Gaussian 09 GINC-KIMIK2031 CBGUSER 000227574 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 199.57609999999994 0 1 AuxInfo=1/0/N:12,8,7,6,14,10,11,13,9,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClNN2N2N2CCCC3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s4;s2s3;s3s9;s8;s1s5s11;s4s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18198.inp" -scrdir="/scratch/" chk=000227574.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 000227574 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 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 (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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 14 13 6 9 10 10 11 9 14 13 14 7 15 16 8 17 18 12 19 20 11 21 13 22 23 24 25 1.7042 1.4758 1.3952 1.4284 1.3412 1.4004 1.3731 1.3506 1.3461 1.3871 1.536 1.1188 1.1138 1.5342 1.1099 1.1073 1.526 1.1089 1.108 1.4533 1.0831 1.4141 1.0967 1.0962 1.0968 1.1037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 9 13 2 2 2 7 7 15 6 6 6 8 8 17 7 7 7 12 12 19 2 2 4 2 2 3 3 3 9 8 8 8 22 22 23 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 10 10 11 14 14 7 15 16 15 16 16 8 17 18 17 18 18 12 19 20 19 20 20 4 11 11 3 21 21 9 13 13 22 23 24 23 24 24 5 11 11 5 25 25 126.459 127.2077 106.2033 105.8361 114.0099 118.7986 110.978 108.5391 108.7652 110.3235 111.0663 107.0484 110.743 109.8854 110.58 109.9155 110.0926 105.4975 111.3571 109.9647 110.1719 109.5734 109.6494 105.9808 130.3395 105.7054 123.9487 112.5254 121.7646 125.7069 109.7207 134.2805 115.9987 111.1325 111.8733 111.7406 107.2968 107.2069 107.3355 118.7233 120.6666 120.6101 126.6338 117.8229 115.5433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 10 10 14 14 9 9 14 14 13 13 2 2 2 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 4 4 3 3 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5470 LenP2D= 18313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.72D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00227 0.00300 0.00404 0.00817 0.01681 0.01714 0.01765 0.02101 0.02108 0.02462 0.03561 0.03656 0.04244 0.04346 0.04744 0.04841 0.04996 0.05061 0.05391 0.05529 0.05569 0.08132 0.08270 0.09491 0.11998 0.12041 0.12494 0.13633 0.15057 0.15728 0.15880 0.16036 0.16471 0.19010 0.21815 0.22246 0.22537 0.23219 0.23915 0.25037 0.25210 0.25869 0.28413 0.29196 0.29362 0.30026 0.31803 0.32155 0.32533 0.32694 0.32735 0.32839 0.32930 0.33423 0.34054 0.34089 0.34125 0.35490 0.35775 0.37509 0.40557 0.42760 0.46489 0.47200 0.49260 0.51380 0.52385 0.55751 RFO step: Lambda=-4.48810761D-09. 1 2 0.00049021 0.00000010 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.42324 2.79189 2.63405 2.65161 2.54416 2.65249 2.56671 2.57521 2.53739 2.59928 2.92012 2.08779 2.08899 2.92057 2.09107 2.09370 2.91773 2.09516 2.09622 2.72479 2.05733 2.66889 2.08791 2.08997 2.08949 2.06460 2.19509 2.23701 1.84976 1.81282 1.96646 2.07197 1.96630 1.87716 1.88142 1.91760 1.93233 1.88640 1.95044 1.89990 1.91155 1.91372 1.91612 1.87029 1.95918 1.90767 1.91324 1.91085 1.91129 1.85890 2.23778 1.84083 2.20454 1.99133 2.12208 2.16975 1.93000 2.35791 1.99527 1.94240 1.93879 1.93630 1.88181 1.88182 1.88015 2.06192 2.10279 2.11848 2.20965 2.04528 2.02826 -1.39457 0.72118 2.75143 1.68375 -2.48368 -0.45344 -0.05311 3.09656 3.14022 0.00670 -3.09506 0.05326 -0.00686 3.14146 0.00370 3.13836 0.00083 -3.13977 -3.13293 -0.00099 -0.00137 3.14052 3.14097 -0.00076 0.00228 -3.13961 3.13332 1.01705 -1.02263 1.04077 -1.07550 -3.11518 -1.04156 3.12536 1.08568 -3.13290 -1.00923 1.02214 -1.02466 1.09902 3.13039 1.02568 -3.13383 -1.10246 3.13884 -1.04734 1.04350 1.01698 3.11399 -1.07836 -1.01510 1.08191 -3.11044 -0.00488 3.13595 -3.13860 0.00223 -0.00239 3.13935 3.14022 -0.00123 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00001 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 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00031 0.00032 0.00033 0.00018 0.00019 0.00020 -0.00011 -0.00009 0.00000 0.00001 0.00009 0.00016 -0.00002 0.00004 0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00004 0.00000 -0.00002 0.00002 -0.00003 -0.00012 -0.00010 -0.00011 -0.00015 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 0.00007 0.00005 0.00005 0.00004 0.00002 0.00003 0.00006 0.00004 0.00005 -0.00010 -0.00009 -0.00010 -0.00007 -0.00006 -0.00007 -0.00008 -0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00002 -0.00001 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00005 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00027 0.00032 0.00032 0.00073 0.00079 0.00078 0.00030 0.00036 -0.00008 -0.00002 -0.00036 -0.00024 0.00003 0.00015 -0.00003 -0.00015 0.00001 -0.00002 0.00002 -0.00004 -0.00001 0.00005 -0.00005 0.00004 0.00001 -0.00005 0.00018 0.00016 0.00016 0.00012 0.00010 0.00010 0.00016 0.00015 0.00014 -0.00018 -0.00018 -0.00020 -0.00020 -0.00019 -0.00022 -0.00016 -0.00016 -0.00018 0.00023 0.00021 0.00022 0.00022 0.00020 0.00021 0.00024 0.00021 0.00022 0.00001 0.00003 0.00006 0.00008 0.00004 -0.00005 0.00002 -0.00008 0.00007 0.00002 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00005 0.00005 -0.00002 0.00000 -0.00007 0.00000 -0.00001 -0.00004 0.00000 0.00003 0.00000 0.00003 0.00005 -0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00058 0.00064 0.00065 0.00092 0.00098 0.00099 0.00019 0.00026 -0.00008 -0.00001 -0.00027 -0.00009 0.00002 0.00020 -0.00002 -0.00020 0.00001 -0.00003 0.00003 -0.00006 -0.00001 0.00010 -0.00006 0.00002 0.00002 -0.00008 0.00006 0.00006 0.00005 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00011 -0.00013 -0.00015 -0.00016 -0.00017 -0.00019 -0.00010 -0.00012 -0.00014 0.00014 0.00012 0.00012 0.00015 0.00014 0.00014 0.00016 0.00014 0.00014 0.00000 0.00003 0.00007 0.00010 0.00004 -0.00004 0.00000 -0.00008 3.42330 2.79191 2.63403 2.65158 2.54416 2.65250 2.56670 2.57523 2.53742 2.59926 2.92011 2.08778 2.08896 2.92059 2.09105 2.09371 2.91774 2.09515 2.09624 2.72476 2.05734 2.66889 2.08793 2.09000 2.08951 2.06458 2.19511 2.23702 1.84975 1.81278 1.96645 2.07195 1.96635 1.87721 1.88140 1.91759 1.93226 1.88639 1.95043 1.89986 1.91155 1.91375 1.91612 1.87032 1.95923 1.90764 1.91323 1.91083 1.91129 1.85890 2.23775 1.84084 2.20456 1.99136 2.12204 2.16975 1.93002 2.35790 1.99527 1.94239 1.93876 1.93633 1.88182 1.88182 1.88014 2.06190 2.10281 2.11848 2.20966 2.04527 2.02825 -1.39398 0.72183 2.75208 1.68467 -2.48271 -0.45245 -0.05291 3.09682 3.14014 0.00669 -3.09533 0.05318 -0.00684 -3.14153 0.00369 3.13815 0.00084 -3.13980 -3.13290 -0.00105 -0.00138 3.14062 3.14092 -0.00074 0.00230 -3.13969 3.13338 1.01712 -1.02258 1.04074 -1.07553 -3.11522 -1.04154 3.12538 1.08569 -3.13302 -1.00935 1.02200 -1.02482 1.09885 3.13020 1.02557 -3.13395 -1.10260 3.13898 -1.04722 1.04362 1.01714 3.11413 -1.07822 -1.01494 1.08206 -3.11030 -0.00488 3.13598 -3.13853 0.00233 -0.00235 3.13931 3.14022 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000004 0.001824 0.000490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.074068e-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 1 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 12 12 14 13 6 9 10 10 11 9 14 13 14 7 15 16 8 17 18 12 19 20 11 21 13 22 23 24 25 1.8115 1.4774 1.3939 1.4032 1.3463 1.4036 1.3582 1.3627 1.3427 1.3755 1.5453 1.1048 1.1054 1.5455 1.1065 1.1079 1.544 1.1087 1.1093 1.4419 1.0887 1.4123 1.1049 1.106 1.1057 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 10 9 13 2 2 2 7 7 15 6 6 6 8 8 17 7 7 7 12 12 19 2 2 4 2 2 3 3 3 9 8 8 8 22 22 23 1 1 5 4 4 5 2 2 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 9 10 10 11 14 14 7 15 16 15 16 16 8 17 18 17 18 18 12 19 20 19 20 20 4 11 11 3 21 21 9 13 13 22 23 24 23 24 24 5 11 11 5 25 25 125.7694 128.171 105.9835 103.8669 112.6701 118.715 112.6607 107.5534 107.7975 109.8703 110.7145 108.0825 111.752 108.8563 109.5238 109.6483 109.7858 107.1598 112.253 109.3014 109.6205 109.4836 109.5088 106.5071 128.2154 105.472 126.3108 114.095 121.5861 124.3177 110.5811 135.0983 114.3206 111.2916 111.0845 110.9416 107.8196 107.8202 107.7244 118.1392 120.481 121.3799 126.6035 117.1857 116.2108 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 6 6 10 10 6 6 9 9 11 11 10 10 14 14 9 9 14 14 13 13 2 2 2 15 15 15 16 16 16 6 6 6 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 2 2 4 4 3 3 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 11 11 9 9 14 14 13 13 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 11 11 11 11 13 13 13 7 15 16 7 15 16 4 11 4 11 3 21 3 21 2 21 9 13 2 11 5 25 1 11 4 25 8 17 18 8 17 18 8 17 18 12 19 20 12 19 20 12 19 20 22 23 24 22 23 24 22 23 24 3 13 3 13 1 5 1 -79.9029 41.3208 157.6452 96.4717 -142.3046 -25.9802 -3.0428 177.4196 179.9213 0.3837 -177.3338 3.0519 -0.393 -180.0074 0.2122 179.8145 0.0477 -179.8956 -179.5036 -0.0566 -0.0785 179.9388 179.9646 -0.0435 0.1306 -179.8866 179.526 58.2727 -58.5922 59.6316 -61.6216 -178.4866 -59.6771 179.0697 62.2048 -179.5021 -57.8244 58.5646 -58.7087 62.9689 179.3579 58.767 -179.5553 -63.1663 179.8423 -60.0079 59.7879 58.2688 178.4186 -61.7856 -58.1608 61.989 -178.2151 -0.2794 179.6767 -179.8285 0.1275 -0.1371 179.8712 179.9212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 199.57609999999994 AuxInfo=1/0/N:12,8,7,6,14,10,11,13,9,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClNN2N2N2CCCC3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s4;s2s3;s3s9;s8;s1s5s11;s4s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.979434 0.000000 3.293774 2.303663 0.000000 4.546582 2.512378 3.645341 0.000000 2.630837 4.110539 3.760332 2.446167 0.000000 6.426207 1.475814 3.722880 3.165035 5.263589 0.000000 7.117333 2.482017 4.417028 3.978073 6.010837 1.535995 0.000000 8.611965 3.835480 5.885566 5.110247 7.336969 2.526338 1.534220 0.000000 4.026545 1.395166 2.333788 1.373106 2.740612 2.563519 3.456359 4.807310 0.000000 4.575028 1.428392 1.341178 3.611685 4.520577 2.601504 3.308880 4.698972 2.258092 0.000000 2.713359 2.270739 1.400370 2.495254 2.398018 3.713224 4.497397 5.960219 1.453295 2.187427 0.000000 9.488815 5.008998 6.836924 6.190465 8.289311 3.886391 2.527416 1.526018 5.907445 5.717011 6.957801 0.000000 1.704180 3.583279 2.593450 2.843057 1.346144 4.951064 5.701484 7.143239 2.431785 3.589576 1.414129 8.092537 0.000000 3.920682 3.641656 4.108574 1.350607 1.387055 4.488047 5.240691 6.411384 2.284459 4.470520 2.734400 7.406123 2.352654 0.000000 6.709193 2.116555 4.399036 2.796847 5.142058 1.118830 2.191989 2.790802 2.696068 3.461000 4.064043 4.204804 5.106695 4.137803 0.000000 7.002986 2.115690 4.077772 4.061458 6.057971 1.113801 2.197661 2.772893 3.353883 2.830468 4.326961 4.196823 5.632300 5.357147 1.795279 0.000000 6.821636 2.738342 4.518100 3.592895 5.540371 2.179654 1.109896 2.178481 3.297712 3.658049 4.349679 2.765214 5.375776 4.738077 2.533172 3.113358 0.000000 7.071330 2.722523 4.177573 4.619733 6.362638 2.186612 1.107349 2.178839 3.827162 3.050544 4.563161 2.758748 5.840039 5.801357 3.114660 2.577534 1.764903 0.000000 8.856042 4.136389 6.352377 4.919684 7.284650 2.759591 2.178360 1.108893 4.902723 5.233483 6.209573 2.166146 7.282594 6.204989 2.557850 3.093012 2.538510 3.097468 0.000000 9.052912 4.124695 6.115978 5.713580 7.930619 2.760229 2.180371 1.108040 5.274009 4.827983 6.362573 2.166484 7.634247 7.052266 3.128561 2.541187 3.099279 2.550943 1.770298 0.000000 5.451517 2.200492 2.160411 4.606556 5.598582 2.902906 3.417026 4.643004 3.288182 1.083069 3.241334 5.587874 4.622032 5.535849 3.919275 2.796505 3.998601 2.901683 5.338452 4.573372 0.000000 10.531676 5.939829 7.851377 7.052668 9.242651 4.696729 3.487438 2.176720 6.852025 6.687959 7.963803 1.096665 9.099271 8.286098 4.887043 4.871994 3.774923 3.772118 2.502352 2.502978 6.510140 0.000000 9.510831 5.179250 6.738485 6.665287 8.598991 4.223238 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2.498669 2.402594 3.698248 4.462235 5.943405 1.441897 2.165308 0.000000 9.533733 5.080464 7.049876 5.784279 7.957445 3.938166 2.565118 1.543997 5.784981 5.988573 6.943105 0.000000 1.811498 3.557605 2.602526 2.834399 1.342729 4.916366 5.574647 7.038498 2.398139 3.569766 1.412316 7.943278 0.000000 4.003554 3.615782 4.116016 1.362744 1.375479 4.438872 4.912642 6.120354 2.264662 4.435930 2.738988 6.961339 2.338708 0.000000 6.787858 2.094728 4.352612 2.860662 5.165948 1.104812 2.183798 2.801734 2.737110 3.366886 4.051337 4.235024 5.097168 4.200414 0.000000 7.090211 2.098359 4.024419 4.102640 6.090436 1.105444 2.195050 2.815333 3.392030 2.726322 4.317505 4.254899 5.635948 5.413176 1.789070 0.000000 6.815809 2.750452 4.668068 3.073591 5.163572 2.171988 1.106546 2.182450 3.085126 3.863721 4.274036 2.800449 5.171243 4.230927 2.516546 3.097230 0.000000 7.122879 2.763918 4.374950 4.254999 6.090386 2.181670 1.107939 2.185259 3.684350 3.334281 4.534589 2.803612 5.707932 5.437103 3.096475 2.544148 1.781964 0.000000 8.899192 4.156091 6.425961 4.683695 7.094950 2.780057 2.179579 1.108709 4.831232 5.320903 6.178032 2.180617 7.177715 5.962298 2.565683 3.133663 2.531129 3.097412 0.000000 9.143318 4.170551 6.223698 5.534256 7.800026 2.791182 2.184123 1.109272 5.239112 4.957067 6.367338 2.181362 7.579398 6.874231 3.136922 2.592107 3.098337 2.540304 1.777248 0.000000 5.528496 2.180460 2.156499 4.560722 5.577822 2.896459 3.734205 4.921769 3.270716 1.088691 3.223369 6.037315 4.609134 5.505688 3.794590 2.622513 4.344813 3.386295 5.496491 4.782730 0.000000 10.587312 6.013333 8.053686 6.689856 8.938816 4.753465 3.529043 2.200810 6.753054 6.938502 7.958514 1.104874 8.967080 7.880252 4.922017 4.942008 3.814959 3.819460 2.525791 2.525775 6.921716 0.000000 9.554235 5.253584 6.984633 6.232759 8.240647 4.268099 2.832245 2.199021 6.042329 5.941198 7.038643 1.105966 8.085572 7.382576 4.804726 4.481439 3.165892 2.618053 3.107646 2.547827 5.874045 1.786559 0.000000 9.320135 5.241202 7.166138 5.487098 7.573460 4.259246 2.828218 2.197020 5.690060 6.248886 6.866911 1.105710 7.708584 6.537403 4.448905 4.814633 2.610858 3.164422 2.543570 3.106857 6.470556 1.786359 1.786152 0.000000 4.815933 4.544590 5.207959 2.100275 2.100727 5.161621 5.514009 6.560542 3.262121 5.476757 3.830773 7.303687 3.304818 1.092539 4.762689 6.175929 4.720742 6.141739 6.265053 7.397155 6.531055 8.154122 7.826301 6.760696 0.000000 1.4296441 0.2782997 0.2492320 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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 30707 LenC2= 5484 LenP2D= 18319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.66D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1027.55074611285 -1027.54807925994 0.002666852909 -1027.72936815673 -0.181288896789 -1027.73433158526 -0.004963428524 -1027.77250280943 -0.038171224176 -1027.77518621269 -0.002683403251 -1027.77536366835 -0.000177455663 -1027.77540903676 -0.000045368408 -1027.77541107784 -0.000002041082 -1027.77541512212 -0.000004044283 -1027.77541506556 0.000000056556 -1027.77541524771 -0.000000182143 -1027.77541537870 -0.000000130989 -1027.77541538200 -0.000000003305 -1027.77541538228 -0.000000000279 -1027.77541538229 -0.000000000012 -1027.77541538233 -0.000000000039 -1027.77541538 17 1.023993017779e+03 -4.282663774835e+03 1.296182711145e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.38564359e+00 -1.79764359e-01 -4.39581188e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.038316275 -0.023527296 0.015167244 0.005628097 -0.004804133 -0.000379856 0.004012730 -0.007893445 0.003064703 -0.015456271 -0.010354562 -0.002433409 -0.004585192 0.009628949 -0.003131486 0.001881523 0.002449728 -0.005065236 -0.000176832 0.002438068 0.000762625 -0.000613372 0.000887227 -0.002324241 0.015483481 0.003460338 0.002354411 0.003066085 0.023148204 -0.004436969 -0.016762790 0.002420787 -0.004930080 -0.006459275 0.001940602 0.001311785 -0.035792578 0.018822679 -0.013480766 0.012240499 -0.000411293 0.003698799 0.002355251 -0.007327071 0.005210216 0.001672829 0.002256851 0.003795825 0.000045547 0.000127127 -0.002689862 -0.000415605 -0.001816280 -0.001673745 0.000964069 0.000082932 0.000292216 0.000477246 -0.001192756 -0.000276557 -0.001773280 -0.003003654 -0.000215175 -0.005586424 0.001314878 -0.001226776 0.000386638 -0.005971755 0.002639865 0.002799810 0.004302477 0.003167156 -0.001708459 -0.006978603 0.000799315 0.038316275 0.009225117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1027.78245703820 -1027.78252094149 -0.000063903283 -1027.78252070069 0.000000240797 -1027.78258520228 -0.000064501593 -1027.78258481967 0.000000382608 -1027.78258537968 -0.000000560010 -1027.78258546752 -0.000000087837 -1027.78258548238 -0.000000014854 -1027.78258548297 -0.000000000595 -1027.78258548310 -0.000000000125 -1027.78258548309 0.000000000004 -1027.78258548 11 1.023870235868e+03 -4.277814174464e+03 1.293817103193e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.708344 -14.089130 -14.033824 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-0.24692 -0.06370 -0.34248 0.85094 0.22984 -0.06964 0.43429 -0.39244 -0.53857 0.42406 -1.97541 3.01966 1.07147 -0.68194 -0.65656 -0.49361 -1.49681 0.12689 0.33579 -0.00040 -0.01057 -0.02582 -0.09397 -0.15509 -0.04230 -0.02985 0.03037 -0.04261 0.03151 0.00571 -0.00163 0.04613 -0.05240 -0.08143 0.01111 -0.02721 -0.02047 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 0.74386 1.22398 0.97508 1.00959 1.09851 0.90581 1.78713 1.79977 1.80009 0.22849 0.22722 0.22780 0.72477 0.88885 0.88609 0.65299 0.87488 0.92447 1.15923 0.83096 0.83299 0.70199 0.99384 0.97971 1.10722 0.11435 0.04118 0.38807 1.15987 0.83019 0.89573 0.77660 0.98514 1.02063 0.88507 0.04954 0.16178 0.26905 1.15976 0.83030 0.88982 0.73650 1.07804 0.96939 0.88017 0.17188 0.00642 0.28418 1.15973 0.83037 0.88748 0.72267 1.07191 0.98911 0.87723 0.15780 -0.03370 0.27693 1.17432 0.81422 0.73521 0.65718 0.75140 0.96486 0.92009 0.04618 0.17972 0.13133 1.17430 0.81425 0.72705 0.60919 0.86740 0.92699 0.86505 0.06276 0.19552 0.10628 1.17430 0.81431 0.72378 0.61199 0.85311 0.91576 0.88441 0.06891 0.17247 0.12032 1.17429 0.81409 0.77003 0.26524 0.86943 0.88755 0.83729 0.07293 -0.02484 0.20249 1.17443 0.81417 0.78287 0.43643 0.87751 0.87695 0.80772 0.11998 0.11724 0.20466 1.17427 0.81399 0.76020 0.33726 0.90956 0.86302 0.85000 -0.10868 0.07301 0.19912 1.17425 0.81437 0.72462 0.68857 0.90425 0.91774 0.88023 0.19925 0.22417 0.16271 1.17444 0.81404 0.75064 0.67625 0.83323 0.89565 0.79900 0.07356 0.07352 0.21024 1.17446 0.81423 0.78390 0.47887 0.82182 0.96867 0.76591 0.19566 0.15121 0.20580 0.50941 0.24542 0.51288 0.27288 0.51136 0.25601 0.51244 0.28293 0.51322 0.28319 0.51380 0.29135 0.51106 0.21690 0.51085 0.26733 0.51058 0.27648 0.51031 0.27222 0.51356 0.23121 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 Cl N N N N C C C C C C C C C H H H H H H H H H H H 0.020625 -0.149547 -0.033591 -0.006454 0.060497 -0.374519 -0.348803 -0.339360 0.131508 -0.211976 0.128280 -0.690165 -0.300580 -0.360525 0.245169 0.214243 0.232625 0.204625 0.203583 0.194850 0.272040 0.221823 0.212942 0.217478 0.255231 0.00000 -2.51303148e+00 -1.63017311e-01 -5.30722294e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3875 -0.4143 -1.3490 6.5415 -96.3049 -90.8788 -89.3682 5.2526 -0.9190 1.8816 -4.1209 1.3052 2.8158 5.2526 -0.9190 1.8816 -116.1236 20.8796 -22.2669 -34.1748 -3.3029 -18.4585 -17.2903 2.1730 -11.7821 -4.5379 -4664.8842 -783.6775 -305.5841 11.1653 -73.9939 141.9151 -8.1961 -60.7321 -23.8136 -945.2503 -820.9753 -192.6121 -20.2240 -25.5269 26.7128 0 -1027.7825855 8.82E-9 6.568E-6 -3.0638136,0.970362,2.0934515,3.9051851,-0.6832428,1.3989121 C01 [X(C9H11Cl1N4)] -2.5130315 -0.1630173 -0.5307223 @ 0.000006905 0.000000880 -0.000003289 0.000006398 -0.000006997 0.000008035 0.000004203 -0.000006722 0.000001701 -0.000010925 -0.000010402 -0.000005810 -0.000004746 0.000014257 -0.000006881 0.000003221 0.000000509 -0.000006387 -0.000003118 0.000001301 -0.000004675 -0.000003503 -0.000000091 0.000010430 0.000004871 -0.000005193 0.000004812 0.000000742 0.000019816 0.000010856 -0.000007307 0.000002948 -0.000013886 0.000004605 0.000005066 -0.000009280 -0.000008585 -0.000003936 0.000004677 0.000015877 0.000003661 -0.000016087 -0.000003488 -0.000006172 0.000000583 -0.000001781 0.000003211 0.000011554 0.000003827 -0.000001348 -0.000005526 -0.000000796 0.000000698 0.000006678 0.000001749 -0.000003843 0.000003729 -0.000002487 -0.000006157 -0.000000498 -0.000000913 -0.000002546 0.000000260 -0.000004784 0.000001876 0.000000466 0.000003609 -0.000002173 0.000007043 -0.000001045 0.000007576 0.000004945 -0.000002529 -0.000006217 -0.000003453 199.57609999999994 AuxInfo=1/0/N:12,8,7,6,14,10,11,13,9,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClNN2N2N2CCCC3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s4;s2s3;s3s9;s8;s1s5s11;s4s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000227574 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H11ClN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 199.57609999999994 0 1 AuxInfo=1/0/N:12,8,7,6,14,10,11,13,9,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClNN2N2N2CCCC3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s4;s2s3;s3s9;s8;s1s5s11;s4s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2373.inp" -scrdir="/scratch/" chk=000227574-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 000227574 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 35 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 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 (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| 0.000147 0.000042 0.088502 0.034175 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.131911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 932.3442694053 170 392 170 55 55 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 25 25 25 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 0 199.57609999999994 AuxInfo=1/0/N:12,8,7,6,14,10,11,13,9,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClNN2N2N2CCCC3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s4;s2s3;s3s9;s8;s1s5s11;s4s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058568 0.000000 3.373977 2.307358 0.000000 4.645033 2.475903 3.647826 0.000000 2.716378 4.082863 3.769991 2.446294 0.000000 6.503040 1.477403 3.731555 3.101067 5.217969 0.000000 7.161730 2.515885 4.554698 3.637338 5.766095 1.545258 0.000000 8.671173 3.879986 6.016604 4.824885 7.119615 2.558610 1.545501 0.000000 4.101454 1.393877 2.339272 1.358244 2.710510 2.555985 3.329364 4.723406 0.000000 4.652849 1.403171 1.346312 3.564329 4.493583 2.591127 3.499720 4.865451 2.233587 0.000000 2.805651 2.257050 1.403636 2.498669 2.402595 3.698247 4.462234 5.943406 1.441897 2.165309 0.000000 9.533733 5.080465 7.049876 5.784280 7.957446 3.938167 2.565119 1.543997 5.784981 5.988573 6.943105 0.000000 1.811498 3.557604 2.602526 2.834399 1.342728 4.916365 5.574647 7.038499 2.398138 3.569767 1.412316 7.943278 0.000000 4.003554 3.615782 4.116016 1.362744 1.375479 4.438872 4.912642 6.120354 2.264662 4.435931 2.738988 6.961340 2.338707 0.000000 6.787858 2.094728 4.352612 2.860663 5.165948 1.104813 2.183798 2.801735 2.737110 3.366886 4.051337 4.235024 5.097168 4.200414 0.000000 7.090210 2.098359 4.024419 4.102640 6.090436 1.105444 2.195050 2.815333 3.392030 2.726321 4.317505 4.254899 5.635948 5.413176 1.789070 0.000000 6.815809 2.750453 4.668068 3.073591 5.163573 2.171989 1.106546 2.182450 3.085127 3.863722 4.274036 2.800449 5.171243 4.230928 2.516546 3.097230 0.000000 7.122878 2.763918 4.374950 4.254999 6.090386 2.181669 1.107938 2.185259 3.684350 3.334280 4.534589 2.803612 5.707932 5.437103 3.096475 2.544147 1.781964 0.000000 8.899192 4.156091 6.425961 4.683695 7.094951 2.780058 2.179579 1.108709 4.831232 5.320903 6.178031 2.180617 7.177714 5.962298 2.565682 3.133662 2.531128 3.097412 0.000000 9.143317 4.170551 6.223698 5.534256 7.800026 2.791182 2.184123 1.109271 5.239112 4.957066 6.367338 2.181361 7.579398 6.874231 3.136922 2.592107 3.098337 2.540304 1.777248 0.000000 5.528495 2.180460 2.156500 4.560722 5.577822 2.896458 3.734204 4.921768 3.270716 1.088690 3.223368 6.037315 4.609134 5.505688 3.794590 2.622513 4.344813 3.386294 5.496491 4.782729 0.000000 10.587311 6.013334 8.053686 6.689856 8.938817 4.753466 3.529043 2.200810 6.753054 6.938502 7.958514 1.104874 8.967080 7.880252 4.922017 4.942008 3.814959 3.819460 2.525791 2.525775 6.921716 0.000000 9.554234 5.253584 6.984633 6.232759 8.240647 4.268099 2.832246 2.199020 6.042329 5.941198 7.038643 1.105966 8.085572 7.382576 4.804726 4.481439 3.165891 2.618053 3.107646 2.547827 5.874044 1.786559 0.000000 9.320134 5.241203 7.166138 5.487099 7.573461 4.259247 2.828218 2.197020 5.690060 6.248886 6.866911 1.105710 7.708584 6.537404 4.448905 4.814633 2.610858 3.164422 2.543570 3.106856 6.470555 1.786359 1.786151 0.000000 4.815933 4.544589 5.207958 2.100274 2.100727 5.161620 5.514009 6.560542 3.262120 5.476757 3.830773 7.303687 3.304818 1.092539 4.762688 6.175929 4.720742 6.141738 6.265053 7.397154 6.531054 8.154121 7.826301 6.760696 0.000000 C9H11ClN4 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 0 199.57609999999994 AuxInfo=1/0/N:12,8,7,6,14,10,11,13,9,1,5,4,3,2/CRV:5.3,6.3,7.3,8.3,9.3,11.2,12.2,13.2/rA:25ClNN2N2N2CCCC3C3C3CC3C3HHHHHHHHHHH/rB:;;;;s2;s6;s7;s2s4;s2s3;s3s9;s8;s1s5s11;s4s5;s6;s6;s7;s7;s8;s8;s10;s12;s12;s12;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.4296440 0.2782997 0.2492320 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= 6105 NPrTT= 30707 LenC2= 5484 LenP2D= 18319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.66D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 162 162 162 162 162 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1027.56889850035 -1027.55305020993 0.015848290423 -1027.73613915185 -0.183088941917 -1027.74715613840 -0.011016986554 -1027.78059017484 -0.033434036436 -1027.78240278256 -0.001812607727 -1027.78258231769 -0.000179535131 -1027.78262532282 -0.000043005123 -1027.78262882986 -0.000003507042 -1027.78259633603 0.000032493825 -1027.78259613866 0.000000197376 -1027.78259648709 -0.000000348437 -1027.78259658712 -0.000000100027 -1027.78259660354 -0.000000016421 -1027.78259660403 -0.000000000488 -1027.78259660415 -0.000000000123 -1027.78259660416 -0.000000000004 -1027.78259660 17 1.023870167342e+03 -4.277814105104e+03 1.293817071752e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 402653184 MDV= 296905185 LenX= 296905185 LenY= 296875844 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147947. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.11D-15 1.28D-09 XBig12= 3.32D+02 1.24D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.11D-15 1.28D-09 XBig12= 1.63D+02 2.35D+00. 75 vectors produced by pass 2 Test12= 8.11D-15 1.28D-09 XBig12= 1.14D+00 2.31D-01. 75 vectors produced by pass 3 Test12= 8.11D-15 1.28D-09 XBig12= 1.45D-03 5.83D-03. 49 vectors produced by pass 4 Test12= 8.11D-15 1.28D-09 XBig12= 2.41D-07 4.29D-05. 10 vectors produced by pass 5 Test12= 8.11D-15 1.28D-09 XBig12= 3.08D-11 4.43D-07. 2 vectors produced by pass 6 Test12= 8.11D-15 1.28D-09 XBig12= 4.62D-15 7.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.620 4.541 137.035 14.900 -4.106 78.048 320.447 9.475 294.414 48.783 -16.176 127.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT997.900S Sun Jan 7 17:55:54 2018 -100.70834 -14.08912 -14.03383 -14.02701 -14.02234 -10.01672 -10.00014 -9.99185 -9.98598 -9.96732 -9.96726 -9.91663 -9.91227 -9.89575 -9.18716 -7.01306 -6.99978 -6.99817 -0.97987 -0.92696 -0.86520 -0.83746 -0.77690 -0.74313 -0.72049 -0.68549 -0.62704 -0.61710 -0.60853 -0.54717 -0.54229 -0.51660 -0.49930 -0.46088 -0.44719 -0.44115 -0.43185 -0.41231 -0.40485 -0.38948 -0.38770 -0.37392 -0.35767 -0.33897 -0.33215 -0.32261 -0.31127 -0.30083 -0.28076 -0.27674 -0.27086 -0.25930 -0.24841 -0.23832 -0.22307 -0.09702 -0.06546 -0.02910 -0.01716 0.06056 0.06287 0.07055 0.07633 0.08563 0.10340 0.10763 0.12213 0.13073 0.13383 0.14320 0.14890 0.15698 0.16419 0.16550 0.17688 0.18071 0.19767 0.20588 0.21252 0.22247 0.23554 0.23678 0.24775 0.25354 0.26090 0.26422 0.26773 0.27596 0.28806 0.29659 0.30424 0.30551 0.31818 0.32995 0.33507 0.34706 0.36124 0.37797 0.37972 0.39887 0.40425 0.41132 0.41663 0.43135 0.45066 0.46867 0.47715 0.48468 0.50866 0.52741 0.53882 0.56301 0.56989 0.60202 0.60694 0.63317 0.65104 0.66073 0.66571 0.68470 0.70929 0.71628 0.72312 0.76514 0.79684 0.81381 0.83465 0.84236 0.86345 0.89902 0.91114 0.93838 0.94413 0.97473 1.00445 1.00856 1.05226 1.06983 1.09045 1.09631 1.10694 1.12045 1.15330 1.16356 1.18380 1.21362 1.24991 1.35529 1.39673 1.40923 1.45047 1.50207 5.87357 5.89724 5.90844 8.83100 22.32531 22.42764 22.47036 22.47865 22.53201 22.56336 22.62171 22.64481 22.67191 31.45330 31.48826 31.50247 31.53341 217.73496 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 Cl N N N N C C C C C C C C C H H H H H H H H H H H 0.020601 -0.149495 -0.033602 -0.006380 0.060508 -0.374599 -0.348758 -0.339428 0.131425 -0.212027 0.128326 -0.690140 -0.300585 -0.360523 0.245190 0.214269 0.232601 0.204625 0.203594 0.194866 0.272064 0.221820 0.212941 0.217482 0.255224 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 Cl N N N N C C C C C C C C C 0.020601 -0.149495 -0.033602 -0.006380 0.060508 0.084860 0.088468 0.059033 0.131425 0.060037 0.128326 -0.037897 -0.300585 -0.105299 0.00000 -2.51988465e+00 -3.10580744e-01 -4.20539497e-01 1.81619643e+02 4.54129065e+00 1.37034650e+02 1.49003490e+01 -4.10550377e+00 7.80476496e+01 -6.3009 -0.0015 -0.0012 0.0014 3.7843 8.3023 28.2264 42.0959 62.4768 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 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 27.4717 41.8527 62.3591 108.1304 115.0081 177.2464 192.6678 222.4557 235.8391 249.5285 278.9700 328.9490 378.9185 424.8455 527.5692 544.3711 560.3956 626.5706 643.6019 653.6870 732.1103 738.0337 789.8092 792.2130 805.3141 845.7504 896.9819 904.0040 915.0014 928.3290 1015.9640 1069.4787 1072.2430 1103.2873 1115.0586 1146.6934 1184.7472 1198.9292 1238.1021 1271.4012 1276.9111 1288.3234 1291.7627 1303.8201 1343.1093 1351.4452 1361.2914 1367.7573 1395.5194 1399.8802 1440.3487 1468.9969 1471.1285 1478.8620 1479.6360 1488.8810 1505.0688 1565.7304 2968.2322 2978.9121 2987.1902 3012.2295 3014.7520 3047.5975 3074.8295 3079.9276 3082.9949 3185.4103 3228.9039 4.2057 5.8490 1.6318 2.4981 5.3652 5.7438 5.2856 2.0824 1.6806 3.3358 4.3889 4.8106 15.5384 3.2002 4.9360 5.1771 8.7133 7.0275 5.0314 6.8298 4.0849 1.1917 2.1724 2.0288 9.0881 1.5318 5.7290 1.7847 1.4344 1.2919 4.0001 2.4654 2.4452 5.5382 2.3526 4.4260 2.7100 1.8003 1.6859 1.3409 1.5342 6.3827 1.1079 3.8175 1.5115 1.7913 1.9094 2.3673 1.2123 1.9314 2.2578 1.2319 1.1883 1.0970 1.0687 1.0989 6.7720 9.6232 1.0592 1.0366 1.0605 1.0775 1.0806 1.1025 1.1016 1.0999 1.1051 1.0929 1.0986 0.0019 0.0060 0.0037 0.0172 0.0418 0.1063 0.1156 0.0607 0.0551 0.1224 0.2012 0.3067 1.3145 0.3403 0.8094 0.9039 1.6122 1.6255 1.2279 1.7195 1.2900 0.3824 0.7984 0.7502 3.4726 0.6455 2.7158 0.8593 0.7075 0.6560 2.4326 1.6614 1.6564 3.9719 1.7234 3.4289 2.2411 1.5247 1.5226 1.2771 1.4738 6.2418 1.0892 3.8236 1.6065 1.9276 2.0847 2.6093 1.3910 2.2300 2.7597 1.5662 1.5152 1.4135 1.3785 1.4353 9.0382 13.8997 5.4984 5.4198 5.5755 5.7603 5.7864 6.0331 6.1366 6.1473 6.1889 6.5335 6.7482 0.2242 0.1160 0.0122 0.1656 0.5297 1.5287 0.7370 1.2386 0.4833 0.8481 0.2215 0.5978 7.6661 2.2628 7.3332 4.5359 9.9059 4.3195 16.8104 7.3468 18.5947 12.2153 2.8051 3.0184 26.5660 14.0422 68.4568 16.2628 12.8445 8.0957 2.6523 4.7680 2.3906 37.2524 12.8389 56.3307 0.3277 56.6387 32.6639 0.8172 2.2708 53.8754 0.6124 73.8895 12.8918 26.0310 13.9128 0.2561 10.5607 58.2409 63.6628 22.4951 25.9757 9.5695 14.6665 31.5338 104.7593 83.9701 29.1699 28.5077 23.7940 26.2070 23.5751 7.7236 28.7539 44.2088 57.3488 9.2470 0.1363 17 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.03 -0.06 0.10 -0.01 0.10 -0.05 -0.07 0.04 0.06 0.09 0.06 -0.15 0.08 -0.01 -0.08 0.00 0.14 -0.04 -0.02 -0.04 0.01 -0.03 -0.03 0.05 0.03 0.06 -0.07 -0.07 0.08 0.04 -0.01 0.03 0.00 -0.04 -0.25 0.12 0.02 -0.01 -0.01 0.12 0.02 -0.15 0.02 0.25 0.07 0.00 0.20 -0.18 -0.04 -0.09 0.14 0.00 -0.15 -0.09 -0.05 0.08 0.17 0.00 0.02 -0.09 -0.11 0.10 0.07 -0.05 -0.24 0.15 -0.01 -0.38 0.00 -0.07 -0.31 0.27 0.17 0.01 -0.21 -0.08 0.06 0.18 0.01 -0.07 -0.16 0.01 -0.03 -0.10 -0.05 -0.05 -0.11 -0.08 0.01 0.02 -0.01 -0.07 -0.08 0.10 -0.03 -0.02 0.09 0.08 0.12 -0.02 -0.05 -0.12 0.03 -0.06 -0.15 -0.02 -0.02 -0.08 0.24 0.12 0.20 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