Gaussian 09 GINC-KIMIK2064 CBGUSER 000213784 EM64L-G09RevD.01 26-Nov-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 231.0370999999999 0 1 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6418.inp" -scrdir="/scratch/" chk=000213784.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000213784 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 3 3 2 2 0 0 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 (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 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 11 15 6 8 9 8 10 6 7 16 17 18 19 8 20 21 22 23 24 11 12 13 14 25 15 26 15 27 1.7169 1.7246 1.4964 1.4195 1.4767 1.2985 1.4087 1.5437 1.5375 1.1043 1.1033 1.1107 1.1081 1.5202 1.1086 1.1067 1.1023 1.1073 1.1019 1.4146 1.4134 1.3953 1.3929 1.0903 1.3955 1.0915 1.3989 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 6 6 6 7 7 16 3 3 3 5 5 18 5 5 5 8 8 20 3 3 4 3 3 3 22 22 23 4 4 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 10 7 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 4 7 7 22 23 24 23 24 24 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 13 14 14 110.7813 116.8106 121.1422 128.3716 106.4765 110.8873 111.0965 110.8597 111.2119 106.3789 105.88 107.9132 112.181 111.633 111.5505 107.674 106.2007 112.0506 112.3172 109.9186 110.5555 105.855 131.571 108.9692 119.387 110.241 109.1064 113.5006 106.7026 108.5226 108.5318 122.3253 118.7794 118.4501 119.6235 118.7922 121.584 120.5542 119.1204 120.3152 118.1562 120.7843 121.0593 119.2462 120.4449 120.3085 118.9273 119.0656 122.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 10 10 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 20 20 21 21 4 4 12 12 4 4 11 11 1 1 10 10 10 10 25 25 11 11 26 26 12 12 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 18 19 5 18 19 4 7 4 7 22 23 24 22 23 24 3 7 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 3 4 3 4 3 4 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 2 14 2 14 2 13 2 13 -11.9989 -131.6537 109.8985 -156.2474 84.0978 -34.35 -169.4135 13.7915 -26.9499 156.255 -35.438 -152.3045 86.537 -175.7775 67.356 -53.8025 1.5053 178.0265 -74.2484 113.531 5.437 122.62 -116.8639 -115.2479 1.9351 122.4512 126.6704 -116.1466 4.3695 2.3055 -117.7247 123.2695 123.0081 2.9779 -116.0279 -118.8542 121.1157 2.1099 -9.7773 172.9742 111.6292 -65.6193 -131.8688 50.8826 7.9351 -171.8874 -179.8198 0.3576 172.4378 -6.4028 -0.0871 -178.9278 179.6232 -0.5189 -0.5528 179.3051 0.0277 -179.7307 178.8545 -0.9039 -179.5247 0.4923 0.6178 -179.3652 179.7812 -0.2359 -0.46 179.5229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6717 LenP2D= 21926. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.30D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00030550 0.00000008 0.00000006 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 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 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 D67 D68 3.45930 3.45095 2.80003 2.62527 2.76819 2.47535 2.63851 2.93221 2.92847 2.08569 2.08263 2.09020 2.09901 2.88966 2.07918 2.09078 2.09167 2.07992 2.09000 2.70307 2.70336 2.65859 2.66085 2.06783 2.66004 2.06506 2.66294 2.06668 1.97466 2.09088 2.21409 2.27976 1.81248 1.91595 1.95514 1.91934 1.97369 1.88656 1.81163 1.92745 1.92314 1.96242 1.95771 1.88155 1.82009 1.98667 1.95364 1.92597 1.89866 1.87747 2.28672 1.88091 2.11451 1.94949 1.92751 1.91163 1.88933 1.89640 1.88814 2.16621 2.08869 2.01959 2.08115 2.05068 2.15125 2.13631 2.04872 2.09811 2.06349 2.10399 2.11570 2.07653 2.10303 2.10361 2.07587 2.08836 2.11889 -0.23667 -2.34373 1.86267 2.98928 0.88222 -1.19456 3.13309 -0.05844 -0.10001 2.99164 -1.45639 2.72316 0.64543 1.78219 -0.32144 -2.39918 -0.23420 2.96298 -1.11990 2.16926 0.42235 2.50567 -1.65343 -1.62918 0.45414 2.57823 2.55800 -1.64186 0.48223 -0.45811 -2.55797 1.59154 1.59106 -0.50880 -2.64248 -2.58144 1.60188 -0.53180 0.32940 -2.85622 2.46952 -0.71610 -1.75781 1.33976 0.10899 -3.01664 3.10831 -0.01732 3.03209 -0.09940 0.02602 -3.10546 -3.12829 0.01077 -0.00240 3.13666 -0.01489 3.13373 3.11632 -0.01824 -3.13817 0.01495 0.00598 -3.12409 -3.13661 -0.00662 -0.00205 3.12794 0.00002 -0.00002 0.00002 0.00005 0.00006 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00030 0.00020 0.00018 0.00042 -0.00014 -0.00015 0.00012 0.00016 0.00002 -0.00005 0.00004 -0.00002 0.00017 -0.00001 -0.00009 0.00010 -0.00015 -0.00006 0.00020 -0.00023 -0.00002 0.00005 0.00002 -0.00003 -0.00003 -0.00008 0.00001 0.00006 -0.00049 0.00043 -0.00004 -0.00007 0.00006 -0.00001 -0.00001 0.00006 -0.00003 0.00002 0.00000 -0.00005 -0.00006 0.00009 0.00000 0.00013 -0.00007 0.00003 0.00000 -0.00013 0.00002 -0.00006 -0.00014 0.00020 0.00017 0.00019 -0.00028 -0.00010 0.00004 -0.00002 -0.00012 0.00005 0.00007 0.00004 0.00008 -0.00012 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00009 -0.00010 0.00000 0.00010 -0.00004 0.00002 0.00004 -0.00007 -0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00002 0.00013 0.00002 0.00011 0.00012 0.00001 0.00010 -0.00006 -0.00012 -0.00012 -0.00010 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00007 -0.00008 0.00001 -0.00004 -0.00005 0.00001 -0.00005 -0.00006 -0.00002 0.00003 -0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00030 0.00020 0.00018 0.00042 -0.00014 -0.00015 0.00012 0.00016 0.00002 -0.00005 0.00004 -0.00002 0.00017 -0.00001 -0.00009 0.00010 -0.00015 -0.00006 0.00020 -0.00023 -0.00002 0.00005 0.00002 -0.00003 -0.00003 -0.00008 0.00001 0.00006 -0.00049 0.00043 -0.00004 -0.00007 0.00006 -0.00001 -0.00001 0.00006 -0.00003 0.00002 0.00000 -0.00005 -0.00006 0.00009 0.00000 0.00013 -0.00007 0.00003 0.00000 -0.00013 0.00002 -0.00006 -0.00014 0.00020 0.00017 0.00019 -0.00028 -0.00010 0.00004 -0.00002 -0.00012 0.00005 0.00007 0.00004 0.00008 -0.00012 0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 -0.00008 -0.00001 0.00009 -0.00010 0.00000 0.00010 -0.00004 0.00002 0.00004 -0.00007 -0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00002 0.00013 0.00002 0.00011 0.00012 0.00001 0.00010 -0.00006 -0.00012 -0.00012 -0.00010 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00007 -0.00008 0.00001 -0.00004 -0.00005 0.00001 -0.00005 -0.00006 -0.00002 0.00003 -0.00001 0.00004 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 3.45922 3.45125 2.80023 2.62545 2.76861 2.47520 2.63835 2.93233 2.92863 2.08570 2.08257 2.09024 2.09898 2.88983 2.07917 2.09069 2.09177 2.07977 2.08994 2.70327 2.70313 2.65856 2.66090 2.06785 2.66001 2.06503 2.66286 2.06670 1.97472 2.09039 2.21452 2.27972 1.81240 1.91601 1.95514 1.91933 1.97375 1.88653 1.81164 1.92745 1.92309 1.96236 1.95779 1.88156 1.82023 1.98661 1.95368 1.92598 1.89853 1.87749 2.28666 1.88077 2.11471 1.94966 1.92770 1.91135 1.88922 1.89645 1.88812 2.16609 2.08875 2.01965 2.08119 2.05076 2.15113 2.13635 2.04872 2.09807 2.06349 2.10399 2.11570 2.07645 2.10302 2.10369 2.07577 2.08837 2.11899 -0.23671 -2.34371 1.86272 2.98921 0.88221 -1.19455 3.13307 -0.05840 -0.10006 2.99166 -1.45626 2.72318 0.64553 1.78231 -0.32143 -2.39908 -0.23426 2.96285 -1.12002 2.16916 0.42234 2.50565 -1.65342 -1.62915 0.45415 2.57826 2.55803 -1.64186 0.48226 -0.45812 -2.55804 1.59146 1.59107 -0.50884 -2.64253 -2.58144 1.60183 -0.53185 0.32939 -2.85618 2.46951 -0.71606 -1.75787 1.33974 0.10899 -3.01664 3.10830 -0.01734 3.03210 -0.09941 0.02606 -3.10545 -3.12829 0.01078 -0.00240 3.13667 -0.01493 3.13371 3.11631 -0.01824 -3.13817 0.01496 0.00596 -3.12409 -3.13659 -0.00661 -0.00204 3.12794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000056 0.000012 0.001287 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.426541e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14 11 15 6 8 9 8 10 6 7 16 17 18 19 8 20 21 22 23 24 11 12 13 14 25 15 26 15 27 1.8306 1.8262 1.4817 1.3892 1.4649 1.3099 1.3962 1.5517 1.5497 1.1037 1.1021 1.1061 1.1107 1.5291 1.1003 1.1064 1.1069 1.1006 1.106 1.4304 1.4306 1.4069 1.4081 1.0943 1.4076 1.0928 1.4092 1.0936 -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 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 6 6 8 8 6 6 6 7 7 16 3 3 3 5 5 18 5 5 5 8 8 20 3 3 4 3 3 3 22 22 23 4 4 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 8 9 9 10 7 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 4 7 7 22 23 24 23 24 24 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 13 14 14 113.1399 119.7987 126.858 130.6208 103.8474 109.7757 112.0215 109.9701 113.0841 108.0917 103.7987 110.4345 110.188 112.4383 112.1683 107.8051 104.2837 113.828 111.9354 110.3501 108.7853 107.571 131.0195 107.7681 121.1524 111.6977 110.4383 109.5281 108.2505 108.6559 108.1826 124.1147 119.6734 115.7137 119.2409 117.4955 123.2576 122.4017 117.3829 120.2128 118.2295 120.5495 121.2208 118.9762 120.4948 120.5277 118.9387 119.6545 121.4036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 10 10 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 20 20 21 21 4 4 12 12 4 4 11 11 1 1 10 10 10 10 25 25 11 11 26 26 12 12 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 18 19 5 18 19 4 7 4 7 22 23 24 22 23 24 3 7 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 3 4 3 4 3 4 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 2 14 2 14 2 13 2 -13.56 -134.2859 106.7234 171.2734 50.5475 -68.4432 179.513 -3.3484 -5.7301 171.4084 -83.445 156.0258 36.9802 102.1119 -18.4173 -137.4629 -13.4184 169.766 -64.1654 124.2896 24.1987 143.5643 -94.7346 -93.345 26.0206 147.7217 146.5628 -94.0716 27.6295 -26.2477 -146.5608 91.1883 91.1609 -29.1522 -151.403 -147.9059 91.781 -30.4698 18.8733 -163.6492 141.4931 -41.0294 -100.7151 76.7624 6.2446 -172.8408 178.093 -0.9924 173.7261 -5.695 1.491 -177.93 -179.2376 0.6169 -0.1372 179.7172 -0.8533 179.5498 178.5518 -1.0451 -179.8038 0.8565 0.3428 -178.9969 -179.7144 -0.3793 -0.1176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 231.0370999999999 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.367885 0.000000 3.501023 7.094330 0.000000 3.037237 5.920714 2.479321 0.000000 5.247641 9.261436 2.426250 3.669510 0.000000 4.793600 8.562431 1.496440 3.671594 1.543746 0.000000 4.448795 8.307586 2.393527 2.436099 1.537507 2.468491 0.000000 3.349860 6.878943 1.419469 1.298493 2.445274 2.400319 1.520248 0.000000 3.739502 6.298432 1.476691 3.102067 3.769051 2.532462 3.762837 2.522614 0.000000 2.711046 4.519384 3.115285 1.408740 4.878791 4.536218 3.797254 2.437553 3.106014 0.000000 1.716867 3.980724 3.612528 2.473237 5.599772 5.093838 4.629233 3.260790 3.459335 1.414613 0.000000 4.013038 3.990403 4.102734 2.428854 5.792469 5.436771 4.727560 3.458381 3.795280 1.413372 2.429759 0.000000 2.683639 2.692553 4.827779 3.746157 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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 -100.70475 -100.69999 -14.03296 -13.98239 -9.97884 -9.95504 -9.95273 -9.94622 -9.94209 -9.93050 -9.91612 -9.91058 -9.91023 -9.90695 -9.90686 -9.18602 -9.18126 -7.01129 -7.00653 -6.99800 -6.99716 -6.99308 -6.99267 -0.89575 -0.84714 -0.82102 -0.80632 -0.75225 -0.73110 -0.68402 -0.67229 -0.63706 -0.62890 -0.56339 -0.55433 -0.54430 -0.50365 -0.47739 -0.45176 -0.44590 -0.43505 -0.42891 -0.40437 -0.39578 -0.39128 -0.38199 -0.37113 -0.36929 -0.35775 -0.34540 -0.34116 -0.33550 -0.32289 -0.32040 -0.31573 -0.28688 -0.27379 -0.26679 -0.26270 -0.24033 -0.22294 -0.19724 -0.17612 -0.04630 -0.03618 -0.01225 0.01132 0.05365 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0.24665 0.51239 0.25642 0.50943 0.21255 0.51241 0.24998 0.51450 0.22791 0.50981 0.21628 0.51398 0.23272 4.3436 -2.7613 -1.0044 5.2441 -97.7942 -100.2798 -100.3095 -2.5199 -1.5948 -1.4454 1.6670 -0.8186 -0.8484 -2.5199 -1.5948 -1.4454 205.5753 -20.6615 32.6715 41.7860 -4.3130 8.1558 36.4017 -16.7662 11.2010 11.1633 -5003.9150 -706.5763 -691.6663 25.9637 142.3146 47.4257 59.0801 126.9105 49.4164 -911.8309 -905.1414 -220.6467 -6.7656 35.2063 16.7426 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 0 231.0370999999999 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553064 0.000000 3.530887 7.308289 0.000000 3.142367 6.073736 2.456516 0.000000 4.751905 9.355541 2.387435 3.666918 0.000000 4.549749 8.764441 1.481712 3.679944 1.551659 0.000000 4.389113 8.491203 2.358983 2.475176 1.549679 2.441343 0.000000 3.347067 7.064072 1.389236 1.309896 2.430863 2.396516 1.529143 0.000000 3.636014 6.559671 1.464862 3.134855 3.785291 2.549229 3.787780 2.552874 0.000000 2.820506 4.683619 3.140386 1.396237 4.849227 4.567858 3.824292 2.459014 3.196298 0.000000 1.830582 4.098118 3.649702 2.497156 5.386420 5.027322 4.625833 3.267287 3.459821 1.430406 0.000000 4.123432 4.112722 4.198869 2.444097 5.988402 5.634261 4.848498 3.559672 4.030614 1.430556 2.422438 0.000000 2.776381 2.793558 4.896187 3.785399 6.766522 6.295671 6.020093 4.629379 4.404956 2.496503 1.406864 2.824937 0.000000 4.637676 2.804830 5.316412 3.745030 7.257647 6.790558 6.192198 4.837739 4.861845 2.487545 2.807650 1.408063 2.456487 0.000000 4.088513 1.826164 5.588166 4.248250 7.573941 7.057050 6.669057 5.252582 5.003571 2.857462 2.415392 2.427110 1.407633 1.409167 0.000000 4.438098 9.493488 2.918080 4.056255 1.103697 2.187384 2.188137 2.939769 4.223054 5.142325 5.422486 6.420114 6.784820 7.613590 7.752290 0.000000 5.849443 10.382084 3.307946 4.574843 1.102078 2.214634 2.226056 3.366676 4.651306 5.822092 6.452784 6.871336 7.835138 8.184594 8.589122 1.785547 0.000000 4.576980 9.036403 2.136185 4.439928 2.222886 1.106084 3.358874 3.222080 2.784636 5.152708 5.336175 6.299331 6.522768 7.335810 7.414922 2.392731 2.816987 0.000000 5.528827 9.295917 2.136626 4.279068 2.223073 1.110747 3.010142 3.049257 2.907324 5.160587 5.783285 6.031174 6.999435 7.201530 7.609505 3.072227 2.433764 1.791236 0.000000 4.356440 8.612269 3.225813 2.698341 2.233767 3.377743 1.100255 2.172326 4.609009 4.024493 4.720232 5.087523 6.103740 6.394801 6.808068 2.426450 2.826853 4.149115 4.056960 0.000000 5.333190 8.917968 2.948883 2.895741 2.215083 2.972600 1.106393 2.156850 4.275935 4.257313 5.292363 5.015980 6.638822 6.414602 7.096964 3.078001 2.454384 4.019577 3.162428 1.780351 0.000000 3.160313 6.388279 2.137724 3.680243 4.229985 3.036997 4.396696 3.178513 1.106864 3.533968 3.332590 4.496161 4.141363 5.126763 4.957321 4.402377 5.166736 2.894364 3.594393 5.080315 5.068790 0.000000 3.693414 5.672591 2.117373 2.825812 4.493559 3.438816 4.131394 2.705506 1.100647 2.537970 2.962155 3.092495 3.756255 3.848779 4.115486 4.984888 5.371279 3.835173 3.720674 4.875303 4.495474 1.788749 0.000000 4.707897 7.305347 2.110006 4.044573 4.136912 2.684771 4.356171 3.338726 1.105983 4.173746 4.521378 4.821335 5.369855 5.617396 5.844188 4.699611 4.813993 2.843132 2.640105 5.305948 4.676629 1.797646 1.787268 0.000000 4.982124 4.979609 4.413538 2.638346 6.018971 5.743515 4.770810 3.676732 4.404622 2.164215 3.410722 1.094250 3.918901 2.175017 3.423656 6.597702 6.777067 6.548932 5.985632 5.059716 4.693293 5.077544 3.490906 5.050706 0.000000 2.889297 2.933748 5.540556 4.668918 7.337584 6.852012 6.736037 5.390749 4.993759 3.480272 2.176305 3.917640 1.092783 3.450018 2.184092 7.217566 8.430871 6.922721 7.625910 6.769830 7.456638 4.503174 4.493090 5.944303 5.011481 0.000000 5.731182 2.939832 6.195755 4.619163 8.135760 7.651182 7.016644 5.714066 5.699979 3.474774 3.901279 2.177519 3.445917 1.093642 2.178864 8.566603 9.009438 8.246180 7.959851 7.240218 7.110504 6.041491 4.633317 6.340721 2.513745 4.353135 0.000000 1.1172205 0.2355304 0.2220937 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= 182 182 182 182 182 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 36934 LenC2= 6690 LenP2D= 21777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.06D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1454.79774773550 -1454.83402958634 -0.036281850842 -1454.97323039287 -0.139200806527 -1454.37063001084 0.602600382029 -1455.00600613422 -0.635376123385 -1455.07101464644 -0.065008512214 -1455.07340598403 -0.002391337589 -1455.07353138208 -0.000125398055 -1455.07359854410 -0.000067162018 -1455.07360141330 -0.000002869205 -1455.07364921191 -0.000047798603 -1455.07364948195 -0.000000270039 -1455.07364933332 0.000000148624 -1455.07364956145 -0.000000228121 -1455.07364957733 -0.000000015886 -1455.07364957825 -0.000000000919 -1455.07364957837 -0.000000000122 -1455.07364957836 0.000000000013 -1455.07364957836 -0.000000000005 -1455.07364958 19 1.450394170000e+03 -5.783795927088e+03 1.701739059808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70888778e+00 -1.08638878e+00 -3.95159316e-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 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.024790980 0.031909614 -0.028615065 -0.047097995 -0.004907304 -0.006511229 0.004412027 -0.013286370 0.021418056 -0.009778315 -0.005836290 0.002973107 0.012522033 0.002884932 -0.000305572 -0.002720113 0.005266031 -0.011252245 0.002651874 0.005985693 0.004967244 0.010489098 0.002615488 -0.012010210 -0.008025809 0.011409153 -0.010212744 0.015146816 0.002108785 0.005319192 -0.016868642 -0.020750532 0.020613134 0.001672511 -0.000313615 0.003174113 -0.002961939 0.001743460 -0.002618289 -0.002949316 -0.006383323 0.004836717 0.023355494 0.002287180 0.003449238 -0.000661999 -0.000944844 -0.000376085 -0.000562246 -0.000911390 -0.000732314 0.000710717 -0.002951151 0.002158215 -0.003666927 -0.000868025 0.000655002 -0.002071335 -0.002502613 -0.000416606 -0.003660463 -0.000044991 -0.002443205 0.002700127 0.000863047 0.000135022 0.001496822 -0.004273676 0.000761925 0.000976902 -0.002025119 0.003804014 0.002335274 0.000013423 0.001403513 -0.000511944 0.000432625 -0.001063603 -0.001723633 -0.001520187 0.000888674 0.047097995 0.010351149 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1455.09170935811 -1455.09170977682 -0.000000418714 -1455.09170149300 0.000008283822 -1455.09170172847 -0.000000235472 -1455.09170136490 0.000000363570 -1455.09170192632 -0.000000561424 -1455.09170193684 -0.000000010513 -1455.09170193733 -0.000000000492 -1455.09170193741 -0.000000000077 -1455.09170193742 -0.000000000019 -1455.09170194 10 1.449819829965e+03 -5.755325365028e+03 1.687820014440e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 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= 18145 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 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 -100.701583 -100.696676 -14.039129 -13.982441 -9.986196 -9.963541 -9.960353 -9.955573 -9.948821 -9.935526 -9.922858 -9.916905 -9.916424 -9.911680 -9.910877 -9.180526 -9.175671 -7.006185 -7.001450 -6.992693 -6.992219 -6.987613 -6.987454 -0.904057 -0.840664 -0.804200 -0.778806 -0.743525 -0.735679 -0.686578 -0.673347 -0.642000 -0.636370 -0.562960 -0.555964 -0.549774 -0.504798 -0.483327 -0.459974 -0.443269 -0.433123 -0.425461 -0.403196 -0.398936 -0.386107 -0.378970 -0.376933 -0.371742 -0.353539 -0.347310 -0.339701 -0.334435 -0.325383 -0.323553 -0.305930 -0.284151 -0.277202 -0.266503 -0.262132 -0.244461 -0.224916 -0.199000 -0.175000 -0.047246 -0.040417 -0.029260 -0.010329 0.011159 0.060968 0.068377 0.082997 0.090731 0.104454 0.113511 0.119948 0.122638 0.126902 0.141326 0.143239 0.153234 0.159936 0.162926 0.170715 0.178569 0.190368 0.202936 0.208758 0.217035 0.226875 0.238103 0.243899 0.256429 0.272964 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15.954111 15.955076 15.957822 15.956119 15.954740 21.398296 21.398116 20.479372 20.479103 20.497401 20.497649 20.497662 20.497480 1.807064 1.875645 2.007247 2.630910 2.261572 1.565185 1.866864 1.915683 1.543623 1.858458 1.525861 1.517838 1.785244 1.530032 1.383484 0.999255 1.363653 1.298641 1.822159 1.382002 1.128432 1.489659 1.151944 1.062450 1.389689 1.432991 1.451320 1.656266 1.346484 1.410138 1.292698 1.751236 1.626399 1.660515 2.276813 2.392568 1.906149 1.542293 1.812105 1.798319 1.460385 1.740107 2.674437 1.877603 2.741078 1.309405 1.164555 1.253861 1.785173 1.201266 1.185564 1.301866 1.219791 1.332139 1.400316 1.347001 1.237254 1.083965 1.350542 1.332487 1.451981 1.181266 1.150175 1.398651 1.205777 1.586246 1.472402 1.470585 1.563374 1.598392 1.707408 1.528725 1.377669 1.375429 1.985414 1.950089 1.707038 1.771615 1.751412 1.689733 1.587523 1.619696 1.848258 2.009380 1.870808 1.630792 1.978351 1.837033 1.918601 1.934404 2.214437 1.739844 1.734034 2.747721 1.650791 2.195570 2.470326 2.548821 1.923862 2.821565 3.219121 2.125799 2.998093 2.471204 2.729548 2.569873 2.775030 2.473311 2.954857 2.741354 2.634362 2.736212 2.783133 2.738504 2.555653 2.676408 2.571896 2.854998 2.979875 2.892616 2.856333 2.972663 2.963607 3.049158 3.024787 2.892462 3.149913 2.859780 2.617098 2.894989 2.745804 3.062524 2.653881 2.753397 2.756767 2.793013 3.189628 2.915647 2.714356 3.044964 3.105212 3.075496 3.681701 4.132795 16.519529 16.517963 16.532812 16.574056 16.565313 16.516447 34.842163 34.909118 57.406637 57.407973 57.408320 57.404810 57.398817 57.407024 57.395399 57.393203 57.375471 57.395714 57.382458 80.073356 80.067937 561.889520 562.020160 1.449819829965D+03 PT10324.400S 2017-11-26T03:57:02.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H 0.006987 -0.018863 -0.129692 -0.056882 -0.450806 -0.391552 -0.515223 0.120841 -0.658642 0.441842 -0.360185 -0.360417 -0.213561 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1.24717 0.00811 0.49633 0.39930 -0.27219 -0.52980 0.53521 0.56805 0.58142 -0.19246 0.07637 -0.08244 0.43497 -0.29938 1.35117 0.61907 3.02261 0.41453 -0.38381 -0.19372 -0.45464 -0.00839 -0.67599 -0.17458 -0.59428 0.97747 -0.50551 0.57297 -0.71335 -0.40088 -0.51343 -0.33090 -0.12149 -0.21222 0.07438 0.36347 -1.70608 -0.21534 0.96894 0.16039 0.45706 0.59354 1.03895 0.28342 1.14075 0.24872 -0.35018 -1.87756 -0.00523 2.04098 0.42496 -1.52823 0.90219 -1.61163 -2.30840 1.18906 0.44171 0.00978 0.03447 0.08765 -0.01093 0.01702 -0.04342 -0.23120 0.12115 -0.07424 -0.01410 -0.11287 -0.07878 0.02431 -0.10321 -0.00579 -0.02471 -0.01291 -0.01059 0.07575 -0.01500 -0.02721 -0.04664 0.02633 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74383 1.22402 0.97475 1.00985 1.08690 0.93048 1.79512 1.79602 1.79639 0.22788 0.22822 0.22808 0.82611 0.83320 0.83924 0.81870 0.85507 0.85548 0.74383 1.22403 0.97452 1.01049 1.08682 0.92784 1.78260 1.80282 1.80218 0.22889 0.22769 0.22764 0.66667 0.92006 0.91293 0.58433 0.97985 0.96409 1.15918 0.83111 0.82238 0.67029 0.94423 1.11967 1.01605 0.07987 0.32671 0.16322 1.15943 0.83067 0.85289 0.72142 0.91695 1.00587 1.09160 -0.16929 0.32281 0.32064 1.17427 0.81429 0.72451 0.62636 0.90610 0.90349 0.85669 0.17298 0.17445 0.09658 1.17435 0.81425 0.73522 0.62599 0.75806 0.93264 0.93396 0.04838 0.18479 0.16432 1.17425 0.81420 0.72648 0.64895 0.83996 0.94392 0.89974 0.06511 0.25964 0.13464 1.17450 0.81425 0.77794 0.30487 0.92558 0.78768 0.80793 -0.02663 0.16153 0.12558 1.17423 0.81438 0.73261 0.71060 0.87201 0.91525 0.91032 0.13543 0.18167 0.18315 1.17437 0.81402 0.76091 0.35623 0.87337 0.85210 0.85610 -0.06237 0.03827 -0.02462 1.17447 0.81386 0.74011 0.70656 0.86200 0.83453 0.83940 0.04170 0.12843 0.11791 1.17437 0.81407 0.75141 0.54401 0.90292 0.84100 0.87160 0.01141 0.23780 0.21387 1.17435 0.81405 0.75082 0.51666 0.89049 0.85532 0.88089 -0.01641 0.18037 0.18035 1.17438 0.81411 0.75301 0.51380 0.92728 0.83581 0.85491 0.07565 0.15480 0.10955 1.17446 0.81404 0.74463 0.65765 0.74867 0.89296 0.90082 -0.04532 0.13974 0.08543 0.51399 0.24694 0.51398 0.25285 0.51515 0.25551 0.51416 0.26060 0.51099 0.22968 0.50967 0.25039 0.50896 0.24298 0.50964 0.22663 0.51137 0.26405 0.51218 0.23279 0.50785 0.21635 0.51164 0.23472 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 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H -0.069338 -0.067268 -0.132710 -0.053001 -0.449705 -0.371966 -0.506891 0.146757 -0.629658 0.361623 -0.258972 -0.362474 -0.226898 -0.213301 -0.113102 0.239061 0.233170 0.229331 0.225238 0.259325 0.239943 0.248061 0.263724 0.224581 0.255027 0.275800 0.253640 0.00000 1.91794664e+00 -1.19855058e+00 -5.26558276e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8749 -3.0464 -1.3384 5.9023 -99.0436 -100.8846 -100.1671 -1.3472 -3.5649 -0.8741 0.9882 -0.8528 -0.1353 -1.3472 -3.5649 -0.8741 210.8558 -42.8265 28.1154 37.7926 -25.5405 13.9774 32.6135 -21.5821 8.8050 12.5502 -5149.6707 -735.7944 -718.7217 270.1879 86.8559 254.9157 62.5079 92.6784 43.4979 -938.2975 -924.5134 -228.1161 -10.4514 32.3744 89.8135 0 -1455.0917019 5.557E-9 1.946E-5 0.7346734,-0.6340606,-0.1006127,-1.0015761,-2.6503963,-0.6498394 C01 [X(C11H12Cl2N2)] 1.9179466 -1.1985506 -0.5265583 @ 0.000008590 0.000013549 -0.000002322 0.000016245 -0.000000144 0.000009579 0.000037549 -0.000005880 -0.000016531 -0.000002805 -0.000039205 0.000009475 0.000025844 -0.000002125 0.000000110 -0.000010900 -0.000000075 0.000003043 -0.000009975 -0.000038396 0.000040496 -0.000055593 0.000081164 -0.000001974 -0.000030886 -0.000047918 0.000008427 0.000021271 0.000001943 0.000030082 -0.000020472 -0.000013514 0.000003389 0.000010562 -0.000000008 -0.000012322 -0.000001832 -0.000006227 0.000004783 0.000028986 0.000011677 0.000000967 -0.000025598 0.000015268 -0.000006451 0.000014885 -0.000000157 -0.000000527 -0.000011950 -0.000014563 -0.000004112 0.000003124 -0.000000966 -0.000009123 0.000010048 0.000003064 -0.000009705 -0.000010688 -0.000006393 -0.000007049 0.000019171 0.000010766 -0.000006134 -0.000027884 0.000019397 -0.000004279 0.000021505 -0.000004289 -0.000013684 -0.000012076 0.000019446 -0.000032152 0.000006693 -0.000007059 -0.000001977 0.000003248 0.000008805 0.000014734 -0.000007064 0.000001840 0.000003257 231.0370999999999 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000213784 EM64L-G09RevD.01 26-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 231.0370999999999 0 1 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8604.inp" -scrdir="/scratch/" chk=000213784-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000213784 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 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 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 1.0078250 1.0078250 3 3 2 2 0 0 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 (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| 0.000213 0.000051 0.134730 0.033229 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.889090e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1162.5938055981 190 432 190 63 63 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 27 27 27 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 0 231.0370999999999 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553064 0.000000 3.530887 7.308289 0.000000 3.142367 6.073736 2.456515 0.000000 4.751905 9.355541 2.387435 3.666918 0.000000 4.549749 8.764441 1.481712 3.679944 1.551660 0.000000 4.389113 8.491203 2.358983 2.475175 1.549678 2.441343 0.000000 3.347067 7.064073 1.389236 1.309896 2.430863 2.396516 1.529143 0.000000 3.636014 6.559672 1.464862 3.134855 3.785291 2.549229 3.787781 2.552874 0.000000 2.820506 4.683619 3.140385 1.396237 4.849227 4.567858 3.824292 2.459014 3.196298 0.000000 1.830582 4.098117 3.649702 2.497156 5.386421 5.027322 4.625833 3.267287 3.459821 1.430406 0.000000 4.123432 4.112722 4.198870 2.444098 5.988402 5.634261 4.848499 3.559672 4.030615 1.430556 2.422437 0.000000 2.776381 2.793558 4.896187 3.785399 6.766522 6.295671 6.020094 4.629380 4.404956 2.496504 1.406864 2.824938 0.000000 4.637676 2.804830 5.316412 3.745030 7.257647 6.790558 6.192198 4.837740 4.861845 2.487545 2.807650 1.408063 2.456487 0.000000 4.088513 1.826164 5.588166 4.248251 7.573941 7.057050 6.669058 5.252583 5.003572 2.857463 2.415393 2.427110 1.407633 1.409166 0.000000 4.438099 9.493488 2.918081 4.056254 1.103697 2.187385 2.188136 2.939769 4.223054 5.142325 5.422486 6.420114 6.784820 7.613590 7.752291 0.000000 5.849443 10.382085 3.307946 4.574843 1.102078 2.214634 2.226056 3.366677 4.651307 5.822092 6.452784 6.871336 7.835139 8.184594 8.589123 1.785546 0.000000 4.576980 9.036403 2.136186 4.439927 2.222886 1.106084 3.358873 3.222080 2.784636 5.152708 5.336175 6.299331 6.522768 7.335810 7.414922 2.392731 2.816988 0.000000 5.528827 9.295917 2.136626 4.279068 2.223073 1.110746 3.010142 3.049257 2.907324 5.160587 5.783285 6.031174 6.999435 7.201530 7.609505 3.072227 2.433765 1.791237 0.000000 4.356440 8.612269 3.225813 2.698341 2.233766 3.377743 1.100255 2.172326 4.609010 4.024493 4.720232 5.087523 6.103740 6.394801 6.808069 2.426450 2.826853 4.149114 4.056961 0.000000 5.333190 8.917968 2.948883 2.895741 2.215083 2.972601 1.106393 2.156849 4.275935 4.257312 5.292363 5.015980 6.638822 6.414602 7.096964 3.078001 2.454384 4.019577 3.162427 1.780351 0.000000 3.160313 6.388280 2.137723 3.680242 4.229984 3.036996 4.396695 3.178513 1.106863 3.533968 3.332590 4.496162 4.141363 5.126763 4.957321 4.402377 5.166736 2.894363 3.594393 5.080315 5.068790 0.000000 3.693413 5.672592 2.117372 2.825811 4.493558 3.438816 4.131393 2.705506 1.100647 2.537970 2.962155 3.092495 3.756255 3.848779 4.115486 4.984887 5.371279 3.835172 3.720673 4.875303 4.495473 1.788749 0.000000 4.707897 7.305347 2.110005 4.044572 4.136911 2.684770 4.356171 3.338726 1.105982 4.173746 4.521378 4.821335 5.369854 5.617395 5.844188 4.699611 4.813993 2.843132 2.640105 5.305948 4.676628 1.797645 1.787268 0.000000 4.982124 4.979610 4.413538 2.638346 6.018971 5.743515 4.770810 3.676732 4.404622 2.164215 3.410721 1.094251 3.918901 2.175018 3.423656 6.597701 6.777067 6.548932 5.985632 5.059716 4.693293 5.077544 3.490906 5.050706 0.000000 2.889296 2.933749 5.540556 4.668918 7.337583 6.852011 6.736037 5.390749 4.993759 3.480272 2.176305 3.917640 1.092783 3.450018 2.184093 7.217565 8.430870 6.922720 7.625910 6.769829 7.456638 4.503173 4.493090 5.944303 5.011482 0.000000 5.731182 2.939832 6.195755 4.619164 8.135760 7.651182 7.016645 5.714066 5.699979 3.474774 3.901279 2.177519 3.445917 1.093642 2.178863 8.566604 9.009438 8.246181 7.959851 7.240218 7.110504 6.041492 4.633317 6.340721 2.513745 4.353135 0.000000 C11H12Cl2N2 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 0 231.0370999999999 AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,2,1,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27ClClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1172205 0.2355304 0.2220937 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= 7503 NPrTT= 36934 LenC2= 6690 LenP2D= 21777. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.06D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 181 181 181 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1454.83210425410 -1454.84735317218 -0.015248918085 -1454.98494428418 -0.137591111994 -1454.46224187330 0.522702410876 -1455.03867404161 -0.576432168313 -1455.08809588099 -0.049421839374 -1455.09130248327 -0.003206602282 -1455.09145545687 -0.000152973601 -1455.09151081302 -0.000055356154 -1455.09151521389 -0.000004400870 -1455.09163132460 -0.000116110708 -1455.09163145416 -0.000000129559 -1455.09163134556 0.000000108595 -1455.09163164884 -0.000000303274 -1455.09163168439 -0.000000035547 -1455.09163168604 -0.000000001659 -1455.09163168620 -0.000000000156 -1455.09163168623 -0.000000000030 -1455.09163168623 0.000000000004 -1455.09163169 19 1.449819957353e+03 -5.755325522553e+03 1.687820127916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121552. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.52D-15 1.19D-09 XBig12= 4.57D+02 1.34D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.52D-15 1.19D-09 XBig12= 8.30D+01 1.82D+00. 81 vectors produced by pass 2 Test12= 9.52D-15 1.19D-09 XBig12= 6.84D-01 1.36D-01. 81 vectors produced by pass 3 Test12= 9.52D-15 1.19D-09 XBig12= 8.63D-04 3.21D-03. 58 vectors produced by pass 4 Test12= 9.52D-15 1.19D-09 XBig12= 2.10D-07 3.39D-05. 8 vectors produced by pass 5 Test12= 9.52D-15 1.19D-09 XBig12= 1.70D-11 5.31D-07. 3 vectors produced by pass 6 Test12= 9.52D-15 1.19D-09 XBig12= 2.54D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 393 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.513 -6.822 131.260 6.168 6.045 99.870 400.208 -17.091 264.578 18.526 20.830 173.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1384.600S 2017-11-26T04:02:57.000+01:00 -100.70156 -100.69669 -14.03910 -13.98244 -9.98618 -9.96353 -9.96036 -9.95558 -9.94882 -9.93552 -9.92285 -9.91691 -9.91643 -9.91169 -9.91089 -9.18051 -9.17569 -7.00617 -7.00146 -6.99268 -6.99220 -6.98763 -6.98747 -0.90405 -0.84066 -0.80420 -0.77880 -0.74352 -0.73568 -0.68658 -0.67335 -0.64200 -0.63637 -0.56296 -0.55596 -0.54977 -0.50480 -0.48332 -0.45997 -0.44327 -0.43312 -0.42546 -0.40319 -0.39894 -0.38611 -0.37897 -0.37694 -0.37174 -0.35354 -0.34731 -0.33970 -0.33444 -0.32538 -0.32356 -0.30593 -0.28414 -0.27720 -0.26650 -0.26213 -0.24446 -0.22491 -0.19899 -0.17500 -0.04725 -0.04041 -0.02926 -0.01032 0.01116 0.06097 0.06838 0.08300 0.09073 0.10446 0.11350 0.11994 0.12263 0.12690 0.14131 0.14324 0.15323 0.15993 0.16293 0.17072 0.17857 0.19041 0.20295 0.20875 0.21704 0.22687 0.23811 0.24392 0.25643 0.27298 0.27960 0.28261 0.28891 0.29163 0.30338 0.32339 0.33194 0.33781 0.33851 0.34831 0.35391 0.36113 0.37716 0.38368 0.39042 0.39386 0.39474 0.40955 0.41543 0.42442 0.42798 0.43142 0.44793 0.45773 0.46207 0.47052 0.49757 0.51819 0.53198 0.54470 0.55978 0.58046 0.60762 0.61746 0.63577 0.64076 0.66348 0.68565 0.69960 0.71428 0.72860 0.73967 0.76885 0.78725 0.80659 0.83583 0.86570 0.87603 0.88504 0.90550 0.91681 0.93523 0.95081 0.95879 0.97400 0.99877 1.02746 1.04283 1.05635 1.07001 1.09440 1.09743 1.12003 1.14806 1.16722 1.18518 1.20758 1.21587 1.26101 1.31307 1.37519 1.41352 1.48636 1.49375 5.88048 5.89803 5.90883 5.91521 5.91757 5.94390 8.78994 8.88801 22.29166 22.43153 22.51326 22.51697 22.55541 22.57434 22.59726 22.63550 22.65419 22.67698 22.76830 31.50007 31.58642 217.68653 217.80287 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 Cl Cl N N C C C C C C C C C C C H H H H H H H H H H H H -0.069439 -0.067254 -0.132785 -0.052957 -0.449634 -0.372000 -0.507073 0.146887 -0.629687 0.361475 -0.258821 -0.362411 -0.226999 -0.213226 -0.113131 0.239054 0.233179 0.229339 0.225238 0.259347 0.239995 0.248052 0.263745 0.224586 0.255073 0.275820 0.253626 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 Cl Cl N N C C C C C C C C C C C -0.069439 -0.067254 -0.132785 -0.052957 0.022600 0.082577 -0.007732 0.146887 0.106696 0.361475 -0.258821 -0.107338 0.048821 0.040399 -0.113131 0.00000 -2.06510029e+00 -3.54424134e-01 1.00141790e+00 2.38512653e+02 -6.82178098e+00 1.31260347e+02 6.16769274e+00 6.04460207e+00 9.98698548e+01 -23.4144 -5.4826 -3.1479 -0.0016 0.0018 0.0024 19.2518 36.8041 53.0543 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 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 4.6039 36.7086 52.2752 68.3861 128.7834 130.9650 144.6792 166.9726 178.7367 206.1787 254.8021 265.9974 308.7112 344.7130 366.5027 430.8460 443.0085 472.6875 533.2487 565.6179 581.4410 621.4720 647.6085 676.3126 698.1823 727.2064 809.4411 837.8911 851.9825 857.3126 890.0253 932.3516 938.5031 975.2541 1016.5800 1051.6192 1071.1341 1076.5195 1104.1410 1115.1995 1129.1468 1161.8919 1193.5813 1212.5685 1227.9579 1240.5648 1263.3650 1289.7172 1299.8464 1322.0034 1324.3171 1387.0614 1400.7202 1443.9466 1450.9611 1461.6671 1468.5186 1476.9656 1486.9798 1502.4790 1542.1607 1586.4188 1693.4480 2950.7624 2972.4054 3010.3916 3017.7275 3031.7915 3048.7467 3090.1959 3105.3955 3109.2636 3153.0570 3174.3372 3178.4184 1.4826 7.0922 2.3674 3.6973 2.9257 4.6539 2.0293 6.1236 15.9259 2.7152 5.9981 5.6929 5.1754 3.8733 10.7511 3.5680 5.5408 4.4343 4.4197 4.2662 3.3929 5.1522 5.5490 3.8064 4.3413 4.5646 1.4775 3.2959 2.3413 1.3742 1.4368 2.4002 1.3334 2.3218 3.9238 2.3219 1.5916 2.3905 1.8594 1.3983 1.4023 1.3202 1.8077 1.3034 1.5783 1.8364 2.0062 1.8192 1.5911 1.9237 2.8563 4.4939 2.2970 1.5930 1.7906 1.1327 1.0543 1.0867 1.0876 1.1613 8.3083 7.3474 10.3121 1.0649 1.0374 1.0671 1.0838 1.0761 1.1009 1.1012 1.1000 1.0975 1.0881 1.0966 1.0938 0.0000 0.0056 0.0038 0.0102 0.0286 0.0470 0.0250 0.1006 0.2998 0.0680 0.2294 0.2373 0.2906 0.2712 0.8509 0.3902 0.6407 0.5837 0.7405 0.8041 0.6758 1.1724 1.3712 1.0258 1.2468 1.4222 0.5704 1.3633 1.0013 0.5951 0.6706 1.2293 0.6920 1.3011 2.3891 1.5129 1.0759 1.6323 1.3356 1.0246 1.0534 1.0501 1.5173 1.1292 1.4022 1.6652 1.8866 1.7829 1.5839 1.9809 2.9515 5.0940 2.6553 1.9569 2.2210 1.4258 1.3396 1.3967 1.4168 1.5446 11.6419 10.8948 17.4237 5.4629 5.4000 5.6976 5.8150 5.8279 6.0287 6.1956 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