Gaussian 09 GINC-KIMIK2024 CBGUSER 000244163 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5320.inp" -scrdir="/scratch/" chk=000244163.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244163 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 27 13 4 5 14 15 7 16 17 6 8 9 10 13 18 19 11 20 12 21 22 23 24 12 25 26 1.3805 0.9934 1.2083 1.5369 1.5059 1.108 1.1102 1.5309 1.1078 1.1121 1.4118 1.4024 1.4045 1.4938 1.4982 1.113 1.1134 1.3968 1.0886 1.3964 1.0885 1.1048 1.097 1.0995 1.3973 1.0873 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 4 4 4 5 5 14 3 3 3 7 7 16 3 3 6 5 5 9 4 4 4 13 13 18 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 27 5 14 15 14 15 15 7 16 17 16 17 17 6 8 8 9 10 10 13 18 19 18 19 19 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 2 7 7 112.9079 110.3619 110.1765 110.351 110.6693 110.0948 105.0718 112.2978 109.7108 109.6315 109.6071 109.6891 105.6909 121.4359 118.9893 119.5722 119.1412 121.7313 119.122 111.6357 111.163 110.424 109.9148 108.7447 104.7112 120.7578 119.7337 119.5085 120.8121 119.6237 119.5642 112.7829 112.6593 110.9319 106.4071 106.5456 107.1226 119.7548 120.0531 120.1921 119.9616 119.9353 120.103 119.2137 109.3992 131.3853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 8 8 3 3 6 6 5 5 10 10 5 5 5 9 9 9 4 4 18 18 19 19 5 5 20 20 6 6 21 21 8 8 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 2 7 7 16 17 7 16 17 7 16 17 6 8 6 8 6 8 13 18 19 13 18 19 13 18 19 9 10 9 10 11 20 11 20 12 21 12 21 22 23 24 22 23 24 1 2 1 2 1 2 12 25 12 25 11 26 11 26 9 26 9 26 -0.4338 179.129 167.2083 -70.6387 45.0069 -70.2785 51.8745 167.5201 45.3016 167.4547 -76.8998 -86.4236 92.9897 151.3527 -29.2341 35.6342 -144.9525 -72.6966 50.4303 166.1989 165.0915 -71.7816 43.987 49.4721 172.599 -71.6324 179.6119 -1.2465 0.202 179.3436 -179.6058 0.4031 -0.1814 179.8275 -0.1241 179.8364 -179.2883 0.6722 40.0118 160.498 -79.4179 -140.8465 -20.3602 99.7238 164.7362 -15.7723 40.9023 -139.6062 -73.1877 106.3038 0.0785 -179.9159 -179.9304 0.0752 0.0218 -179.9975 -179.9387 0.0419 0.0022 -179.9784 179.9967 0.016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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= 5671 NPrTT= 28756 LenC2= 5296 LenP2D= 18164. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 6.90D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00350 0.00421 0.00735 0.00806 0.01466 0.01587 0.01959 0.02004 0.02078 0.02087 0.02102 0.02127 0.02129 0.02132 0.03649 0.03811 0.04538 0.04671 0.04884 0.05219 0.05428 0.07045 0.07249 0.08319 0.09064 0.09709 0.12333 0.12717 0.13339 0.15424 0.15556 0.15995 0.16000 0.16003 0.16009 0.16043 0.16313 0.19499 0.21982 0.22000 0.22433 0.22638 0.23486 0.24483 0.24988 0.25853 0.26424 0.29009 0.30595 0.31939 0.32263 0.32333 0.32403 0.32614 0.32714 0.32846 0.32920 0.33356 0.33777 0.33964 0.34232 0.34980 0.35014 0.35067 0.35208 0.41211 0.42398 0.42960 0.45040 0.45712 0.46068 0.47837 0.48845 0.91097 RFO step: Lambda=-1.04832206D-07. 1 2 0.00046329 0.00000014 0.00000014 0.00000008 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 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 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 2.65184 1.88225 2.36518 2.94022 2.87799 2.09379 2.08806 2.91261 2.09059 2.08926 2.70152 2.67964 2.68081 2.87481 2.86853 2.09092 2.09476 2.66895 2.07472 2.67040 2.07332 2.08716 2.08566 2.09372 2.66930 2.07094 2.07118 1.90623 1.94923 1.89559 1.89610 1.91844 1.93077 1.87166 1.97445 1.90170 1.90718 1.90439 1.90858 1.86432 2.11792 2.08418 2.08033 2.07104 2.12201 2.08986 1.97335 1.95036 1.93319 1.88930 1.86501 1.84619 2.12180 2.07448 2.08690 2.12359 2.07447 2.08512 1.96961 1.93380 1.93852 1.88846 1.85485 1.87422 2.08273 2.09896 2.10149 2.08685 2.09561 2.10072 2.12233 1.93929 2.22142 -0.01081 3.11439 3.07701 -1.08477 0.94632 -1.08767 1.03373 3.06482 0.94270 3.06410 -1.18799 -1.54369 1.55601 2.63428 -0.54920 0.57060 -2.61288 -1.24047 0.89635 2.95004 2.92282 -1.22354 0.83015 0.88944 3.02626 -1.20324 3.09246 -0.07425 -0.00733 3.10914 -3.09454 0.05141 0.00607 -3.13117 0.00320 3.14150 -3.11375 0.02455 0.84392 2.96465 -1.23696 -2.32306 -0.20232 1.87925 2.94702 -0.21212 0.77648 -2.38266 -1.20484 1.91920 -0.00041 -3.13906 3.13679 -0.00185 0.00244 3.14101 -3.13584 0.00274 -0.00384 3.14078 3.13480 -0.00377 0.00021 0.00001 -0.00007 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 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 -0.00001 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 0.00049 0.00003 -0.00010 -0.00014 0.00002 0.00003 0.00004 -0.00003 0.00000 0.00002 -0.00013 0.00011 0.00007 -0.00002 0.00005 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00007 0.00001 0.00001 -0.00017 0.00027 0.00014 -0.00009 -0.00023 -0.00012 0.00003 -0.00006 0.00007 0.00014 -0.00012 0.00001 -0.00005 0.00009 -0.00009 0.00000 -0.00001 -0.00009 0.00010 0.00007 0.00002 -0.00001 -0.00005 -0.00011 0.00007 0.00002 -0.00002 0.00000 0.00004 -0.00010 0.00006 -0.00014 0.00006 0.00015 -0.00001 -0.00008 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00018 0.00018 0.00011 -0.00008 0.00043 0.00029 0.00035 0.00041 0.00028 0.00034 0.00047 0.00033 0.00039 0.00015 0.00012 -0.00005 -0.00007 0.00013 0.00011 0.00012 0.00012 0.00022 0.00015 0.00016 0.00025 0.00027 0.00027 0.00036 0.00001 0.00006 0.00003 0.00009 0.00003 -0.00006 0.00001 -0.00008 -0.00001 -0.00007 -0.00006 -0.00012 0.00035 0.00028 0.00044 0.00040 0.00034 0.00050 0.00026 0.00006 0.00023 0.00003 0.00022 0.00002 -0.00007 -0.00003 0.00002 0.00005 -0.00006 -0.00003 0.00000 0.00003 0.00009 0.00007 0.00006 0.00003 0.00019 0.00001 -0.00006 -0.00005 0.00003 -0.00001 -0.00001 0.00000 0.00004 -0.00002 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00001 0.00003 -0.00001 0.00003 0.00004 0.00000 0.00000 -0.00011 -0.00004 -0.00011 0.00009 0.00011 0.00000 -0.00004 -0.00003 0.00009 -0.00004 0.00005 -0.00006 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00005 0.00002 0.00003 0.00002 -0.00005 -0.00005 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00005 -0.00008 0.00013 -0.00023 -0.00001 -0.00042 -0.00031 -0.00029 -0.00039 -0.00028 -0.00026 -0.00045 -0.00034 -0.00033 -0.00042 -0.00016 -0.00032 -0.00006 -0.00033 -0.00007 0.00006 0.00002 0.00005 -0.00007 -0.00012 -0.00008 -0.00006 -0.00010 -0.00007 0.00029 0.00014 0.00004 -0.00012 -0.00030 -0.00014 -0.00005 0.00011 -0.00010 -0.00001 0.00005 0.00014 0.00026 0.00025 0.00023 0.00010 0.00010 0.00008 -0.00015 0.00009 -0.00011 0.00013 -0.00015 0.00009 0.00012 0.00005 -0.00004 -0.00011 0.00017 0.00005 0.00008 -0.00004 -0.00018 -0.00006 -0.00011 0.00002 0.00068 0.00004 -0.00016 -0.00019 0.00005 0.00001 0.00003 -0.00003 0.00004 0.00000 -0.00009 0.00010 0.00006 -0.00002 0.00005 -0.00002 -0.00001 -0.00004 0.00003 -0.00005 0.00003 0.00005 0.00001 0.00001 0.00011 0.00001 0.00001 -0.00028 0.00023 0.00002 0.00000 -0.00012 -0.00012 -0.00002 -0.00008 0.00016 0.00009 -0.00006 -0.00005 -0.00006 0.00009 -0.00008 0.00000 0.00003 -0.00009 0.00006 0.00004 0.00001 0.00000 -0.00006 -0.00008 0.00010 -0.00001 -0.00003 0.00005 -0.00001 -0.00007 0.00008 -0.00012 0.00002 0.00011 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 -0.00026 0.00031 -0.00013 -0.00009 0.00001 -0.00002 0.00006 0.00002 0.00000 0.00007 0.00001 -0.00001 0.00006 -0.00027 -0.00004 -0.00037 -0.00013 -0.00020 0.00003 0.00018 0.00014 0.00027 0.00008 0.00004 0.00016 0.00021 0.00017 0.00029 0.00030 0.00021 0.00007 -0.00003 -0.00028 -0.00020 -0.00005 0.00003 -0.00011 -0.00008 -0.00001 0.00002 0.00061 0.00054 0.00068 0.00051 0.00044 0.00058 0.00012 0.00015 0.00012 0.00016 0.00008 0.00011 0.00005 0.00001 -0.00002 -0.00006 0.00012 0.00002 0.00009 -0.00001 -0.00009 0.00001 -0.00005 0.00005 2.65252 1.88229 2.36502 2.94003 2.87804 2.09380 2.08809 2.91258 2.09062 2.08926 2.70143 2.67974 2.68088 2.87478 2.86858 2.09089 2.09474 2.66891 2.07474 2.67035 2.07335 2.08721 2.08567 2.09373 2.66940 2.07095 2.07119 1.90595 1.94946 1.89561 1.89610 1.91832 1.93065 1.87164 1.97437 1.90186 1.90727 1.90432 1.90853 1.86427 2.11801 2.08410 2.08033 2.07107 2.12192 2.08992 1.97338 1.95037 1.93319 1.88924 1.86492 1.84629 2.12178 2.07445 2.08694 2.12358 2.07439 2.08521 1.96950 1.93382 1.93863 1.88846 1.85480 1.87427 2.08273 2.09896 2.10150 2.08685 2.09560 2.10073 2.12229 1.93903 2.22173 -0.01093 3.11430 3.07702 -1.08478 0.94638 -1.08765 1.03373 3.06490 0.94272 3.06409 -1.18792 -1.54396 1.55597 2.63391 -0.54934 0.57040 -2.61285 -1.24029 0.89650 2.95031 2.92290 -1.22350 0.83031 0.88965 3.02643 -1.20295 3.09276 -0.07405 -0.00726 3.10912 -3.09482 0.05120 0.00602 -3.13114 0.00309 3.14142 -3.11376 0.02457 0.84453 2.96519 -1.23629 -2.32255 -0.20188 1.87983 2.94713 -0.21197 0.77660 -2.38250 -1.20476 1.91931 -0.00036 -3.13905 3.13677 -0.00191 0.00256 3.14103 -3.13575 0.00273 -0.00393 3.14079 3.13475 -0.00372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000207 0.000021 0.002065 0.000463 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.056855e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 13 27 13 4 5 14 15 7 16 17 6 8 9 10 13 18 19 11 20 12 21 22 23 24 12 25 26 1.4033 0.996 1.2516 1.5559 1.523 1.108 1.105 1.5413 1.1063 1.1056 1.4296 1.418 1.4186 1.5213 1.518 1.1065 1.1085 1.4123 1.0979 1.4131 1.0972 1.1045 1.1037 1.1079 1.4125 1.0959 1.096 -DE/DX = 0.0002|-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 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 13 4 4 4 5 5 14 3 3 3 7 7 16 3 3 6 5 5 9 4 4 4 13 13 18 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 27 5 14 15 14 15 15 7 16 17 16 17 17 6 8 8 9 10 10 13 18 19 18 19 19 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 2 7 7 109.2191 111.6827 108.6094 108.6386 109.9184 110.6252 107.238 113.1276 108.9595 109.2731 109.1133 109.3535 106.8178 121.3482 119.4148 119.1942 118.662 121.5825 119.7399 113.0644 111.7473 110.7636 108.2488 106.8571 105.779 121.57 118.8592 119.5704 121.6729 118.8582 119.4686 112.8505 110.7988 111.0692 108.2005 106.2754 107.3849 119.3316 120.2615 120.4066 119.5678 120.0694 120.3626 121.6008 111.1133 127.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 5 5 5 14 14 14 15 15 15 4 4 14 14 15 15 3 3 3 16 16 16 17 17 17 3 3 8 8 3 3 6 6 5 5 10 10 5 5 5 9 9 9 4 4 18 18 19 19 5 5 20 20 6 6 21 21 8 8 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 2 7 7 16 17 7 16 17 7 16 17 6 8 6 8 6 8 13 18 19 13 18 19 13 18 19 9 10 9 10 11 20 11 20 12 21 12 21 22 23 24 22 23 24 1 2 1 2 1 2 12 25 12 25 11 26 11 26 9 26 9 -0.6192 178.4414 176.3 -62.1527 54.2204 -62.3189 59.2284 175.6015 54.0129 175.5602 -68.0667 -88.4471 89.1527 150.9332 -31.467 32.6932 -149.707 -71.0737 51.3573 169.0248 167.4655 -70.1035 47.5641 50.9609 173.3919 -68.9406 177.1848 -4.2542 -0.4202 178.1408 -177.3043 2.9454 0.3476 -179.4027 0.1835 179.9946 -178.4046 1.4065 48.353 169.8622 -70.8728 -133.1013 -11.592 107.6729 168.8517 -12.1537 44.4891 -136.5163 -69.0324 109.9621 -0.0237 -179.8548 179.7249 -0.1063 0.1397 179.9668 -179.6703 0.1568 -0.2202 179.9533 179.6108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.234713 0.000000 4.233812 3.366341 0.000000 3.694882 2.924392 1.536860 0.000000 5.584382 4.283700 1.505858 2.498010 0.000000 6.000059 4.261397 2.545292 3.319929 1.411834 0.000000 2.350373 2.469466 2.547757 1.530920 3.857200 4.593569 0.000000 6.708028 5.597248 2.506256 3.341413 1.402404 2.431937 4.755479 0.000000 7.388154 5.569011 3.822190 4.543092 2.428434 1.404541 5.912321 2.787922 0.000000 5.316734 3.327184 2.983005 3.544120 2.538315 1.493785 4.447368 3.814536 2.499255 0.000000 7.968989 6.641923 3.800108 4.560748 2.433408 2.813661 6.037942 1.396826 2.418937 4.307006 0.000000 8.263463 6.628418 4.312965 5.053187 2.807514 2.435527 6.528663 2.416804 1.396370 3.791442 1.397318 0.000000 1.380475 1.208305 3.145356 2.505930 4.371154 4.722687 1.498208 5.542502 6.090594 4.098252 6.742192 6.973616 0.000000 4.552150 4.174420 1.108049 2.182756 2.161781 3.413522 2.888477 2.645586 4.559220 3.992796 4.022568 4.804022 3.707727 0.000000 3.744415 2.806933 1.110247 2.186638 2.156173 2.716633 2.699056 3.357907 4.084943 2.644472 4.536922 4.824979 2.758043 1.760739 0.000000 4.510022 3.970757 2.176580 1.107771 2.833894 3.849936 2.170037 3.215850 4.876366 4.380774 4.398157 5.105498 3.444481 2.467042 3.092694 0.000000 4.019040 2.688379 2.178825 1.112142 2.631699 3.000676 2.174361 3.602288 4.137147 3.043480 4.592742 4.811841 2.680027 3.092376 2.638367 1.769293 0.000000 2.487360 3.244049 2.747448 2.193823 4.203417 5.137074 1.113021 4.952143 6.464793 5.106985 6.318661 6.968652 2.149289 2.654411 2.874003 2.607619 3.107046 0.000000 2.714788 3.085206 3.500773 2.184755 4.676124 5.397513 1.113442 5.447532 6.640075 5.273813 6.679726 7.198909 2.134600 3.803563 3.780479 2.420844 2.599975 1.762951 0.000000 6.749021 5.977560 2.697884 3.422989 2.160100 3.418676 4.697217 1.088570 3.876481 4.694894 2.152673 3.400874 5.701747 2.421618 3.663604 3.055698 3.950846 4.695917 5.321229 0.000000 7.914204 5.931321 4.702378 5.347892 3.415724 2.160808 6.637283 3.876438 1.088529 2.693606 3.402652 2.152827 6.623913 5.515297 4.802074 5.768783 4.795139 7.267485 7.348710 4.964986 0.000000 4.362828 2.292730 2.728440 2.881242 2.775533 2.174916 3.569495 4.136544 3.356853 1.104840 4.859977 4.547061 3.104578 3.805892 2.358839 3.830762 2.290876 4.347571 4.330717 4.862991 3.640091 0.000000 6.051755 3.906373 4.031740 4.414832 3.439276 2.167379 5.303187 4.585789 2.638391 1.097037 4.823442 4.025148 4.842004 5.062309 3.726612 5.201099 3.716170 6.061595 6.024485 5.546980 2.391412 1.763200 0.000000 5.299835 3.499013 3.229082 4.077251 2.992626 2.147961 4.774214 4.260990 3.096973 1.099473 4.807039 4.335964 4.259104 4.082261 2.569973 4.994674 3.800288 5.264810 5.721323 5.075066 3.240695 1.766741 1.767077 0.000000 8.851498 7.640219 4.663229 5.366983 3.416808 3.900997 6.827141 2.157472 3.405636 5.394315 1.087338 2.159391 7.656765 4.706910 5.469417 5.031378 5.476761 7.026443 7.404007 2.477554 4.301323 5.929301 5.889673 5.873313 0.000000 9.321539 7.620639 5.401057 6.103629 3.895621 3.418838 7.590551 3.404387 2.156449 4.655119 2.159087 1.088112 8.018917 5.869977 5.893505 6.107806 5.803481 8.048527 8.226685 4.300489 2.476444 5.470421 4.702390 5.180080 2.489891 0.000000 0.993397 2.361031 4.896306 4.469232 6.161629 6.394813 3.247992 7.375676 7.763278 5.507768 8.583156 8.751253 1.990013 5.294741 4.243646 5.365701 4.644695 3.447715 3.611035 7.510867 8.177689 4.572320 6.137000 5.387754 9.515976 9.786344 0.000000 1.9349972 0.3920222 0.3396948 -9.89836 -9.89747 -9.89448 -9.88971 -9.88940 -9.88909 -9.88697 -9.86908 -1.03999 -0.95085 -0.77919 -0.74122 -0.69700 -0.68622 -0.64085 -0.60798 -0.58084 -0.53403 -0.52596 -0.50486 -0.46384 -0.44928 -0.43075 -0.42405 -0.41275 -0.39327 -0.37586 -0.37121 -0.36799 -0.35450 -0.35269 -0.33756 -0.33132 -0.32034 -0.31501 -0.30123 -0.29721 -0.28448 -0.28023 -0.27580 -0.24142 -0.21231 -0.20238 -0.04744 -0.02295 -0.02023 0.03760 0.07934 0.09915 0.10498 0.10773 0.11900 0.12908 0.14116 0.14423 0.14850 0.15076 0.15668 0.16055 0.17613 0.17965 0.18258 0.19023 0.20567 0.21172 0.21363 0.22770 0.23845 0.25984 0.26076 0.27345 0.27706 0.28480 0.29891 0.30866 0.31695 0.32584 0.34697 0.35796 0.36698 0.37486 0.38151 0.38627 0.39299 0.39986 0.40444 0.40975 0.41752 0.41907 0.43157 0.43987 0.44808 0.45592 0.47864 0.49214 0.50386 0.52403 0.55003 0.56396 0.57689 0.59520 0.60590 0.63368 0.64099 0.66126 0.67086 0.68385 0.74044 0.75391 0.76854 0.77253 0.79873 0.83156 0.84380 0.89150 0.90192 0.93011 0.93961 0.94460 0.97213 1.00396 1.02146 1.04300 1.06946 1.09627 1.09916 1.11351 1.13461 1.18966 1.20670 1.21020 1.24755 1.28123 1.32076 1.34177 1.38436 1.44090 1.49111 1.57498 1.71739 22.32597 22.39731 22.54098 22.57313 22.59660 22.65704 22.66945 22.68383 22.71052 22.72099 22.82086 41.45161 41.53952 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.80663 -18.77267 -10.04137 -9.92060 -9.90213 -9.89836 -9.89747 -9.89448 -9.88971 -9.88940 -9.88909 -9.88697 -9.86908 -1.03999 -0.95085 -0.77919 -0.74122 -0.69700 -0.68622 -0.64085 -0.60798 -0.58084 -0.53403 -0.52596 -0.50486 -0.46384 -0.44928 -0.43075 -0.42405 -0.41275 -0.39327 -0.37586 -0.37121 -0.36799 -0.35450 -0.35269 -0.33756 -0.33132 -0.32034 -0.31501 -0.30123 -0.29721 -0.28448 -0.28023 -0.27580 -0.24142 -0.21231 -0.20238 -0.04744 -0.02295 -0.02023 0.03760 0.07934 0.09915 0.10498 0.10773 0.11900 0.12908 0.14116 0.14423 0.14850 0.15076 0.15668 0.16055 0.17613 0.17965 0.18258 0.19023 0.20567 0.21172 0.21363 0.22770 0.23845 0.25984 0.26076 0.27345 0.27706 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0.16111 -0.29056 0.05438 -0.11041 0.20003 -0.06843 -0.09412 -0.04304 -0.19830 -0.22601 0.07469 0.15375 -0.01695 -0.74472 0.21716 0.69936 0.71270 1.33315 -1.09932 -0.13502 -0.03008 -0.44290 0.04011 0.05171 -0.04352 -0.08669 0.12180 -0.00300 0.02996 -0.04119 -0.13237 0.17188 0.34098 -0.17786 0.03040 0.02653 -0.35130 0.23675 0.35806 -0.10593 -0.21992 0.00087 -0.19634 -0.30238 -0.00799 0.01159 -0.03630 -0.04554 0.00556 -0.04636 0.01203 -0.00532 -0.00454 0.00319 -0.00001 -0.00376 0.00330 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13231 0.85943 0.95074 0.87612 1.07546 1.16456 1.22535 0.28722 0.37516 0.47095 1.13244 0.85923 0.97246 0.83483 1.24048 1.10981 1.06514 0.40802 0.21387 0.37704 1.17423 0.81413 0.71935 0.70901 0.88355 0.92843 0.87668 0.10747 0.24017 0.14267 1.17429 0.81424 0.72379 0.62600 0.84314 0.93447 0.88382 0.05396 0.22248 0.12578 1.17436 0.81386 0.75401 0.39850 0.90315 0.91999 0.77745 -0.12204 -0.19064 0.18214 1.17437 0.81386 0.75662 0.38913 0.91757 0.91155 0.76680 -0.07716 -0.14780 0.19742 1.17422 0.81419 0.72556 0.64443 0.89829 0.86638 0.93213 0.09375 0.13686 0.21331 1.17436 0.81401 0.75304 0.52501 0.92268 0.93374 0.77501 0.06940 0.20349 0.25633 1.17437 0.81401 0.75321 0.52813 0.91837 0.93675 0.77347 0.06957 0.19515 0.24907 1.17413 0.81422 0.71911 0.75570 0.93482 0.89831 0.92439 0.21341 0.19716 0.24596 1.17437 0.81413 0.75392 0.51044 0.92585 0.92994 0.77079 0.06923 0.06645 0.23752 1.17438 0.81413 0.75479 0.51646 0.93572 0.92018 0.76817 0.14512 -0.02749 0.24163 1.17463 0.81392 0.81483 0.20852 0.78993 0.93401 0.72993 0.07411 0.11177 0.16346 0.51446 0.26775 0.51328 0.25338 0.51356 0.25996 0.50932 0.25385 0.50326 0.24463 0.50326 0.23488 0.52141 0.24236 0.52078 0.24353 0.50564 0.21282 0.51446 0.25865 0.51086 0.25790 0.52076 0.25256 0.52039 0.25261 0.47293 0.15292 -1.5683 -0.9840 -0.0850 1.8534 -70.1894 -73.8072 -79.1352 -0.7085 2.0568 -1.8234 4.1879 0.5701 -4.7579 -0.7085 2.0568 -1.8234 -20.1074 -15.2249 -8.6737 6.1414 23.0262 -1.6368 -17.0140 -1.1516 -5.0157 10.9672 -2880.3792 -702.8653 -180.7639 -150.8237 91.7954 51.8194 12.4044 10.7847 3.1179 -600.8613 -581.0911 -151.2495 -30.9821 17.1764 14.9601 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 0 164.11649999999997 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318702 0.000000 4.363681 3.332357 0.000000 3.777559 2.921494 1.555897 0.000000 5.799068 4.410472 1.522965 2.547783 0.000000 6.355231 4.529169 2.574578 3.399943 1.429582 0.000000 2.409988 2.484382 2.584612 1.541287 3.928791 4.750333 0.000000 6.845586 5.701719 2.539963 3.372099 1.418003 2.456014 4.762563 0.000000 7.755702 5.883407 3.859896 4.613688 2.449831 1.418626 6.054325 2.801698 0.000000 5.793965 3.685772 3.020160 3.664967 2.576042 1.521282 4.698378 3.864353 2.543214 0.000000 8.164433 6.829095 3.852072 4.605808 2.470314 2.855089 6.071853 1.412346 2.441734 4.375717 0.000000 8.563295 6.904546 4.368494 5.117688 2.846770 2.472768 6.624724 2.438135 1.413114 3.855623 1.412531 0.000000 1.403292 1.251598 3.201264 2.552043 4.539082 5.020914 1.517960 5.654062 6.404542 4.499680 6.915663 7.236239 0.000000 4.552601 4.041883 1.107985 2.179150 2.167210 3.433738 2.837844 2.675736 4.590422 4.016124 4.071513 4.855977 3.638903 0.000000 3.943340 2.709917 1.104955 2.177302 2.173913 2.736565 2.771925 3.406746 4.128427 2.642560 4.609315 4.896378 2.826991 1.781618 0.000000 4.574734 3.978635 2.182471 1.106291 2.802632 3.830040 2.171654 3.159598 4.827021 4.421829 4.331532 5.045187 3.483457 2.494206 3.085644 0.000000 4.085772 2.700235 2.186026 1.105589 2.744579 3.139158 2.174238 3.725771 4.290001 3.177307 4.746548 4.978517 2.732263 3.090295 2.557340 1.775941 0.000000 2.543975 3.239178 2.798704 2.205350 4.245990 5.268899 1.106467 4.907048 6.569956 5.348066 6.292253 7.013732 2.140179 2.606881 3.019766 2.601901 3.105725 0.000000 2.709937 3.096056 3.537314 2.194472 4.735239 5.525910 1.108497 5.446765 6.749084 5.494001 6.692041 7.263650 2.123408 3.785097 3.829794 2.445151 2.584259 1.766376 0.000000 6.774985 5.994900 2.721112 3.429949 2.172309 3.446603 4.634290 1.097894 3.899574 4.744707 2.174974 3.432472 5.716506 2.442438 3.704785 3.009273 4.049004 4.567516 5.265491 0.000000 8.345927 6.303623 4.742383 5.428064 3.441621 2.172248 6.813605 3.898846 1.097153 2.726822 3.433762 2.173951 6.990009 5.549729 4.843006 5.728193 4.947150 7.411626 7.488420 4.996716 0.000000 4.922332 2.728809 2.840848 3.060174 2.855808 2.199800 3.916580 4.219984 3.362989 1.104476 4.932523 4.586404 3.601692 3.916809 2.425814 3.931102 2.411937 4.702636 4.625510 4.961918 3.613091 0.000000 6.653076 4.423337 4.094819 4.611836 3.479531 2.173660 5.651749 4.627057 2.634404 1.103681 4.865223 4.044960 5.368648 5.099325 3.738891 5.311343 3.961396 6.376848 6.361725 5.598686 2.357407 1.788705 0.000000 5.689061 3.714281 3.170702 4.098186 2.974339 2.180299 4.918575 4.270062 3.200182 1.107948 4.875124 4.441608 4.537468 4.001832 2.484985 4.957125 3.825995 5.413015 5.841181 5.060703 3.374585 1.770116 1.782244 0.000000 8.999842 7.807427 4.720120 5.405300 3.459853 3.950954 6.829032 2.180758 3.439023 5.471528 1.095894 2.182476 7.796462 4.763047 5.550795 4.963338 5.631315 6.956518 7.384841 2.506435 4.343845 6.011488 5.940557 5.948022 0.000000 9.638780 7.924930 5.464418 6.172043 3.942756 3.460691 7.691461 3.436030 2.179498 4.722307 2.182113 1.096024 8.299412 5.932382 5.974061 6.047090 5.977248 8.094829 8.292215 4.343823 2.502026 5.500606 4.716706 5.308603 2.521210 0.000000 0.996042 2.390325 4.977057 4.508671 6.350253 6.733864 3.277442 7.501001 8.133720 5.965363 8.779558 9.057578 1.970164 5.253409 4.377117 5.396921 4.663789 3.490253 3.590454 7.525006 8.621531 5.088850 6.734433 5.769298 9.670468 10.117900 0.000000 1.9110788 0.3665180 0.3195798 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= 156 156 156 156 156 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 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= 5671 NPrTT= 28756 LenC2= 5264 LenP2D= 17979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.967783902650 -577.008248388354 -0.040464485704 -577.184991306552 -0.176742918198 -576.414576078801 0.770415227751 -577.186907286469 -0.772331207668 -577.273537634461 -0.086630347992 -577.274420533091 -0.000882898629 -577.274566651027 -0.000146117936 -577.274580222623 -0.000013571597 -577.274581667178 -0.000001444555 -577.274656347815 -0.000074680637 -577.274656422656 -0.000000074841 -577.274656442063 -0.000000019407 -577.274656486135 -0.000000044073 -577.274656493641 -0.000000007506 -577.274656494051 -0.000000000410 -577.274656494106 -0.000000000055 -577.274656494107 0.000000000000 -577.274656494 18 5.749722476842e+02 -2.873280650348e+03 9.574330604429e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.17014368e-01 -3.87128951e-01 -3.34249830e-02 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 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025500113 -0.013179087 -0.009730215 0.037887477 0.056497329 0.011984646 -0.002758212 0.002840394 -0.008802773 -0.000443530 -0.001101335 0.009201240 -0.003145904 -0.004535455 -0.006972283 0.001794666 0.004949832 0.002726431 0.004950513 -0.014000996 0.006691339 0.000569976 -0.004486861 -0.000158323 0.001587238 0.003021073 0.001311695 -0.013736573 0.006178835 0.002909846 0.006799692 -0.008232235 0.001296918 0.011132402 0.002185774 0.001800307 -0.032323932 -0.040749089 -0.009384138 0.000450321 -0.001269451 0.002408155 -0.000416106 -0.000174786 0.003557445 0.000399977 0.000415392 -0.001365908 -0.001551061 -0.002265851 -0.002900992 -0.000002179 0.005482678 0.001771258 -0.000193235 0.003813116 -0.002358325 -0.002407485 -0.005280789 -0.001494233 0.000689631 0.005419458 0.000700008 0.000497802 0.000812388 -0.002029689 0.004559522 0.003067530 0.001189369 -0.002170910 0.001878626 -0.005413326 0.004217633 -0.004296312 0.000341579 0.005473053 0.000954446 0.000969855 0.003639336 0.002055376 0.001750114 0.056497329 0.011044107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -577.283914457790 -577.283934837159 -0.000020379370 -577.283932985916 0.000001851243 -577.283935109176 -0.000002123260 -577.283935173324 -0.000000064147 -577.283935178290 -0.000000004967 -577.283935178838 -0.000000000548 -577.283935178908 -0.000000000070 -577.283935178905 0.000000000003 -577.283935179 9 5.743471150689e+02 -2.844339051253e+03 9.433261375871e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816386 -18.774489 -10.044771 -9.923091 -9.905601 -9.903746 -9.903491 -9.896044 -9.895811 -9.895739 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0.795337 0.811340 0.823785 0.871197 0.899481 0.922711 0.933361 0.940021 0.967854 0.998405 1.014055 1.040682 1.066261 1.095082 1.102173 1.112910 1.128916 1.176992 1.197761 1.208771 1.218922 1.275342 1.280615 1.315270 1.346369 1.448179 1.486027 1.576899 1.701149 22.318296 22.386080 22.538184 22.570183 22.587673 22.649398 22.655166 22.676032 22.695061 22.703205 22.799353 41.448522 41.527920 29.116054 29.117060 15.958133 15.956026 15.955691 15.955089 15.958177 15.955756 15.956603 15.956052 15.954923 15.954977 15.955577 2.510898 2.857519 1.459103 1.427914 1.520748 1.528954 1.607077 1.506501 1.619285 1.558720 1.487277 1.426349 1.412126 1.029961 1.248612 1.899906 1.530355 1.370533 1.275895 1.324973 1.303307 1.288933 1.261924 1.871102 1.356901 1.249139 1.194579 1.228576 1.074573 1.817023 1.643437 1.747742 2.415206 1.160385 1.207908 2.256214 1.408161 1.406855 1.555637 1.243926 1.039891 1.490387 1.203658 1.127489 1.420132 1.647080 1.078671 1.393511 1.187908 1.134946 1.266064 1.187219 1.246152 1.290557 1.437613 1.523934 1.463575 1.179853 1.346560 1.286909 1.183921 1.196743 1.297921 1.156022 1.297076 1.376991 1.446195 1.292640 1.657371 1.667743 1.680951 2.076516 1.543201 1.988206 1.732933 1.691959 2.049538 1.752643 2.044719 2.083179 1.727591 1.735433 2.026280 1.985367 1.752836 2.310094 3.033302 1.736504 2.219479 2.166880 1.926023 2.232896 2.533659 2.154276 2.583262 2.081535 2.702326 2.421014 2.282471 2.412722 2.504599 2.524997 2.420593 2.523963 2.600346 2.925756 2.763696 3.019408 2.988113 2.923322 2.896176 2.949598 2.989946 2.870709 2.997791 2.957422 2.670048 2.678329 2.524535 2.749067 2.625523 2.597761 2.852540 2.855531 2.691869 2.847203 2.705928 2.741437 2.824722 2.945581 4.759090 5.184778 57.410673 57.402858 57.412484 57.408621 57.405620 57.392687 57.391146 57.393202 57.389221 57.392415 57.383859 105.854820 105.842082 5.743471150689D+02 PT1375.100S 2018-01-25T00:27:30.000+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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.417312 -0.213322 -0.595700 -0.401960 0.389211 0.297619 -0.499123 -0.427069 -0.412089 -0.877218 -0.252642 -0.243105 0.184884 0.217785 0.233341 0.226474 0.236831 0.252110 0.261863 0.236222 0.235690 0.281536 0.226896 0.231246 0.226682 0.227001 0.374152 0.00000 -9.90375 -9.90349 -9.89604 -9.89581 -9.89574 -9.89493 -9.89335 -9.87899 -1.02282 -0.94246 -0.77250 -0.73557 -0.69322 -0.68250 -0.63860 -0.60769 -0.57843 -0.53200 -0.52402 -0.50485 -0.45731 -0.44515 -0.42597 -0.42320 -0.41086 -0.39327 -0.37443 -0.36834 -0.36649 -0.35460 -0.35093 -0.33832 -0.33407 -0.32517 -0.31424 -0.30284 -0.29486 -0.28527 -0.28089 -0.27926 -0.24048 -0.21215 -0.20365 -0.05795 -0.02798 -0.02537 0.03269 0.07902 0.09367 0.09843 0.10783 0.11772 0.12610 0.13710 0.14076 0.14382 0.14732 0.14844 0.15650 0.16884 0.17191 0.17967 0.18245 0.19953 0.20284 0.20641 0.22712 0.23478 0.25218 0.25465 0.26989 0.27166 0.27755 0.29715 0.30636 0.31262 0.32066 0.34457 0.35200 0.35877 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81639 -18.77449 -10.04477 -9.92309 -9.90560 -9.90375 -9.90349 -9.89604 -9.89581 -9.89574 -9.89493 -9.89335 -9.87899 -1.02282 -0.94246 -0.77250 -0.73557 -0.69322 -0.68250 -0.63860 -0.60769 -0.57843 -0.53200 -0.52402 -0.50485 -0.45731 -0.44515 -0.42597 -0.42320 -0.41086 -0.39327 -0.37443 -0.36834 -0.36649 -0.35460 -0.35093 -0.33832 -0.33407 -0.32517 -0.31424 -0.30284 -0.29486 -0.28527 -0.28089 -0.27926 -0.24048 -0.21215 -0.20365 -0.05795 -0.02798 -0.02537 0.03269 0.07902 0.09367 0.09843 0.10783 0.11772 0.12610 0.13710 0.14076 0.14382 0.14732 0.14844 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0.11669 -0.00682 0.00542 0.12166 0.19415 0.26512 -0.06631 -0.24412 0.17591 -0.00563 0.02807 0.31658 -0.01422 0.14138 0.07328 -0.21124 -0.04795 -0.46120 0.07486 -0.44713 0.36567 0.63049 -0.33858 1.10671 1.30782 -0.74099 0.16706 0.50027 0.17632 0.08384 -0.03429 -0.11255 0.09532 -0.01460 -0.07484 -0.14502 0.12534 0.22164 -0.31895 -0.01600 0.21815 0.05595 -0.31961 0.19027 0.22019 -0.30074 -0.20459 -0.05344 0.18877 0.33728 -0.01003 0.01423 0.03645 -0.04798 0.00245 -0.02715 -0.03772 0.00003 -0.01117 0.00193 0.00027 -0.00564 0.00103 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85935 0.95516 0.89040 1.04736 1.16131 1.23321 0.27547 0.37953 0.47969 1.13254 0.85916 0.97601 0.85646 1.24069 1.08467 1.05070 0.42596 0.22767 0.38767 1.17425 0.81414 0.71881 0.71902 0.87235 0.93338 0.87238 0.10355 0.22795 0.14420 1.17431 0.81424 0.72469 0.62949 0.83666 0.93445 0.88141 0.05805 0.20909 0.12805 1.17441 0.81390 0.75280 0.42974 0.89460 0.91111 0.77099 -0.12417 -0.18933 0.18511 1.17442 0.81390 0.75507 0.42286 0.90626 0.90003 0.76297 -0.07447 -0.14213 0.19977 1.17424 0.81419 0.72700 0.64706 0.88850 0.87005 0.92918 0.08956 0.14405 0.20709 1.17439 0.81404 0.75216 0.54125 0.91420 0.92544 0.77240 0.06806 0.18885 0.25913 1.17440 0.81404 0.75309 0.53937 0.90835 0.92949 0.77114 0.07247 0.18724 0.25318 1.17418 0.81427 0.72067 0.74802 0.92524 0.88626 0.92288 0.21932 0.19074 0.24166 1.17441 0.81416 0.75368 0.52463 0.91582 0.92394 0.76744 0.06096 0.07511 0.23829 1.17442 0.81416 0.75450 0.52910 0.92809 0.91049 0.76601 0.14470 -0.02461 0.24360 1.17473 0.81396 0.81426 0.23886 0.78637 0.90746 0.71317 0.07487 0.10427 0.17665 0.51407 0.28103 0.51407 0.24403 0.51380 0.26178 0.51136 0.25653 0.50602 0.24625 0.50518 0.23377 0.51717 0.25409 0.51706 0.25552 0.50731 0.23289 0.51208 0.26567 0.50756 0.26113 0.51656 0.26066 0.51642 0.26001 0.47303 0.15087 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.413865 -0.241528 -0.580031 -0.390440 0.380830 0.281320 -0.490932 -0.409918 -0.402774 -0.843240 -0.248452 -0.240449 0.195392 0.204899 0.241902 0.224421 0.232110 0.247728 0.261051 0.228740 0.227422 0.259804 0.222252 0.231311 0.222776 0.223569 0.376102 0.00000 -5.48869150e-01 -4.02287974e-01 1.11357820e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3951 -1.0225 0.0283 1.7299 -69.4409 -74.4775 -79.4493 -0.1363 2.2226 -1.2804 5.0150 -0.0216 -4.9934 -0.1363 2.2226 -1.2804 -22.5273 -11.4797 -6.8264 13.6600 22.8175 -1.4459 -16.4658 0.0659 -3.4906 9.5115 -3015.1678 -710.7853 -181.9864 -193.4051 104.8940 25.8988 18.1933 2.2359 6.7856 -664.9697 -619.1559 -153.6224 -24.3678 9.6460 4.7869 0 -577.2839352 4.51E-9 4.461E-5 3.7285215,-0.0160552,-3.7124663,-0.1013325,1.6524145,-0.9519782 C01 [X(C11H14O2)] -0.5488691 -0.402288 0.0111358 @ -0.000195301 -0.000084236 -0.000055835 -0.000043689 -0.000063858 -0.000003861 -0.000031347 -0.000013268 0.000036205 0.000019186 0.000006520 -0.000036967 -0.000010264 0.000059871 -0.000007713 -0.000017359 -0.000020748 0.000005490 -0.000006340 -0.000041092 -0.000005823 0.000031208 -0.000018161 0.000001674 0.000034997 -0.000012211 -0.000003265 0.000003219 0.000000324 -0.000008723 -0.000020046 -0.000025474 -0.000021389 -0.000000575 0.000038442 0.000001622 0.000244582 0.000147140 0.000083915 0.000002439 -0.000000968 -0.000006169 0.000001742 0.000008880 0.000001371 0.000000519 -0.000009627 0.000008138 -0.000004337 -0.000007893 0.000004947 0.000003491 0.000006061 0.000001575 0.000005480 0.000004477 0.000003466 -0.000006280 -0.000003666 -0.000009530 -0.000004930 0.000011477 -0.000001325 -0.000010729 -0.000008607 0.000011141 0.000002380 0.000002204 0.000007638 -0.000010280 0.000003697 -0.000001124 0.000004082 -0.000000695 -0.000010855 0.000003684 0.000003636 -0.000007323 0.000004469 0.000017776 0.000012721 164.11649999999997 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000244163 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5916.inp" -scrdir="/scratch/" chk=000244163-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 000244163 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 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000266 0.000052 0.021679 0.005244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.148596e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.3818458474 158 368 158 48 48 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 0 164.11649999999997 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318703 0.000000 4.363681 3.332357 0.000000 3.777559 2.921495 1.555896 0.000000 5.799068 4.410472 1.522966 2.547783 0.000000 6.355231 4.529169 2.574579 3.399943 1.429582 0.000000 2.409988 2.484382 2.584612 1.541287 3.928791 4.750333 0.000000 6.845586 5.701719 2.539963 3.372099 1.418003 2.456014 4.762563 0.000000 7.755703 5.883407 3.859897 4.613688 2.449831 1.418626 6.054324 2.801698 0.000000 5.793966 3.685772 3.020161 3.664967 2.576042 1.521282 4.698379 3.864353 2.543214 0.000000 8.164434 6.829096 3.852073 4.605808 2.470314 2.855090 6.071853 1.412346 2.441734 4.375717 0.000000 8.563295 6.904546 4.368494 5.117687 2.846770 2.472768 6.624724 2.438135 1.413113 3.855623 1.412531 0.000000 1.403292 1.251598 3.201264 2.552043 4.539083 5.020914 1.517960 5.654062 6.404542 4.499680 6.915664 7.236239 0.000000 4.552601 4.041884 1.107985 2.179150 2.167211 3.433739 2.837844 2.675735 4.590422 4.016125 4.071514 4.855977 3.638903 0.000000 3.943341 2.709918 1.104954 2.177301 2.173913 2.736565 2.771924 3.406745 4.128427 2.642560 4.609315 4.896377 2.826991 1.781618 0.000000 4.574734 3.978636 2.182471 1.106292 2.802632 3.830040 2.171654 3.159598 4.827021 4.421829 4.331532 5.045187 3.483458 2.494205 3.085644 0.000000 4.085773 2.700235 2.186026 1.105589 2.744579 3.139158 2.174238 3.725771 4.290001 3.177307 4.746548 4.978516 2.732263 3.090295 2.557340 1.775942 0.000000 2.543975 3.239178 2.798703 2.205350 4.245990 5.268899 1.106467 4.907048 6.569956 5.348066 6.292253 7.013731 2.140179 2.606881 3.019766 2.601901 3.105725 0.000000 2.709937 3.096057 3.537314 2.194473 4.735239 5.525911 1.108498 5.446765 6.749084 5.494001 6.692042 7.263650 2.123408 3.785097 3.829794 2.445151 2.584259 1.766376 0.000000 6.774986 5.994901 2.721113 3.429949 2.172309 3.446604 4.634291 1.097894 3.899574 4.744707 2.174974 3.432471 5.716506 2.442438 3.704785 3.009274 4.049005 4.567517 5.265492 0.000000 8.345928 6.303623 4.742383 5.428064 3.441621 2.172248 6.813605 3.898846 1.097153 2.726822 3.433762 2.173951 6.990010 5.549730 4.843006 5.728193 4.947151 7.411626 7.488420 4.996716 0.000000 4.922332 2.728808 2.840848 3.060174 2.855808 2.199800 3.916580 4.219983 3.362989 1.104476 4.932523 4.586404 3.601692 3.916809 2.425814 3.931102 2.411937 4.702636 4.625510 4.961918 3.613091 0.000000 6.653077 4.423337 4.094820 4.611836 3.479531 2.173660 5.651749 4.627057 2.634405 1.103681 4.865223 4.044960 5.368648 5.099325 3.738891 5.311344 3.961396 6.376849 6.361725 5.598686 2.357408 1.788706 0.000000 5.689061 3.714281 3.170702 4.098185 2.974339 2.180299 4.918575 4.270062 3.200182 1.107948 4.875124 4.441608 4.537468 4.001832 2.484985 4.957125 3.825996 5.413014 5.841182 5.060703 3.374586 1.770116 1.782244 0.000000 8.999843 7.807427 4.720121 5.405300 3.459853 3.950954 6.829032 2.180759 3.439023 5.471528 1.095894 2.182476 7.796462 4.763048 5.550794 4.963338 5.631315 6.956518 7.384841 2.506435 4.343845 6.011488 5.940558 5.948022 0.000000 9.638780 7.924930 5.464418 6.172043 3.942755 3.460690 7.691460 3.436030 2.179498 4.722306 2.182113 1.096024 8.299412 5.932382 5.974060 6.047090 5.977247 8.094828 8.292215 4.343822 2.502025 5.500606 4.716706 5.308603 2.521210 0.000000 0.996043 2.390326 4.977057 4.508671 6.350253 6.733865 3.277442 7.501001 8.133720 5.965364 8.779559 9.057577 1.970164 5.253409 4.377117 5.396921 4.663789 3.490253 3.590454 7.525007 8.621532 5.088850 6.734434 5.769299 9.670469 10.117900 0.000000 C11H14O2 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 0 164.11649999999997 AuxInfo=1/0/N:10,12,11,4,9,8,3,7,6,5,13,1,2/CRV:2.3,3.3,5.3,6.3,9.3,10.3,11.3,13.1/rA:27OO1CCC3C3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s5;s6;s6;s8;s9s11;s1s2s7;s3;s3;s4;s4;s7;s7;s8;s9;s10;s10;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9110786 0.3665180 0.3195797 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= 5671 NPrTT= 28756 LenC2= 5264 LenP2D= 17979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 7.47D-04 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.983864428558 -576.982394914500 0.001469514057 -577.158048595978 -0.175653681477 -576.584515529457 0.573533066520 -577.233998497960 -0.649482968503 -577.282838836277 -0.048840338317 -577.283922162579 -0.001083326303 -577.283990981025 -0.000068818446 -577.283998564965 -0.000007583939 -577.283957150202 0.000041414763 -577.283956848362 0.000000301840 -577.283957352200 -0.000000503838 -577.283957363231 -0.000000011031 -577.283957393927 -0.000000030696 -577.283957395120 -0.000000001193 -577.283957395160 -0.000000000040 -577.283957395166 -0.000000000006 -577.283957395 17 5.743470358792e+02 -2.844338916988e+03 9.433260778666e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913373. 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= 12561 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= 6.29D-15 1.19D-09 XBig12= 2.34D+02 7.94D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 7.45D+01 1.70D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.58D-01 5.49D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 7.97D-05 8.62D-04. 43 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 7.49D-09 9.06D-06. 5 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 7.80D-13 7.82D-08. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 2.94D-16 2.11D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 374 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.225 -1.139 128.292 10.980 3.172 72.991 260.125 6.150 257.896 29.141 14.949 119.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1144.400S 2018-01-25T00:32:33.000+01:00 -18.81638 -18.77448 -10.04477 -9.92309 -9.90560 -9.90375 -9.90350 -9.89604 -9.89582 -9.89574 -9.89493 -9.89336 -9.87899 -1.02282 -0.94246 -0.77250 -0.73557 -0.69322 -0.68250 -0.63860 -0.60769 -0.57843 -0.53200 -0.52402 -0.50485 -0.45732 -0.44515 -0.42597 -0.42320 -0.41086 -0.39327 -0.37443 -0.36834 -0.36649 -0.35460 -0.35093 -0.33832 -0.33407 -0.32517 -0.31424 -0.30284 -0.29486 -0.28527 -0.28089 -0.27926 -0.24048 -0.21216 -0.20365 -0.05795 -0.02798 -0.02537 0.03269 0.07901 0.09367 0.09843 0.10783 0.11772 0.12609 0.13709 0.14076 0.14382 0.14732 0.14844 0.15650 0.16884 0.17191 0.17968 0.18245 0.19952 0.20284 0.20641 0.22711 0.23478 0.25218 0.25465 0.26989 0.27165 0.27754 0.29715 0.30636 0.31261 0.32066 0.34457 0.35200 0.35876 0.36764 0.37109 0.37841 0.38076 0.39103 0.39535 0.39748 0.40435 0.41517 0.42739 0.42989 0.43777 0.44965 0.47258 0.48016 0.48667 0.49787 0.53946 0.55493 0.56808 0.58268 0.59717 0.62943 0.63066 0.64360 0.65167 0.67901 0.72566 0.74586 0.75296 0.76881 0.79532 0.81134 0.82379 0.87120 0.89948 0.92271 0.93336 0.94002 0.96785 0.99839 1.01405 1.04069 1.06626 1.09508 1.10217 1.11291 1.12891 1.17699 1.19775 1.20877 1.21893 1.27534 1.28061 1.31527 1.34636 1.44818 1.48603 1.57690 1.70115 22.31830 22.38608 22.53818 22.57018 22.58767 22.64940 22.65516 22.67603 22.69506 22.70320 22.79935 41.44853 41.52792 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 O O C C C C C C C C C C C H H H H H H H H H H H H H H -0.413863 -0.241532 -0.580138 -0.390506 0.380794 0.281323 -0.490907 -0.409834 -0.402796 -0.843230 -0.248455 -0.240436 0.195389 0.204937 0.241938 0.224449 0.232129 0.247728 0.261056 0.228730 0.227426 0.259802 0.222247 0.231306 0.222780 0.223563 0.376101 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.037762 -0.241532 -0.133263 0.066073 0.380794 0.281323 0.017876 -0.181104 -0.175370 -0.129875 -0.025675 -0.016873 0.195389 0.00000 -5.44828920e-01 -4.07839850e-01 -7.69329535e-03 1.60224682e+02 -1.13891096e+00 1.28291727e+02 1.09802721e+01 3.17214658e+00 7.29906580e+01 -8.8582 0.0003 0.0006 0.0007 6.7097 13.3413 32.3768 36.1342 54.9084 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 32.2685 36.1189 54.8557 92.0122 108.5396 132.1819 189.9380 233.5756 272.8332 296.8068 321.9662 404.2767 448.6413 464.9714 495.8315 513.9275 546.9214 576.2077 613.6647 643.9534 724.7975 741.9052 749.0531 766.1647 819.4239 838.3972 871.5886 873.6791 943.8558 983.8319 990.6578 998.3408 1026.3325 1039.0439 1045.6104 1055.5942 1078.0987 1119.1639 1161.2575 1172.6660 1189.6973 1203.6605 1233.4704 1253.6270 1279.0162 1294.9716 1301.4891 1349.1045 1364.1783 1377.1664 1405.2155 1432.9501 1433.7521 1462.1164 1471.9410 1477.8528 1484.9706 1495.5700 1588.2739 1614.0571 1661.7251 2973.1901 2984.7526 2990.4008 3004.7225 3041.1093 3050.0411 3052.7438 3070.4467 3085.4360 3107.5028 3116.0178 3134.1768 3156.7705 3509.7374 7.5459 4.6469 4.5293 3.4286 4.3415 1.0521 3.0842 2.2316 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0.6385 0.5416 0.9377 0.4866 0.9682 0.3984 1.2987 1.4030 1.8951 3.0872 0.2916 0.4635 13.8594 23.3849 26.1764 7.9667 9.1732 6.1779 0.9651 132.5868 0.3778 43.2450 9.9353 39.4355 0.6809 0.6996 5.6257 0.1690 0.3985 0.0058 2.2858 1.5117 125.4215 112.5199 72.0406 8.5099 28.5608 34.5412 16.6180 0.3928 0.8434 4.4167 1.1223 10.7854 2.9440 1.0798 4.1408 2.9713 50.9881 0.2153 13.6270 25.8886 12.4951 1.4938 13.5895 29.3945 26.3254 9.2592 2.0419 1.4860 197.6118 22.9014 22.3828 27.3281 23.1382 1.5688 16.9055 13.2010 34.3941 14.1755 16.0751 4.7137 35.9128 34.5811 23.7549 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.20 0.00 0.46 0.07 -0.03 -0.34 0.04 0.04 -0.09 0.01 -0.01 -0.12 0.03 0.02 -0.03 0.03 0.01 0.02 0.01 -0.02 -0.14 0.02 0.01 -0.01 0.02 -0.01 0.09 0.04 0.02 0.00 0.01 -0.01 0.06 0.00 -0.02 0.11 -0.03 -0.02 -0.04 0.06 0.06 -0.13 0.05 0.06 -0.07 0.01 -0.02 -0.15 0.00 -0.03 -0.09 0.04 0.04 -0.21 0.01 -0.13 -0.18 0.02 0.02 -0.05 0.01 -0.02 0.13 0.00 0.01 -0.08 0.02 0.00 0.07 0.12 0.07 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