 0.16795 0.17350 0.17713 0.18108 0.18823 0.19392 0.20126 0.21391 0.22147 0.22955 0.23507 0.24926 0.26048 0.26099 0.27372 0.28306 0.28879 0.29806 0.30101 0.30799 0.31685 0.32167 0.32979 0.33469 0.34344 0.35497 0.35701 0.37898 0.37971 0.38946 0.39915 0.42092 0.43532 0.44613 0.45134 0.46628 0.49454 0.50576 0.51814 0.52842 0.53962 0.54930 0.60743 0.61723 0.62303 0.67729 0.69930 0.70862 0.72565 0.73871 0.74922 0.76619 0.76961 0.77694 0.80322 0.81344 0.83032 0.84816 0.86340 0.87272 0.87758 0.89024 0.90577 0.91364 0.91655 0.92586 0.93902 0.95896 0.96682 0.99495 1.00198 1.01980 1.03276 1.05208 1.08154 1.08909 1.11153 1.12785 1.14646 1.16670 1.18711 1.18960 1.22883 1.23519 1.24630 1.31460 1.37554 1.52153 1.64897 1.67738 1.71630 1.77134 1.92395 5.90768 5.92445 5.93016 8.65682 22.25021 22.36477 22.44590 22.49335 22.51883 22.52858 22.57241 22.60791 22.62490 31.41598 31.47799 41.50494 41.52527 41.52955 41.55623 52.97083 217.52868 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 29 Cl F O O O O N N C C C C C C C C C H H H H H H H H H H H H -0.061278 -0.164992 -0.245259 -0.281351 -0.238025 -0.246229 -0.218146 -0.364615 -0.261739 -0.332026 -0.221084 0.198557 0.230594 -0.162478 0.212415 -0.233463 -0.586466 0.255314 0.269888 0.216190 0.256566 0.191885 0.207202 0.196227 0.216974 0.355940 0.278864 0.252850 0.277684 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 Cl F O O O O N N C C C C C C C C C -0.061278 -0.164992 -0.245259 -0.281351 -0.238025 -0.246229 -0.218146 -0.008676 0.263462 0.140731 0.178003 0.198557 0.230594 0.250723 0.212415 0.045401 -0.055932 0.00000 5.12927463e-02 -1.84923281e-01 2.30492545e-01 1.55382682e+02 -1.78028423e+01 1.41325261e+02 4.89624820e+00 1.66484216e+01 1.00601344e+02 -4.5823 -3.2133 -0.0006 -0.0004 0.0013 7.5234 14.0016 23.5138 29.4769 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9777 23.2809 29.3968 50.2722 69.0140 84.6600 106.7038 114.9519 153.0757 160.7416 178.6721 268.8320 281.7448 293.1386 301.4611 334.5117 346.5909 393.8369 414.5877 442.7949 458.6379 466.6980 495.1862 540.6482 602.2800 608.8766 620.8643 665.1671 719.3460 738.4903 773.8143 777.1484 804.3130 870.7761 889.9441 908.6205 945.9220 959.8539 972.6970 1006.1143 1039.4032 1047.8687 1072.8353 1102.9971 1106.2780 1161.7475 1171.1365 1179.4878 1212.5644 1223.2389 1230.3734 1265.2198 1296.8863 1299.8962 1319.7103 1337.6121 1350.8734 1367.3312 1397.9538 1403.0879 1432.1302 1435.4763 1446.2071 1452.7710 1457.8828 1471.4759 1599.9860 1664.0261 1668.2162 2904.9998 2926.7896 2981.1984 2990.2063 3011.9311 3063.7853 3066.4934 3084.0404 3144.5247 3147.6240 3196.3444 3566.8980 11.0120 6.9799 6.2038 7.3973 4.8079 7.4165 4.7299 10.4936 7.4453 5.1926 3.0413 3.2251 3.5457 2.9725 8.4875 4.9814 6.2788 5.3228 2.9722 8.5967 2.7945 5.1952 2.5406 5.8848 4.7737 4.9434 1.2660 6.8347 6.0425 9.6677 2.3227 8.5098 3.4758 1.3722 2.4062 2.8817 2.8570 2.2175 2.9970 2.0460 3.4274 2.5262 3.1319 4.1688 2.1848 2.7283 1.4359 1.8792 1.1982 1.2053 4.7973 1.1898 1.1888 1.7048 1.3763 1.2519 1.3311 2.1864 1.4142 1.2837 1.1096 1.2387 1.8648 1.0832 1.1173 1.0848 9.2555 8.4845 5.8783 1.0622 1.0582 1.0962 1.0969 1.0649 1.0575 1.0565 1.1066 1.1112 1.1104 1.0954 1.0787 0.0013 0.0022 0.0032 0.0110 0.0135 0.0313 0.0317 0.0817 0.1028 0.0790 0.0572 0.1373 0.1658 0.1505 0.4545 0.3284 0.4444 0.4864 0.3010 0.9931 0.3463 0.6667 0.3671 1.0135 1.0202 1.0798 0.2875 1.7817 1.8422 3.1064 0.8194 3.0281 1.3248 0.6130 1.1228 1.4017 1.5061 1.2037 1.6707 1.2203 2.1817 1.6343 2.1238 2.9882 1.5754 2.1695 1.1604 1.5403 1.0380 1.0626 4.2788 1.1221 1.1780 1.6973 1.4123 1.3197 1.4311 2.4084 1.6283 1.4890 1.3409 1.5039 2.2980 1.3469 1.3992 1.3839 13.9598 13.8419 9.6384 5.2814 5.3406 5.7400 5.7786 5.6920 5.8483 5.8533 6.2015 6.4739 6.4816 6.5938 8.0861 0.3474 4.0751 2.9161 4.1916 0.7963 3.8367 3.1021 5.1586 4.7408 4.2710 4.6789 7.7589 3.2874 3.8854 1.3474 3.0937 11.3555 16.4134 5.4771 5.8773 7.1477 1.4075 2.3138 25.9823 5.6647 22.4112 90.7136 35.6744 21.6992 25.0288 3.6540 28.0793 17.3113 26.6804 3.0843 20.9106 69.3725 26.8502 44.6597 17.2999 181.6843 43.2166 24.2023 80.0453 48.0720 74.9526 14.5896 7.1760 5.6328 1.9413 156.6506 2.8871 19.0585 46.3551 13.1652 18.6127 1.8318 25.5155 8.0375 11.6303 13.4236 18.5482 37.1107 13.2779 17.0181 8.9841 468.6075 177.0941 221.2766 64.9322 90.5315 41.1304 20.4282 52.3820 25.4302 7.7206 17.3555 2.6885 10.8881 1.7857 100.2645 17 9 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.06 0.10 0.23 -0.21 -0.09 0.25 0.00 -0.07 -0.16 0.05 0.00 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