Gaussian 09 GINC-KIMIK2064 CBGUSER 000078455 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 286.2180999999999 0 1 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16959.inp" -scrdir="/scratch/" chk=000078455.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000078455 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 32 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 6 6 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 4 5 11 12 3 7 8 9 13 18 28 29 16 26 27 13 19 20 14 15 21 22 16 23 17 24 18 18 25 1.456 1.4565 1.7785 1.7463 1.6345 1.6314 1.4511 1.451 1.4218 1.363 0.9691 0.986 1.412 1.0086 1.0124 1.5163 1.0939 1.0948 1.3947 1.3948 1.0954 1.0952 1.395 1.0873 1.395 1.0863 1.3949 1.3947 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 11 3 3 3 7 7 8 2 18 2 16 16 26 1 1 1 13 13 19 1 1 14 3 3 3 11 11 21 12 12 16 12 12 17 10 10 14 15 15 18 6 6 16 1 1 1 1 1 1 2 2 2 2 2 2 3 6 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 11 12 11 12 12 7 8 9 8 9 9 13 28 29 26 27 27 13 19 20 19 20 20 14 15 15 11 21 22 21 22 22 16 23 23 17 24 24 14 18 18 18 25 25 16 17 17 119.7567 107.9011 107.9301 106.9373 108.8994 104.3704 103.5646 107.5176 108.9412 107.5274 107.9045 120.156 119.7472 110.1739 115.3029 122.2954 118.947 118.4366 111.6985 107.9415 106.6319 110.5556 110.3045 109.5961 120.0087 119.9858 120.0055 110.4499 109.0639 108.915 110.4008 109.591 108.376 119.9996 120.5094 119.4895 119.9953 121.2229 118.7806 119.4025 120.6017 119.9957 120.0 119.6246 120.3753 120.901 119.095 120.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 12 12 12 4 4 5 5 11 11 7 8 9 3 8 9 2 2 2 28 28 26 26 27 27 1 1 1 19 19 19 20 20 20 1 1 15 15 1 1 14 14 12 12 23 23 12 12 24 24 10 10 14 14 15 15 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 7 7 7 13 13 13 18 18 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 19 20 13 19 20 13 19 20 14 15 14 15 14 15 13 13 13 29 29 29 11 21 22 16 17 14 18 14 18 3 21 22 3 21 22 3 21 22 16 23 16 23 17 24 17 24 10 18 10 18 18 25 18 25 6 17 6 17 6 16 6 16 65.3717 -172.8893 -55.202 -64.688 57.0511 174.7384 179.9997 -58.2613 59.426 24.5599 -155.3929 156.0244 -23.9284 -90.0477 89.9995 -173.6419 -59.9996 71.7029 -47.5111 -161.1462 67.8838 -179.9963 58.5049 -59.5945 -8.5606 171.4179 173.4676 -6.4575 0.0786 -179.8465 -60.8517 59.8522 179.1523 178.9299 -60.3662 58.9338 57.5526 178.2565 -62.4435 -179.9464 0.5043 0.0064 -179.5429 179.9511 -0.4381 -0.0017 179.6091 -179.9413 -0.0157 -0.3873 179.5382 0.0064 179.9062 -179.6139 0.2859 -0.0767 179.945 179.9987 0.0204 -179.9944 -0.0157 0.1066 -179.9147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7908 LenP2D= 24698. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.05D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 47 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00302 0.00540 0.00631 0.00787 0.01368 0.01770 0.01944 0.02034 0.02149 0.02168 0.02174 0.02192 0.02231 0.02699 0.03779 0.04149 0.04789 0.05801 0.06275 0.06405 0.07732 0.08378 0.08743 0.09667 0.11462 0.12285 0.13329 0.13788 0.14345 0.14881 0.15325 0.15952 0.15999 0.16067 0.16234 0.16587 0.17093 0.19268 0.19619 0.20403 0.20682 0.22720 0.23274 0.24518 0.24738 0.25163 0.25322 0.26185 0.28261 0.29861 0.31471 0.33516 0.34022 0.34266 0.34425 0.34685 0.35095 0.35190 0.35224 0.37407 0.38606 0.41761 0.42666 0.42857 0.44610 0.45821 0.46364 0.46883 0.47211 0.48503 0.49732 0.50693 0.51907 0.58028 0.62521 0.66048 0.90347 0.94347 0.95621 3.60976 RFO step: Lambda=-1.21541152D-07. 1 2 3 0.00175933 0.00000135 0.00000000 0.00000086 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 3.14935 3.07870 3.69743 3.53533 3.62876 3.29628 3.05237 3.01153 2.76864 2.60159 1.92186 2.03545 2.74044 1.93745 1.93920 2.88338 2.08446 2.08066 2.66016 2.66251 2.10179 2.09440 2.65810 2.06934 2.66170 2.06959 2.70831 2.67490 2.06515 2.11496 1.88302 1.80882 1.86244 1.92025 1.86047 1.73501 1.84497 1.85478 1.96235 1.89261 2.12811 1.99489 1.81270 1.90372 2.01482 2.00899 1.95393 1.94664 1.78317 1.82027 1.97125 1.97127 1.95639 2.06835 2.04876 2.16456 1.92158 1.94525 1.87025 1.95557 1.88994 1.87786 2.04859 2.10659 2.12727 2.06638 2.10348 2.11286 2.20373 1.98819 2.09123 2.07836 2.11837 2.08642 2.05133 2.11517 2.11662 1.18843 -2.98433 -0.94455 -1.10971 1.00071 3.04050 3.12187 -1.05090 0.98889 0.37306 -2.71188 2.65858 -0.42637 -1.61159 1.58665 -1.85445 0.18137 2.46562 0.79752 -1.14726 2.73082 2.06834 -0.11293 -2.16310 0.01492 -3.13826 1.08313 -2.06636 -1.23551 1.89818 -1.43593 0.73941 2.80774 2.85058 -1.25726 0.81107 0.60756 2.78290 -1.43195 -3.11213 -0.01082 -0.03123 3.07009 3.11713 0.00772 0.03560 -3.07381 3.13564 0.00237 0.03484 -3.09843 -0.01045 3.13950 3.09878 -0.03446 0.01679 -3.11321 -3.13214 0.02105 3.13683 -0.01678 -0.01296 3.11661 0.00009 -0.00004 0.00000 -0.00003 0.00004 -0.00012 0.00007 0.00000 -0.00004 0.00005 0.00009 0.00005 -0.00009 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00007 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00005 0.00001 0.00005 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00001 -0.00029 -0.00009 0.00066 -0.00043 0.00018 0.00004 -0.00023 0.00003 0.00033 0.00024 -0.00011 -0.00015 -0.00017 0.00011 0.00001 0.00001 -0.00004 0.00009 0.00004 0.00001 0.00007 0.00001 -0.00007 0.00002 0.00008 0.00008 0.00000 0.00002 -0.00005 0.00003 0.00021 -0.00010 -0.00015 -0.00020 -0.00013 0.00020 0.00007 0.00012 -0.00009 -0.00013 -0.00026 0.00046 0.00006 0.00014 0.00049 0.00006 0.00009 -0.00005 0.00007 -0.00005 -0.00010 0.00020 -0.00012 -0.00008 0.00002 -0.00003 0.00016 -0.00008 0.00000 -0.00006 0.00007 0.00016 -0.00024 0.00010 -0.00017 0.00008 0.00001 0.00007 -0.00008 -0.00007 0.00002 0.00004 -0.00009 0.00004 0.00005 0.00050 0.00066 0.00057 0.00036 0.00052 0.00043 0.00045 0.00061 0.00051 0.00177 0.00164 0.00175 0.00162 0.00186 0.00174 0.00041 0.00037 0.00030 0.00023 0.00046 0.00041 -0.00031 -0.00020 -0.00021 -0.00004 0.00033 -0.00095 -0.00092 -0.00194 -0.00190 -0.00043 -0.00051 -0.00064 -0.00063 -0.00071 -0.00083 -0.00049 -0.00057 -0.00070 -0.00014 -0.00037 -0.00001 -0.00024 0.00023 0.00003 0.00009 -0.00011 -0.00004 -0.00008 0.00019 0.00015 -0.00008 -0.00005 0.00011 0.00014 0.00042 0.00005 0.00045 0.00008 -0.00038 0.00000 -0.00041 -0.00003 0.00011 -0.00003 0.00006 -0.00012 0.00007 -0.00023 0.00003 -0.00001 0.00004 0.00002 0.00000 0.00011 -0.00009 0.00002 0.00006 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00004 -0.00005 0.00000 -0.00005 0.00006 0.00000 -0.00001 -0.00002 0.00003 -0.00012 -0.00003 0.00008 0.00009 0.00000 -0.00003 0.00005 0.00009 0.00009 0.00010 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00007 -0.00005 -0.00001 0.00002 -0.00003 0.00001 -0.00010 0.00002 0.00004 0.00003 0.00004 -0.00003 -0.00005 0.00006 -0.00001 -0.00002 -0.00002 0.00004 0.00000 -0.00008 0.00008 0.00003 0.00000 -0.00002 -0.00003 0.00008 -0.00005 0.00005 0.00012 0.00012 0.00008 0.00016 0.00015 0.00009 0.00016 0.00016 0.00059 0.00064 0.00051 0.00056 0.00051 0.00056 -0.00012 -0.00009 -0.00010 0.00021 0.00028 0.00024 -0.00011 -0.00010 -0.00010 0.00074 0.00044 -0.00116 -0.00110 -0.00115 -0.00109 -0.00003 -0.00005 -0.00004 -0.00006 -0.00008 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 0.00000 -0.00014 -0.00006 -0.00003 0.00001 0.00003 0.00007 0.00011 0.00004 0.00002 -0.00004 0.00019 -0.00001 0.00014 -0.00005 -0.00019 0.00011 -0.00014 0.00017 0.00003 -0.00028 0.00023 -0.00009 0.00030 -0.00004 -0.00023 -0.00021 0.00073 -0.00066 0.00021 0.00003 -0.00019 0.00006 0.00033 0.00035 -0.00020 -0.00013 -0.00010 0.00014 0.00000 0.00002 -0.00004 0.00007 0.00005 -0.00001 0.00004 0.00001 -0.00005 0.00002 0.00004 0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00020 -0.00012 -0.00012 -0.00032 -0.00017 0.00028 0.00016 0.00012 -0.00013 -0.00008 -0.00017 0.00055 0.00016 0.00013 0.00043 0.00005 0.00008 -0.00004 0.00013 -0.00011 -0.00011 0.00022 -0.00015 -0.00007 -0.00008 0.00000 0.00020 -0.00005 0.00003 -0.00008 0.00003 0.00021 -0.00024 0.00008 -0.00019 0.00012 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00011 0.00012 -0.00001 0.00055 0.00078 0.00068 0.00045 0.00068 0.00058 0.00054 0.00077 0.00067 0.00235 0.00228 0.00226 0.00219 0.00237 0.00230 0.00029 0.00028 0.00020 0.00044 0.00074 0.00065 -0.00042 -0.00030 -0.00031 0.00071 0.00076 -0.00211 -0.00202 -0.00309 -0.00299 -0.00047 -0.00057 -0.00068 -0.00069 -0.00079 -0.00090 -0.00056 -0.00066 -0.00077 -0.00022 -0.00037 -0.00015 -0.00030 0.00020 0.00004 0.00012 -0.00004 0.00007 -0.00004 0.00021 0.00011 0.00010 -0.00007 0.00026 0.00009 0.00022 0.00016 0.00031 0.00025 -0.00034 -0.00029 -0.00018 -0.00012 3.14965 3.07866 3.69720 3.53512 3.62949 3.29562 3.05258 3.01156 2.76845 2.60165 1.92219 2.03580 2.74024 1.93732 1.93910 2.88352 2.08446 2.08068 2.66013 2.66257 2.10184 2.09439 2.65814 2.06935 2.66165 2.06961 2.70835 2.67494 2.06515 2.11493 1.88303 1.80886 1.86264 1.92013 1.86035 1.73470 1.84480 1.85506 1.96251 1.89272 2.12799 1.99481 1.81253 1.90426 2.01498 2.00912 1.95436 1.94670 1.78325 1.82022 1.97138 1.97117 1.95628 2.06857 2.04861 2.16450 1.92150 1.94525 1.87045 1.95552 1.88997 1.87778 2.04862 2.10681 2.12703 2.06646 2.10329 2.11298 2.20374 1.98819 2.09123 2.07832 2.11839 2.08644 2.05122 2.11529 2.11661 1.18899 -2.98355 -0.94387 -1.10926 1.00139 3.04107 3.12241 -1.05013 0.98956 0.37542 -2.70960 2.66084 -0.42418 -1.60922 1.58895 -1.85416 0.18165 2.46581 0.79796 -1.14652 2.73147 2.06792 -0.11323 -2.16341 0.01562 -3.13750 1.08102 -2.06837 -1.23860 1.89519 -1.43640 0.73885 2.80706 2.84990 -1.25804 0.81017 0.60700 2.78224 -1.43273 -3.11235 -0.01119 -0.03138 3.06979 3.11733 0.00776 0.03572 -3.07385 3.13571 0.00234 0.03505 -3.09833 -0.01034 3.13943 3.09904 -0.03437 0.01701 -3.11304 -3.13183 0.02130 3.13648 -0.01707 -0.01314 3.11649 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000024 0.006749 0.001760 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.931319e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 2 2 2 2 3 6 6 7 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 4 5 11 12 3 7 8 9 13 18 28 29 16 26 27 13 19 20 14 15 21 22 16 23 17 24 18 18 25 1.6666 1.6292 1.9566 1.8708 1.9203 1.7443 1.6152 1.5936 1.4651 1.3767 1.017 1.0771 1.4502 1.0253 1.0262 1.5258 1.103 1.101 1.4077 1.4089 1.1122 1.1083 1.4066 1.095 1.4085 1.0952 1.4332 1.4155 1.0928 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 4 4 4 5 5 11 3 3 3 7 7 8 2 18 2 16 16 26 1 1 1 13 13 19 1 1 14 3 3 3 11 11 21 12 12 16 12 12 17 10 10 14 15 15 18 6 6 16 1 1 1 1 1 1 2 2 2 2 2 2 3 6 7 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 11 12 11 12 12 7 8 9 8 9 9 13 28 29 26 27 27 13 19 20 19 20 20 14 15 15 11 21 22 21 22 22 16 23 23 17 24 24 14 18 18 18 25 25 16 17 17 121.1783 107.8889 103.6379 106.71 110.0221 106.5974 99.409 105.7089 106.2709 112.4344 108.4383 121.9318 114.2989 103.8599 109.0749 115.4405 115.1067 111.9518 111.5345 102.1681 104.2937 112.9444 112.9456 112.0929 118.5079 117.3852 124.0204 110.0984 111.4546 107.1572 112.0461 108.2853 107.5935 117.3754 120.699 121.8838 118.3949 120.5206 121.0582 126.2647 113.915 119.8188 119.0813 121.3738 119.5432 117.5328 121.1905 121.2733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 5 12 12 12 4 4 5 5 11 11 7 8 9 3 8 9 2 2 2 28 28 26 26 27 27 1 1 1 19 19 19 20 20 20 1 1 15 15 1 1 14 14 12 12 23 23 12 12 24 24 10 10 14 14 15 15 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 6 6 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 3 3 3 7 7 7 13 13 13 18 18 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 19 20 13 19 20 13 19 20 14 15 14 15 14 15 13 13 13 29 29 29 11 21 22 16 17 14 18 14 18 3 21 22 3 21 22 3 21 22 16 23 16 23 17 24 17 24 10 18 10 18 18 25 18 25 6 17 6 17 6 16 6 68.0923 -170.9896 -54.1187 -63.5814 57.3366 174.2076 178.87 -60.212 56.659 21.3749 -155.3794 152.3254 -24.4289 -92.3374 90.9083 -106.252 10.3919 141.2694 45.6946 -65.7332 156.4645 118.507 -6.4704 -123.9364 0.8547 -179.8091 62.059 -118.3936 -70.7898 108.7577 -82.2728 42.3651 160.8719 163.3265 -72.0356 46.4712 34.8104 159.4483 -82.045 -178.3119 -0.6197 -1.7893 175.903 178.5984 0.4425 2.0397 -176.1162 179.6591 0.1359 1.9961 -177.5271 -0.5986 179.88 177.547 -1.9744 0.962 -178.3737 -179.4586 1.2058 179.727 -0.9617 -0.7427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2180999999999 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.588961 0.000000 3.081082 1.634464 0.000000 1.455965 4.194004 2.822019 0.000000 1.456493 4.936550 3.696001 2.519164 0.000000 5.898804 10.233837 8.607428 6.500506 6.513306 0.000000 5.179387 1.631372 2.565856 4.328884 5.676736 10.649309 0.000000 4.836015 1.451116 2.490989 4.625003 4.746591 10.699745 2.488575 0.000000 5.563371 1.451037 2.513296 5.282167 6.023016 10.905551 2.494469 2.515311 0.000000 5.146107 8.845826 7.290914 5.150055 6.246469 2.814034 8.929596 9.579837 9.477864 0.000000 1.778547 3.961818 2.413918 2.622014 2.606515 6.570938 4.940867 4.447912 4.534575 5.801147 0.000000 1.746280 6.209400 4.620221 2.595147 2.611234 4.152543 6.720815 6.564996 7.051058 3.701751 2.784671 0.000000 2.730635 2.645579 1.421801 3.169075 3.143930 8.075490 3.916927 3.072563 3.200786 7.181841 1.516261 4.159315 0.000000 2.725967 6.733844 5.141667 2.949264 3.859974 3.667406 7.006289 7.312441 7.497871 2.423577 3.571424 1.394710 4.939531 0.000000 2.725770 7.216205 5.661505 3.844900 2.968708 3.653153 7.888589 7.402536 8.033530 4.201680 3.570732 1.394844 4.938869 2.415891 0.000000 4.024222 8.102701 6.498958 4.325668 4.997723 2.399209 8.370836 8.691807 8.805880 1.412012 4.770109 2.415923 6.212406 1.394964 2.789721 0.000000 4.024096 8.507800 6.917533 4.979629 4.346404 2.377337 9.122104 8.767743 9.266215 3.711351 4.769564 2.416001 6.211859 2.789706 1.394980 2.415900 0.000000 4.535936 8.897781 7.276150 5.173025 5.193472 1.362999 9.334430 9.340552 9.610566 2.438186 5.267737 2.789657 6.759135 2.416019 2.415942 1.394875 1.394710 0.000000 2.357612 4.790306 3.361282 3.526061 2.810288 6.345535 5.922545 5.122871 5.240137 6.026269 1.093854 2.930775 2.158764 3.886605 3.289968 4.884570 4.424571 5.108092 0.000000 2.340207 4.229765 2.662217 2.794619 3.504873 6.352410 5.022256 5.014257 4.614068 5.252122 1.094836 2.921313 2.156345 3.277403 3.885861 4.417750 4.886176 5.107011 1.788434 0.000000 2.934647 2.874295 2.058831 3.535934 2.804819 8.459945 4.230408 2.744233 3.610280 7.816014 2.157975 4.473042 1.095392 5.465422 5.057191 6.730863 6.403803 7.132402 2.504295 3.066790 0.000000 3.696236 2.880225 2.056824 4.160919 4.126532 8.612180 4.304763 3.442174 2.908627 7.744143 2.147585 4.931346 1.095199 5.637446 5.630110 6.828415 6.822325 7.348891 2.482894 2.502333 1.776441 0.000000 2.878211 6.253821 4.729675 2.587688 4.200047 4.545132 6.332190 6.977553 6.996453 2.638730 3.620798 2.160382 4.810589 1.087315 3.404650 2.149762 3.876970 3.397918 4.196109 3.138498 5.461270 5.503416 0.000000 2.890262 7.162624 5.703965 4.200507 2.617851 4.516502 7.984085 7.158481 7.999737 5.287839 3.631466 2.167156 4.822195 3.408364 1.086311 3.875841 2.141314 3.391972 3.168120 4.208359 4.720954 5.501960 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2.709343 4.186038 5.901859 10.305082 0.985970 3.353048 2.831728 8.394959 4.924870 6.555459 4.116342 6.649969 7.810838 7.969208 8.960775 9.030146 5.961799 4.796886 4.641813 4.477854 5.869487 8.037127 9.924450 9.375479 7.803157 10.382834 0.000000 1.0231822 0.1348093 0.1279026 -18.78553 -18.78445 -18.74166 -18.73870 -14.04178 -9.99744 -9.99040 -9.97963 -9.95456 -9.94049 -9.93446 -9.92759 -9.92578 -7.98959 -7.91737 -6.00796 -6.00733 -6.00673 -5.93717 -5.93410 -5.93253 -1.15719 -1.07823 -1.02590 -1.01653 -1.00315 -0.99911 -0.95532 -0.87410 -0.81246 -0.78249 -0.73768 -0.70454 -0.69191 -0.64433 -0.61709 -0.60341 -0.57896 -0.55633 -0.54890 -0.52140 -0.50567 -0.48855 -0.46454 -0.46152 -0.45067 -0.44890 -0.44616 -0.43053 -0.41512 -0.41179 -0.40661 -0.39185 -0.38758 -0.38079 -0.37140 -0.36229 -0.33981 -0.33617 -0.32868 -0.32063 -0.31110 -0.30839 -0.30117 -0.27967 -0.26949 -0.26830 -0.25516 -0.24752 -0.24502 -0.23665 -0.20244 -0.07905 -0.06763 -0.04822 -0.02477 -0.01621 0.01822 0.02207 0.04318 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74089 1.22759 0.97461 1.00667 1.14608 0.43147 1.80025 1.80054 1.79974 0.20823 0.20690 0.20860 0.75562 0.76271 0.74336 0.50772 0.18481 0.41435 0.74096 1.22753 0.97460 1.00742 1.20828 0.20112 1.79737 1.79965 1.79980 0.20873 0.20768 0.20756 0.71563 0.74720 0.74984 0.41684 0.33871 0.32128 1.13230 0.85937 0.93300 0.94776 0.99555 1.19413 1.27301 0.27894 0.40494 0.43088 1.13253 0.85908 0.95447 1.02794 1.21610 1.04158 1.15313 0.43772 0.33771 0.41113 1.13253 0.85908 0.95371 1.03099 1.23088 0.98032 1.19885 0.46069 0.28873 0.44469 1.13224 0.85947 0.94853 0.88448 1.06608 1.11337 1.30358 0.28410 0.28695 0.50952 1.13237 0.85935 0.94800 0.94528 1.25546 1.01362 1.18612 0.50152 0.26055 0.45938 1.13262 0.85893 0.97104 1.00748 1.21805 0.99093 1.17743 0.43136 0.30214 0.40219 1.13259 0.85897 0.96713 0.99932 1.16651 1.21626 1.01209 0.40306 0.43735 0.30757 1.15900 0.83146 0.80535 0.76534 0.98195 0.94872 1.22916 0.23550 0.21887 0.56179 1.17414 0.81403 0.72107 0.71818 0.88674 0.97824 0.87276 0.09890 0.24907 0.10738 1.17419 0.81389 0.74110 0.53794 0.86203 0.94786 0.87373 -0.10833 0.02305 0.23790 1.17430 0.81422 0.74472 0.61045 0.86274 0.84747 0.91850 0.04369 0.08128 0.12597 1.17425 0.81405 0.74307 0.54093 0.91083 0.94114 0.80763 0.05402 0.21898 0.22244 1.17432 0.81407 0.74938 0.52245 0.91160 0.95033 0.77671 -0.01451 0.15816 0.21482 1.17431 0.81403 0.76141 0.28290 0.93634 0.83529 0.83655 -0.15828 -0.07819 0.18989 1.17431 0.81410 0.75061 0.52712 0.93020 0.92429 0.79339 0.05147 0.08951 0.23957 1.17431 0.81396 0.77458 0.27180 0.77246 0.97190 0.84578 0.01375 0.05943 0.19212 0.50332 0.21733 0.50551 0.22347 0.51011 0.20821 0.51533 0.23310 0.51225 0.21305 0.51287 0.20389 0.51299 0.22366 0.50424 0.20480 0.49244 0.17750 0.49983 0.15870 0.46619 0.11823 -8.1344 -5.5706 4.9088 11.0134 -131.5789 -104.6064 -129.6789 8.2985 3.6368 7.2752 -9.6242 17.3484 -7.7242 8.2985 3.6368 7.2752 -391.8363 -63.2603 9.9404 -74.2031 -118.1934 -8.8081 -46.3577 5.5103 10.9929 22.1005 -9374.9243 -792.7994 -479.2945 420.5123 -75.9623 4.6472 42.8742 -7.5143 3.9616 -1285.2976 -1712.8040 -261.0558 49.3969 -23.9537 23.3078 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2180999999999 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.129472 0.000000 3.475734 1.920256 0.000000 1.666564 3.522866 3.334834 0.000000 1.629180 4.545752 4.266130 2.871050 0.000000 6.013016 9.924887 8.920666 6.603158 6.732293 0.000000 3.761514 1.744316 2.797353 2.524880 4.470747 9.084418 0.000000 4.113980 1.615246 2.824175 3.956458 3.915774 10.120400 2.793226 0.000000 5.642140 1.593634 2.818129 4.898813 6.133341 11.270971 2.709375 2.805643 0.000000 5.375828 8.626453 7.729516 5.318738 6.578180 2.659597 7.530626 9.190879 9.775199 0.000000 1.956597 3.903354 2.451739 2.934103 2.883675 6.860915 4.184641 4.099618 5.181189 6.218959 0.000000 1.870818 5.882051 5.019790 2.783464 2.870764 4.142580 5.261054 5.982129 7.322063 3.785639 3.069103 0.000000 2.889302 2.854697 1.465102 3.467334 3.374812 8.360308 3.730564 2.980052 4.016123 7.601381 1.525821 4.430133 0.000000 2.827622 6.327149 5.465510 3.006643 4.103670 3.691420 5.422338 6.729146 7.625300 2.548480 3.854228 1.407698 5.200784 0.000000 2.812455 6.934259 6.043251 4.043618 3.144380 3.703372 6.474459 6.783475 8.431340 4.286545 3.824672 1.408938 5.184596 2.487176 0.000000 4.129788 7.731266 6.809823 4.386810 5.228882 2.402795 6.789582 8.116892 9.008887 1.450180 5.061608 2.404395 6.488255 1.406607 2.844178 0.000000 4.129086 8.240160 7.285753 5.160378 4.526509 2.432567 7.660940 8.167925 9.704106 3.744636 5.045443 2.420013 6.480568 2.867571 1.408513 2.482713 0.000000 4.636803 8.578170 7.604566 5.289161 5.393545 1.376704 7.788578 8.745590 9.951433 2.417038 5.548407 2.766563 7.029864 2.457112 2.434270 1.433175 1.415499 0.000000 2.440250 4.854476 3.413303 3.788350 2.973860 6.622206 5.226444 4.807292 6.138059 6.403765 1.103050 3.142235 2.203880 4.130367 3.489530 5.151751 4.660884 5.359834 0.000000 2.470691 4.222452 2.583536 3.029805 3.762846 6.606855 4.291103 4.779793 5.321126 5.674173 1.101039 3.143759 2.202345 3.536647 4.087921 4.689680 5.123044 5.359373 1.828272 0.000000 2.947225 2.760619 2.139065 3.611901 2.887606 8.718023 3.754983 2.276997 4.072491 8.117545 2.199806 4.670581 1.112221 5.613540 5.289211 6.918102 6.663925 7.359794 2.661051 3.110818 0.000000 3.841372 3.594681 2.081560 4.535635 4.228157 8.927551 4.693539 3.685367 4.466731 8.288538 2.148868 5.199487 1.108310 5.981061 5.814725 7.185179 7.051761 7.643338 2.444019 2.672642 1.791808 0.000000 2.944682 5.778174 5.021356 2.534906 4.407522 4.591043 4.713117 6.399873 6.957082 2.853110 3.884100 2.180526 5.053268 1.095047 3.469010 2.191994 3.961374 3.463855 4.425708 3.413038 5.536650 5.891424 0.000000 2.915388 6.887108 6.066460 4.382394 2.689287 4.610055 6.640164 6.495744 8.426014 5.380612 3.827504 2.179860 5.019032 3.467750 1.095181 3.938173 2.185174 3.437037 3.316490 4.355318 4.941151 5.586966 4.354493 0.000000 4.998874 9.119204 8.158343 6.146575 5.139792 2.677000 8.624510 8.919998 10.610393 4.589941 5.836722 3.424732 7.234949 3.960062 2.186535 3.466111 1.092833 2.173342 5.299728 6.001193 7.348147 7.729629 5.053809 2.542685 0.000000 5.673969 8.632962 7.613481 5.539222 7.022955 3.350562 7.584144 9.344711 9.666798 1.025254 6.237824 4.223081 7.589493 2.927826 4.856189 2.105125 4.412265 3.136232 6.472241 5.537203 8.227533 8.203881 3.005075 5.942744 5.272995 0.000000 5.707259 8.779813 8.084231 5.413428 6.867532 3.257402 7.523626 9.360845 9.905842 1.026181 6.760354 4.243711 8.062942 2.973499 4.824535 2.102125 4.347097 3.073576 7.046239 6.252536 8.515151 8.837370 3.074818 5.894430 5.183238 1.700235 0.000000 6.312038 10.027627 9.037096 6.671588 7.210576 1.017003 9.074214 10.370420 11.296739 1.978162 7.144336 4.472955 8.630912 3.703874 4.330345 2.300414 3.220385 1.897472 7.034607 6.755884 9.064351 9.226194 4.422286 5.328253 3.638981 2.614546 2.537295 0.000000 2.771507 2.330412 2.782153 1.450201 3.631168 8.033637 1.077113 3.061863 3.592448 6.583799 3.491443 4.199405 3.396252 4.393018 5.421593 5.768690 6.591525 6.729016 4.497463 3.615166 3.457709 4.456164 3.756634 5.635367 7.559625 6.703028 6.610974 8.056651 0.000000 0.8872532 0.1444414 0.1355848 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= 204 206 206 206 206 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9591 NPrTT= 47995 LenC2= 7984 LenP2D= 24752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.25D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 205 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1686.24272552511 -1686.11516954590 0.127555979212 -1686.82378476763 -0.708615221729 -1686.61846369840 0.205321069231 -1687.07547671548 -0.457013017082 -1687.15771301448 -0.082236299001 -1687.17098124802 -0.013268233544 -1687.17320792522 -0.002226677200 -1687.17344864161 -0.000240716390 -1687.17345952693 -0.000010885312 -1687.17346796387 -0.000008436943 -1687.17337679295 0.000091170917 -1687.17337657898 0.000000213970 -1687.17337707807 -0.000000499090 -1687.17337719940 -0.000000121329 -1687.17337723244 -0.000000033035 -1687.17337723363 -0.000000001199 -1687.17337723377 -0.000000000131 -1687.17337723377 -0.000000000004 -1687.17337723374 0.000000000035 -1687.17337723 20 1.684579582297e+03 -7.379649583003e+03 2.308151392884e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.20030484e+00 -2.19165120e+00 1.93127214e+00 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 16 16 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.054999247 -0.015792977 0.084088054 -0.029090259 -0.020589404 -0.025979779 -0.073050723 -0.041201438 -0.012228896 0.056905987 -0.143812290 -0.092201994 0.027973897 0.167744393 -0.061047571 -0.024332951 0.012702950 0.007880208 0.000091719 -0.047583692 -0.050693142 0.045704652 0.131850519 -0.075520148 0.069510999 -0.043751851 0.147327852 0.005874660 0.010051295 -0.001139384 0.021210837 -0.013576359 0.044665518 -0.048299968 -0.005394906 0.012517860 -0.004242177 0.029326008 0.015884157 0.010925597 -0.004195465 -0.000676545 0.003559789 0.013801374 0.002976728 0.002592961 -0.035416932 -0.002024873 -0.002411008 0.005796130 0.001027497 0.009235931 0.017688214 -0.001606633 -0.000060480 0.004053066 0.003226294 -0.001745917 -0.003945589 0.003407419 0.000483806 0.008350401 -0.003282854 0.000271992 0.001434219 0.009531789 0.004757065 -0.003798397 -0.002939139 0.004463851 0.004542497 -0.002452491 -0.005237273 0.001687725 0.000679863 -0.003062475 -0.007009381 0.002704066 -0.000813333 -0.003430891 -0.001064571 -0.013018331 -0.012324886 -0.003085695 -0.003199601 -0.007204335 0.000026407 0.167744393 0.041952045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1687.35092617525 -1687.35095191947 -0.000025744218 -1687.35095124412 0.000000675343 -1687.35095208297 -0.000000838843 -1687.35095216362 -0.000000080648 -1687.35095217205 -0.000000008430 -1687.35095217218 -0.000000000132 -1687.35095217237 -0.000000000196 -1687.35095217240 -0.000000000030 -1687.35095217236 0.000000000047 -1687.35095217 10 1.681337567933e+03 -7.307936585940e+03 2.274859039032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.338072 -88.321694 -18.816871 -18.811888 -18.800743 -18.798697 -18.798144 -18.796507 -18.792909 -14.047865 -10.009814 -9.991309 -9.989564 -9.988369 -9.985767 -9.965839 -9.964958 -9.951056 -7.926870 -7.913886 -5.946512 -5.945797 -5.944273 -5.934116 -5.931866 -5.930523 -1.028708 -1.007470 -0.996126 -0.937770 -0.926609 -0.916374 -0.904526 -0.872647 -0.823129 -0.763483 -0.733426 -0.718515 -0.672933 -0.628216 -0.611453 -0.595564 -0.573588 -0.531722 -0.522237 -0.512723 -0.502698 -0.483741 -0.474042 -0.465042 -0.460648 -0.450038 -0.439566 -0.436032 -0.430617 -0.418016 -0.405535 -0.403467 -0.395851 -0.381285 -0.361449 -0.347059 -0.341429 -0.334500 -0.293922 -0.287711 -0.284544 -0.282952 -0.279995 -0.273696 -0.272229 -0.269614 -0.266705 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2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74103 1.22738 0.97781 1.00541 1.12805 0.64374 1.79811 1.79536 1.79782 0.20939 0.20840 0.20957 0.70995 0.68851 0.70480 0.52577 0.27467 0.48007 0.74112 1.22728 0.97818 1.00538 1.19718 0.44430 1.79637 1.79585 1.79585 0.20915 0.20824 0.20979 0.68758 0.69471 0.67540 0.39452 0.28939 0.45927 1.13271 0.85904 0.96870 0.95025 1.17077 1.06896 1.06420 0.42614 0.33558 0.41158 1.13271 0.85911 0.96047 1.00225 1.19439 0.91468 1.20116 0.49461 0.34477 0.50277 1.13289 0.85887 0.98218 1.02331 1.21970 0.86657 1.16674 0.48661 0.31482 0.45640 1.13232 0.85939 0.95192 0.89935 1.05030 1.12598 1.27533 0.28966 0.30247 0.50457 1.13261 0.85911 0.96363 0.96933 1.05734 1.12638 1.16531 0.31433 0.47197 0.48311 1.13290 0.85883 0.98692 1.01224 1.22827 0.87505 1.14759 0.48913 0.30282 0.46073 1.13292 0.85877 0.99241 1.01133 0.95404 1.13154 1.16422 0.33587 0.42497 0.45968 1.15921 0.83124 0.81975 0.79047 1.18317 0.94942 0.97185 0.54772 0.23075 0.24120 1.17445 0.81401 0.73827 0.73199 0.90470 0.97387 0.73163 0.10262 0.22389 0.10489 1.17439 0.81396 0.74480 0.57441 0.76470 0.94165 0.88522 -0.07573 -0.04277 0.26774 1.17436 0.81424 0.74284 0.62952 0.82700 0.79253 0.98578 0.04929 0.05265 0.22378 1.17438 0.81398 0.75325 0.55456 0.92868 0.93598 0.75376 0.04200 0.14583 0.20680 1.17440 0.81408 0.75572 0.54229 0.91552 0.94728 0.74677 -0.00513 0.13068 0.21615 1.17433 0.81412 0.74986 0.37685 0.90617 0.82616 0.84794 -0.05259 -0.04129 0.25384 1.17434 0.81414 0.75140 0.53712 0.91848 0.92362 0.78669 0.04973 0.11008 0.24162 1.17448 0.81391 0.78033 0.32769 0.78913 0.96096 0.77531 0.02842 -0.02632 0.18954 0.50226 0.23433 0.50109 0.21186 0.49453 0.21143 0.50567 0.23764 0.50379 0.18864 0.50656 0.20528 0.50824 0.22011 0.49048 0.18649 0.48932 0.18252 0.45326 0.15756 0.41855 0.16897 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O N C C C C C C C C H H H H H H H H H H H 0.874157 1.190457 -0.387944 -0.606933 -0.508088 -0.391306 -0.543124 -0.494481 -0.465736 -0.724772 -0.500318 -0.048365 -0.291977 -0.309218 -0.237749 0.144619 -0.307209 0.186550 0.263405 0.287046 0.294043 0.256689 0.307575 0.288158 0.271655 0.323035 0.328164 0.389178 0.412489 0.00000 -3.98289524e+00 -2.70485990e-01 1.73572273e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.1235 -0.6875 4.4118 11.0644 -155.7330 -114.0053 -121.0536 22.3861 7.0766 7.5803 -25.4690 16.2587 9.2104 22.3861 7.0766 7.5803 -304.4839 5.6215 15.1570 -130.6696 3.2133 -1.7238 -44.7601 11.1336 14.2313 14.8995 -9567.2170 -981.1701 -530.3260 569.2445 -90.3530 190.2598 -15.9835 -75.6170 -9.8074 -1439.2577 -1458.4760 -264.9845 62.5745 5.2079 74.3316 0 -1687.3509522 7.113E-9 4.24E-5 -18.935603,12.0879156,6.8476874,16.6435204,5.2613058,5.6357551 C01 [X(C8H11N1O7S2)] -3.9828952 -0.270486 1.7357227 @ -0.000031114 0.000120640 0.000029959 -0.000014066 -0.000175000 -0.000079754 -0.000053506 0.000038058 0.000008537 0.000028115 -0.000070260 -0.000053816 -0.000009684 -0.000030587 0.000018398 -0.000040605 0.000075541 0.000015166 0.000092884 0.000090976 0.000091528 0.000008645 0.000072608 -0.000026026 0.000004664 0.000010715 -0.000012356 0.000086510 -0.000003301 -0.000006032 -0.000032953 -0.000006187 -0.000000317 0.000051037 -0.000015140 0.000001291 0.000040632 -0.000038673 0.000034544 0.000013383 0.000021976 0.000012438 -0.000030982 0.000004526 -0.000002194 -0.000050098 -0.000094090 -0.000002974 0.000009101 0.000006141 0.000004816 0.000028182 0.000041597 -0.000007149 -0.000007425 -0.000015465 0.000015410 0.000004808 -0.000016013 -0.000002785 0.000002314 -0.000001547 -0.000006386 0.000001050 -0.000001209 -0.000003164 -0.000009648 -0.000009201 -0.000007278 0.000009284 0.000003714 0.000012770 0.000001140 0.000000964 0.000009716 -0.000011760 0.000031452 -0.000023207 -0.000018848 0.000042415 0.000005418 -0.000012133 -0.000090159 -0.000006870 -0.000058927 0.000005508 -0.000019683 286.2180999999999 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000078455 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C8H11NO7S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2180999999999 0 1 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18876.inp" -scrdir="/scratch/" chk=000078455-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 000078455 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 32 32 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000073 0.086831 0.031718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.738598e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1664.3890446892 218 500 218 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2180999999999 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.129473 0.000000 3.475734 1.920256 0.000000 1.666564 3.522867 3.334834 0.000000 1.629180 4.545753 4.266131 2.871050 0.000000 6.013016 9.924888 8.920667 6.603158 6.732293 0.000000 3.761514 1.744316 2.797352 2.524879 4.470747 9.084418 0.000000 4.113981 1.615246 2.824175 3.956459 3.915775 10.120400 2.793227 0.000000 5.642140 1.593633 2.818128 4.898813 6.133341 11.270971 2.709375 2.805643 0.000000 5.375827 8.626453 7.729516 5.318737 6.578180 2.659597 7.530626 9.190879 9.775198 0.000000 1.956597 3.903354 2.451740 2.934102 2.883675 6.860915 4.184640 4.099618 5.181189 6.218958 0.000000 1.870817 5.882051 5.019790 2.783464 2.870764 4.142580 5.261054 5.982129 7.322062 3.785638 3.069103 0.000000 2.889302 2.854697 1.465103 3.467335 3.374813 8.360308 3.730564 2.980052 4.016123 7.601380 1.525821 4.430133 0.000000 2.827622 6.327150 5.465511 3.006644 4.103670 3.691420 5.422338 6.729146 7.625300 2.548480 3.854228 1.407698 5.200784 0.000000 2.812455 6.934259 6.043251 4.043618 3.144380 3.703372 6.474459 6.783475 8.431339 4.286544 3.824672 1.408938 5.184596 2.487176 0.000000 4.129788 7.731266 6.809823 4.386810 5.228882 2.402796 6.789582 8.116892 9.008887 1.450179 5.061608 2.404395 6.488255 1.406607 2.844178 0.000000 4.129086 8.240160 7.285753 5.160378 4.526508 2.432567 7.660940 8.167925 9.704106 3.744635 5.045442 2.420013 6.480568 2.867570 1.408512 2.482713 0.000000 4.636802 8.578170 7.604565 5.289161 5.393545 1.376705 7.788578 8.745589 9.951432 2.417037 5.548406 2.766562 7.029864 2.457111 2.434269 1.433175 1.415498 0.000000 2.440250 4.854476 3.413304 3.788350 2.973860 6.622206 5.226444 4.807292 6.138059 6.403764 1.103050 3.142234 2.203880 4.130367 3.489529 5.151751 4.660883 5.359834 0.000000 2.470691 4.222452 2.583537 3.029805 3.762846 6.606855 4.291102 4.779793 5.321125 5.674173 1.101038 3.143759 2.202345 3.536648 4.087921 4.689680 5.123044 5.359373 1.828272 0.000000 2.947225 2.760620 2.139065 3.611901 2.887606 8.718024 3.754983 2.276997 4.072491 8.117544 2.199806 4.670581 1.112221 5.613541 5.289211 6.918102 6.663924 7.359793 2.661052 3.110818 0.000000 3.841372 3.594681 2.081560 4.535635 4.228158 8.927551 4.693539 3.685367 4.466731 8.288537 2.148869 5.199487 1.108310 5.981062 5.814725 7.185179 7.051761 7.643338 2.444020 2.672642 1.791809 0.000000 2.944681 5.778174 5.021356 2.534905 4.407521 4.591043 4.713117 6.399873 6.957081 2.853110 3.884099 2.180525 5.053268 1.095047 3.469009 2.191994 3.961373 3.463855 4.425708 3.413038 5.536650 5.891423 0.000000 2.915388 6.887109 6.066460 4.382394 2.689287 4.610055 6.640164 6.495744 8.426014 5.380611 3.827503 2.179859 5.019032 3.467749 1.095180 3.938173 2.185173 3.437036 3.316490 4.355317 4.941151 5.586966 4.354492 0.000000 4.998874 9.119204 8.158343 6.146576 5.139791 2.677001 8.624509 8.919998 10.610393 4.589941 5.836722 3.424733 7.234949 3.960062 2.186535 3.466112 1.092833 2.173342 5.299727 6.001193 7.348147 7.729629 5.053809 2.542684 0.000000 5.673969 8.632962 7.613481 5.539222 7.022955 3.350563 7.584144 9.344712 9.666798 1.025255 6.237823 4.223081 7.589493 2.927826 4.856189 2.105125 4.412265 3.136233 6.472240 5.537203 8.227534 8.203881 3.005075 5.942744 5.272996 0.000000 5.707258 8.779813 8.084231 5.413428 6.867531 3.257401 7.523626 9.360845 9.905842 1.026181 6.760353 4.243711 8.062942 2.973499 4.824535 2.102124 4.347096 3.073576 7.046238 6.252536 8.515151 8.837370 3.074818 5.894429 5.183238 1.700235 0.000000 6.312038 10.027627 9.037096 6.671588 7.210575 1.017002 9.074214 10.370420 11.296738 1.978162 7.144336 4.472956 8.630912 3.703873 4.330344 2.300414 3.220384 1.897472 7.034607 6.755884 9.064351 9.226194 4.422286 5.328252 3.638981 2.614547 2.537294 0.000000 2.771507 2.330413 2.782152 1.450200 3.631168 8.033637 1.077113 3.061864 3.592448 6.583798 3.491442 4.199404 3.396253 4.393018 5.421593 5.768690 6.591525 6.729016 4.497463 3.615165 3.457710 4.456164 3.756633 5.635367 7.559625 6.703027 6.610974 8.056651 0.000000 C8H11NO7S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2180999999999 AuxInfo=1/0/N:15,17,13,11,14,12,16,18,10,6,4,5,7,8,9,3,1,2/E:(11,12)(14,15)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,11.1,12.1,14.1,15.1/rA:29SSOO1O1OOO1O1NCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;s2;s1;s1;;s2;s2;s2;;s1;s1;s3s11;s12;s12;s10s14;s15;s6s16s17;s11;s11;s13;s13;s14;s15;s17;s10;s10;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8872533 0.1444414 0.1355848 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= 9591 NPrTT= 47995 LenC2= 7984 LenP2D= 24752. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 5.25D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 204 204 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1686.36216840107 -1685.52035735009 0.841811050978 -1685.63028486294 -0.109927512850 -1685.25356430457 0.376720558377 -1687.22400220416 -1.970437899595 -1687.07689655982 0.147105644338 -1687.27392153497 -0.197024975143 -1687.34603787024 -0.072116335277 -1687.34832655674 -0.002288686491 -1687.35060022567 -0.002273668934 -1687.35093432261 -0.000334096939 -1687.35094160664 -0.000007284028 -1687.35094681483 -0.000005208195 -1687.35094879329 -0.000001978457 -1687.35094560003 0.000003193257 -1687.35094927960 -0.000003679566 -1687.35094920027 0.000000079327 -1687.35094937471 -0.000000174441 -1687.35094938955 -0.000000014840 -1687.35094939051 -0.000000000960 -1687.35094939059 -0.000000000073 -1687.35094939064 -0.000000000053 -1687.35094939068 -0.000000000040 -1687.35094939 23 1.681337602370e+03 -7.307936631048e+03 2.274859034598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184697. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 5.43D+02 1.22D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 4.02D+02 3.85D+00. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 1.60D+00 1.93D-01. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 2.91D-03 9.64D-03. 81 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 6.82D-07 9.67D-05. 16 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 7.48D-11 6.08D-07. 3 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 1.63D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 448 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.153 -0.409 165.310 2.235 1.437 111.128 458.425 -8.563 436.647 14.553 28.650 256.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1715.200S 2017-06-13T11:23:29.000+02:00 -88.33806 -88.32170 -18.81687 -18.81188 -18.80074 -18.79869 -18.79814 -18.79651 -18.79291 -14.04786 -10.00982 -9.99131 -9.98957 -9.98837 -9.98577 -9.96584 -9.96497 -9.95106 -7.92686 -7.91389 -5.94650 -5.94579 -5.94427 -5.93412 -5.93187 -5.93053 -1.02871 -1.00747 -0.99613 -0.93777 -0.92661 -0.91637 -0.90453 -0.87265 -0.82313 -0.76348 -0.73343 -0.71852 -0.67293 -0.62822 -0.61146 -0.59556 -0.57359 -0.53172 -0.52223 -0.51272 -0.50270 -0.48374 -0.47404 -0.46504 -0.46065 -0.45004 -0.43957 -0.43603 -0.43062 -0.41802 -0.40554 -0.40347 -0.39586 -0.38129 -0.36145 -0.34706 -0.34143 -0.33450 -0.29392 -0.28771 -0.28454 -0.28295 -0.28000 -0.27370 -0.27223 -0.26961 -0.26671 -0.26178 -0.25691 -0.25221 -0.24035 -0.14499 -0.11115 -0.09498 -0.09039 -0.07943 -0.04711 -0.03406 -0.02690 -0.02140 0.01157 0.02587 0.04832 0.05317 0.05629 0.07155 0.08529 0.08747 0.10816 0.11410 0.12297 0.13439 0.13511 0.14815 0.16446 0.17292 0.17855 0.18644 0.19639 0.20644 0.23317 0.24948 0.25513 0.26661 0.27732 0.28564 0.29885 0.30320 0.30974 0.32009 0.33265 0.34707 0.34938 0.35576 0.36487 0.37514 0.37981 0.38714 0.39161 0.42107 0.43083 0.43992 0.44835 0.45579 0.47151 0.48088 0.49238 0.51253 0.52161 0.53922 0.54157 0.56294 0.56527 0.57310 0.58175 0.59594 0.61405 0.62560 0.62906 0.63246 0.65287 0.67419 0.67758 0.69472 0.70367 0.71858 0.72100 0.73073 0.75263 0.75761 0.76849 0.78383 0.80932 0.83557 0.84445 0.84733 0.86269 0.88791 0.89555 0.89705 0.91160 0.91918 0.93090 0.95178 0.95939 0.97721 0.99332 1.00517 1.02636 1.06403 1.07537 1.10023 1.11394 1.12763 1.17085 1.22909 1.27933 1.33129 1.37572 1.38499 1.41529 1.43468 1.45660 1.62639 1.71506 1.73125 4.99056 5.00825 5.03562 5.05110 5.12568 5.16549 7.12314 7.36090 22.22294 22.42680 22.49138 22.53347 22.56882 22.58341 22.65087 22.72908 31.44608 41.36598 41.38431 41.39915 41.40193 41.46743 41.50464 41.52218 191.31897 191.60801 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S S O O O O O O O N C C C C C C C C H H H H H H H H H H H 0.874137 1.190474 -0.387952 -0.606893 -0.508115 -0.391304 -0.543108 -0.494488 -0.465745 -0.724794 -0.500334 -0.048371 -0.291914 -0.309165 -0.237804 0.144692 -0.307263 0.186543 0.263408 0.287037 0.294008 0.256680 0.307582 0.288182 0.271668 0.323019 0.328169 0.389183 0.412465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S O O O O O O O N C C C C C C C C 0.874137 1.190474 -0.387952 -0.606893 -0.508115 -0.002120 -0.130644 -0.494488 -0.465745 -0.073606 0.050111 -0.048371 0.258774 -0.001583 0.050378 0.144692 -0.035595 0.186543 0.00000 3.93690453e+00 1.14169679e-01 1.85416648e+00 2.57153320e+02 -4.09096712e-01 1.65309807e+02 2.23480915e+00 1.43677957e+00 1.11127774e+02 -13.5329 -3.9410 -0.0013 -0.0011 -0.0009 4.8280 23.4872 24.5539 41.0642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.4257 23.9975 40.9752 46.9907 77.2388 92.2995 124.4493 136.3800 151.6224 174.5956 202.5747 211.2538 219.7595 229.3731 253.6376 281.5637 294.8686 296.4334 314.5321 340.8450 348.3983 370.8995 378.3102 408.7920 435.5191 453.2350 466.8864 513.7585 520.5392 566.7692 572.7674 627.0799 640.8891 722.9868 734.8235 754.1374 769.3776 822.4373 833.9933 856.0874 861.0903 863.9301 879.4050 891.8947 902.6618 925.4521 961.1900 972.1372 997.5188 1044.7327 1049.9982 1110.0851 1146.5445 1157.8093 1177.3097 1205.8159 1229.3520 1247.9450 1266.0257 1315.0032 1336.4299 1378.0457 1386.9652 1407.9046 1428.4347 1442.3487 1477.4287 1571.9641 1613.0995 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