Gaussian 09 GINC-KIMIK2065 CBGUSER 000109900 EM64L-G09RevD.01 1-Aug-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 193.54349999999994 0 1 AuxInfo=1/0/N:6,7,9,10,11,8,13,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NCCC3CCC3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s1s8;s3s8;s4s11s12;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27891.inp" -scrdir="/scratch/" chk=000109900.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 000109900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 11 9 10 12 13 6 7 8 9 14 15 10 16 17 11 12 18 19 20 21 13 13 1.7512 1.4296 1.4298 1.2031 1.2028 1.4623 1.4622 1.3192 1.5243 1.0968 1.0963 1.5243 1.0965 1.0968 1.3475 1.4531 1.0967 1.0946 1.0945 1.0967 1.4614 1.4767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 5 5 5 9 9 14 5 5 5 10 10 16 5 5 11 2 2 2 6 6 18 2 2 2 7 7 20 1 1 8 3 3 8 4 4 11 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 7 8 8 9 14 15 14 15 15 10 16 17 16 17 17 11 12 12 6 18 19 18 19 19 7 20 21 20 21 21 8 13 13 8 13 13 11 12 12 110.9475 115.1602 122.0229 122.0229 109.3166 108.4552 111.9233 109.8563 109.5664 107.6908 109.3039 111.6822 108.5957 109.3699 109.9663 107.9009 139.6651 127.2136 93.1213 110.3916 109.2966 107.8749 111.4043 110.0211 107.7493 110.3736 107.8895 109.2774 110.0262 111.4275 107.7435 135.2503 132.7843 91.9654 141.8408 130.9093 87.25 141.2937 131.043 87.6634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 12 12 5 5 11 11 1 1 8 8 3 3 8 8 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 12 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 18 19 7 20 21 9 14 15 9 14 15 10 16 17 10 16 17 11 12 11 12 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 21 1 13 1 13 3 13 3 13 4 12 4 12 4 11 4 11 61.9269 -60.939 -177.8303 -61.9584 177.7941 60.9118 51.3069 -68.4562 172.8818 -138.7097 101.5272 -17.1348 -51.3393 -172.5003 68.6335 138.6773 17.5163 -101.3499 -119.9992 59.9935 49.2996 -130.7077 -54.7633 66.8633 -173.7088 64.1335 -174.2399 -54.8119 -177.7514 -56.1249 63.3031 54.8263 173.7817 -66.7792 177.3806 -63.664 55.7751 -64.3008 54.6547 174.0937 -0.0172 -179.9829 179.9886 0.0229 0.042 179.9821 -179.9627 -0.0226 0.0596 -179.9896 -179.9733 -0.0225 -0.0689 179.9719 179.9801 0.0209 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4465 LenP2D= 15388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.09D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00708 0.01142 0.01228 0.01279 0.01520 0.01817 0.02025 0.02301 0.03442 0.04324 0.04460 0.05071 0.05181 0.05651 0.05841 0.06324 0.06389 0.08901 0.08987 0.09084 0.09243 0.10896 0.11572 0.11666 0.13266 0.16731 0.16793 0.19520 0.23070 0.24502 0.24733 0.25083 0.25975 0.27450 0.28635 0.28693 0.30009 0.30535 0.33693 0.34035 0.34047 0.34064 0.34101 0.34224 0.34283 0.34307 0.34428 0.35451 0.37439 0.38318 0.39287 0.40022 0.52124 0.64163 1.01018 1.03232 RFO step: Lambda=-1.79474740D-07. 1 2 0.00061024 0.00000024 0.00000598 0.00000598 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.35830 2.78449 2.77827 2.35572 2.35081 2.81756 2.81002 2.53732 2.91270 2.09244 2.08400 2.91786 2.08230 2.09249 2.67957 2.89477 2.09933 2.08146 2.08202 2.09988 2.81333 2.96064 1.92439 1.99099 2.12233 2.16982 1.90953 1.89083 1.91059 1.90887 1.94194 1.90135 1.90841 1.91848 1.89329 1.93508 1.90870 1.89935 2.41567 2.29851 1.56899 1.93512 1.91905 1.84372 1.92259 1.93125 1.91063 1.93529 1.84506 1.92189 1.93002 1.91986 1.91043 2.32416 2.28684 1.67218 2.33623 2.40673 1.54022 2.39856 2.38283 1.50180 1.05034 -1.07998 -3.13992 -1.05156 3.13929 1.07737 0.93331 -1.14640 3.06553 -2.19843 2.00505 -0.06621 -0.93368 -3.06172 1.14662 2.19776 0.06971 -2.00513 -3.12700 0.00576 0.02548 -3.12494 -0.97007 1.15819 -3.00991 1.09845 -3.05648 -0.94139 -3.08340 -0.95514 1.15995 0.97428 3.01511 -1.15583 3.09230 -1.15004 0.96219 -1.09647 0.94437 3.05661 -0.00870 3.13414 3.13949 -0.00086 0.01136 -3.13492 -3.13609 0.00082 0.00200 -3.13955 -3.14079 0.00085 -0.00577 3.13577 3.14086 -0.00078 0.00001 0.00003 0.00003 -0.00010 -0.00014 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00018 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00006 0.00005 0.00004 0.00000 -0.00004 0.00003 0.00002 -0.00005 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 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 -0.00001 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 0.00001 0.00001 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 0.00010 0.00021 0.00011 -0.00002 -0.00017 0.00019 -0.00009 0.00009 -0.00009 -0.00010 0.00001 -0.00011 -0.00001 -0.00003 -0.00008 -0.00017 -0.00010 0.00003 -0.00004 -0.00003 -0.00029 0.00064 -0.00007 0.00008 -0.00002 -0.00016 0.00001 0.00008 -0.00008 0.00020 -0.00011 -0.00009 -0.00001 -0.00001 -0.00003 0.00008 -0.00002 -0.00002 0.00002 -0.00012 0.00009 0.00019 -0.00015 -0.00012 0.00012 -0.00016 0.00010 -0.00013 -0.00003 -0.00002 0.00008 0.00007 0.00003 -0.00005 -0.00012 0.00017 0.00001 0.00014 -0.00014 -0.00012 0.00024 -0.00012 -0.00017 -0.00035 -0.00033 -0.00018 -0.00019 -0.00019 -0.00034 -0.00063 -0.00052 0.00024 -0.00006 0.00005 -0.00015 -0.00024 -0.00020 -0.00074 -0.00082 -0.00079 -0.00112 -0.00094 -0.00048 -0.00030 0.00048 0.00050 0.00060 0.00070 0.00072 0.00082 0.00065 0.00067 0.00077 0.00042 0.00035 0.00049 0.00045 0.00039 0.00052 0.00047 0.00040 0.00054 0.00060 0.00021 0.00047 0.00007 -0.00016 -0.00018 -0.00004 -0.00006 -0.00036 -0.00046 0.00003 -0.00007 -0.00006 0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00005 -0.00009 -0.00005 -0.00013 0.00001 0.00002 -0.00002 0.00006 0.00001 -0.00003 0.00000 0.00002 -0.00015 -0.00016 0.00005 -0.00003 0.00004 0.00000 0.00004 0.00035 0.00000 -0.00012 0.00005 0.00006 -0.00006 -0.00009 0.00005 0.00009 0.00002 -0.00002 0.00007 0.00007 -0.00001 0.00010 -0.00015 -0.00008 -0.00002 -0.00008 0.00010 -0.00003 0.00005 -0.00005 0.00003 0.00004 -0.00004 -0.00005 0.00003 -0.00005 0.00011 0.00001 -0.00006 0.00008 -0.00016 0.00008 0.00016 -0.00012 -0.00004 0.00017 -0.00004 -0.00014 0.00005 0.00000 0.00005 0.00013 0.00000 0.00008 0.00025 0.00022 0.00027 0.00053 0.00050 0.00055 -0.00016 -0.00037 -0.00030 -0.00045 -0.00065 -0.00059 0.00028 0.00036 0.00059 0.00067 -0.00026 -0.00020 -0.00020 -0.00034 -0.00028 -0.00028 -0.00029 -0.00023 -0.00023 -0.00005 0.00004 0.00004 0.00014 0.00023 0.00024 0.00001 0.00009 0.00010 0.00013 0.00000 0.00007 -0.00006 -0.00008 0.00000 -0.00002 0.00006 -0.00031 -0.00006 -0.00018 0.00006 0.00027 0.00003 0.00019 -0.00006 0.00010 0.00019 0.00016 -0.00011 -0.00022 0.00006 -0.00009 0.00011 -0.00010 -0.00004 0.00002 -0.00014 -0.00001 -0.00001 -0.00023 -0.00032 -0.00005 0.00000 0.00000 -0.00003 -0.00026 0.00100 -0.00008 -0.00003 0.00007 -0.00005 -0.00005 -0.00001 -0.00004 0.00030 -0.00010 -0.00010 0.00005 0.00006 -0.00003 0.00018 -0.00016 -0.00010 0.00000 -0.00019 0.00019 0.00017 -0.00011 -0.00017 0.00016 -0.00012 0.00006 -0.00017 0.00000 -0.00008 0.00020 0.00008 -0.00003 0.00003 -0.00027 0.00025 0.00016 0.00002 -0.00018 0.00005 0.00021 -0.00026 -0.00011 -0.00035 -0.00027 -0.00005 -0.00019 -0.00012 -0.00008 -0.00041 -0.00026 0.00077 0.00045 0.00060 -0.00031 -0.00060 -0.00050 -0.00119 -0.00148 -0.00138 -0.00084 -0.00057 0.00010 0.00037 0.00022 0.00031 0.00040 0.00036 0.00044 0.00054 0.00036 0.00045 0.00054 0.00036 0.00038 0.00053 0.00059 0.00061 0.00076 0.00047 0.00049 0.00064 0.00074 0.00020 0.00054 0.00000 -0.00023 -0.00018 -0.00006 0.00000 -0.00067 -0.00052 -0.00015 0.00000 0.00021 0.00006 0.00015 0.00000 3.35840 2.78469 2.77842 2.35561 2.35059 2.81762 2.80993 2.53743 2.91260 2.09239 2.08402 2.91773 2.08230 2.09248 2.67934 2.89445 2.09928 2.08146 2.08202 2.09985 2.81307 2.96163 1.92431 1.99096 2.12241 2.16976 1.90948 1.89082 1.91056 1.90916 1.94184 1.90125 1.90846 1.91855 1.89326 1.93526 1.90853 1.89925 2.41567 2.29832 1.56918 1.93529 1.91895 1.84355 1.92275 1.93113 1.91068 1.93512 1.84506 1.92181 1.93021 1.91994 1.91041 2.32419 2.28657 1.67243 2.33639 2.40675 1.54003 2.39861 2.38303 1.50154 1.05023 -1.08033 -3.14019 -1.05161 3.13909 1.07724 0.93323 -1.14680 3.06528 -2.19766 2.00549 -0.06561 -0.93398 -3.06233 1.14613 2.19657 0.06823 -2.00651 -3.12784 0.00519 0.02559 -3.12457 -0.96985 1.15850 -3.00950 1.09881 -3.05603 -0.94085 -3.08303 -0.95469 1.16049 0.97464 3.01550 -1.15530 3.09290 -1.14943 0.96295 -1.09599 0.94486 3.05725 -0.00796 3.13434 3.14002 -0.00086 0.01113 -3.13510 -3.13614 0.00081 0.00133 -3.14007 -3.14095 0.00084 -0.00557 3.13583 3.14101 -0.00078 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000029 0.002838 0.000610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.095071e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 11 9 10 12 13 6 7 8 9 14 15 10 16 17 11 12 18 19 20 21 13 13 1.7771 1.4735 1.4702 1.2466 1.244 1.491 1.487 1.3427 1.5413 1.1073 1.1028 1.5441 1.1019 1.1073 1.418 1.5318 1.1109 1.1015 1.1018 1.1112 1.4887 1.5667 -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 = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 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 9 6 6 7 5 5 5 9 9 14 5 5 5 10 10 16 5 5 11 2 2 2 6 6 18 2 2 2 7 7 20 1 1 8 3 3 8 4 4 11 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 10 7 8 8 9 14 15 14 15 15 10 16 17 16 17 17 11 12 12 6 18 19 18 19 19 7 20 21 20 21 21 8 13 13 8 13 13 11 12 12 110.2594 114.0754 121.6008 124.3212 109.4078 108.3366 109.4689 109.3701 111.2649 108.9395 109.3436 109.9208 108.4777 110.8721 109.3602 108.8248 138.4075 131.6951 89.8963 110.8743 109.9536 105.6371 110.1561 110.6527 109.4709 110.8839 105.7142 110.1163 110.5819 109.9999 109.4598 133.1646 131.0263 95.8091 133.8559 137.8956 88.2478 137.4274 136.5259 86.0467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 10 10 10 9 9 9 7 7 7 8 8 8 6 6 6 8 8 8 6 6 7 7 5 5 5 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 12 12 5 5 11 11 1 1 8 8 3 3 8 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 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 11 11 11 11 12 12 12 9 9 9 10 10 10 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 18 19 7 20 21 9 14 15 9 14 15 10 16 17 10 16 17 11 12 11 12 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 21 1 13 1 13 3 13 3 13 4 12 4 12 4 11 4 60.1802 -61.8784 -179.904 -60.2498 179.8678 61.7285 53.4747 -65.6836 175.6422 -125.9609 114.8807 -3.7935 -53.4958 -175.4238 65.6966 125.9222 3.9942 -114.8854 -179.1638 0.3303 1.46 -179.0459 -55.581 66.3594 -172.4549 62.9365 -175.1232 -53.9375 -176.6656 -54.7253 66.4604 55.822 172.7533 -66.2243 177.176 -65.8927 55.1297 -62.8229 54.1084 175.1308 -0.4983 179.5728 179.8794 -0.0495 0.6511 -179.6174 -179.6847 0.0468 0.1145 -179.8828 -179.9542 0.0485 -0.3308 179.6665 179.958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 193.54349999999994 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-0.74436 -0.60509 -0.14027 -0.36142 -0.41515 -0.92747 0.24992 0.61665 0.25148 0.21680 -0.00684 0.03264 0.13096 -0.27428 0.38160 0.26030 -0.16483 0.14316 -0.40814 -0.18100 0.19115 0.08666 -0.39157 0.34784 -0.28136 0.19788 -1.01751 -0.34609 -0.39933 -0.05889 -0.41548 0.01909 -0.06538 -0.33787 0.49436 -0.03266 0.39489 -0.45905 -0.54261 0.02813 0.28136 0.22271 -0.79573 -0.13793 1.50119 -1.20710 0.42141 -0.38176 -0.03239 -0.53858 0.54252 -0.12533 0.33743 -2.29796 -0.22234 -0.33950 1.40322 0.37522 -0.20771 0.11618 0.37251 0.05655 -0.07729 0.04003 0.47053 -0.03245 -0.02984 -0.00386 -0.01760 -0.04637 -0.08088 -0.01232 0.04887 0.14027 0.08398 -0.08410 -0.01717 0.02784 0.04883 -0.00302 0.00807 -0.00355 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97518 1.00869 1.10238 0.90734 1.80323 1.78305 1.80099 0.22665 0.22839 0.22737 0.93662 0.67775 0.90158 0.91421 0.55991 0.91680 1.13231 0.85945 0.94353 0.88350 1.17164 1.13486 1.13916 0.38379 0.28476 0.28962 1.13249 0.85916 0.98268 0.82662 1.33828 1.08756 0.96712 0.40212 0.18467 0.32260 1.13248 0.85917 0.98217 0.82267 1.11197 1.30731 0.97708 0.19607 0.39275 0.32935 1.15896 0.83123 0.80998 0.65863 0.97009 1.10539 1.07486 0.03134 0.22432 0.24769 1.17426 0.81418 0.73594 0.62470 0.89039 0.92108 0.85321 0.09647 0.16699 0.11671 1.17426 0.81418 0.73684 0.60913 0.88674 0.86280 0.91554 0.09639 0.12014 0.17137 1.17430 0.81386 0.77702 0.21017 0.89984 0.94625 0.78879 -0.16629 -0.13662 0.19155 1.17432 0.81416 0.74710 0.58575 0.87055 0.82404 0.93031 0.11099 0.09053 0.16568 1.17433 0.81416 0.74664 0.59161 0.86564 0.92930 0.82806 0.10573 0.15943 0.09476 1.17450 0.81366 0.75213 0.77571 0.95170 0.80103 0.81510 0.15787 -0.01657 0.22912 1.17448 0.81373 0.79799 0.31140 0.94665 0.89307 0.71232 0.20763 0.10834 0.15956 1.17450 0.81377 0.79985 0.22101 0.90632 0.90765 0.73060 0.06758 0.09363 0.16412 0.51515 0.23915 0.51250 0.24250 0.51384 0.25484 0.51689 0.24461 0.51715 0.26551 0.51822 0.25224 0.51770 0.24589 0.51774 0.27694 4.6474 2.7393 -0.6218 5.4303 -104.8774 -84.8494 -75.2140 -6.0568 2.4823 5.0682 -16.5638 3.4642 13.0996 -6.0568 2.4823 5.0682 45.2988 -31.0158 9.5586 25.6404 -8.7204 0.5948 13.6152 -18.9592 -1.5532 4.8919 -2978.4549 -1004.5136 -254.2226 51.1262 10.4333 72.3529 22.4103 -23.5812 17.2807 -558.9956 -416.7616 -200.4203 34.3218 1.5047 37.5703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:6,7,9,10,11,8,13,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NCCC3CCC3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s1s8;s3s8;s4s11s12;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.919927 0.000000 5.107809 5.537818 0.000000 3.606082 7.473527 3.394391 0.000000 3.660357 2.871796 3.290310 4.743516 0.000000 5.133685 2.483020 3.244533 5.653727 1.490987 0.000000 3.612081 2.482754 4.764038 5.729810 1.486999 2.498617 0.000000 2.935404 4.141133 2.558644 3.401024 1.342691 2.474647 2.503090 0.000000 5.928399 1.473490 4.351557 6.734393 2.475084 1.541336 2.901392 3.563724 0.000000 4.721078 1.470195 5.541058 6.796905 2.473124 2.900139 1.544067 3.583392 2.415143 0.000000 1.777138 5.270117 3.330792 2.547862 2.580938 3.876826 3.254365 1.417969 4.871224 4.409492 0.000000 3.862612 5.239018 1.246594 2.613570 2.624041 3.145432 3.983199 1.531846 4.302155 4.928106 2.085502 0.000000 2.974544 6.245654 2.628034 1.243995 3.499680 4.446268 4.526571 2.157392 5.537503 5.600651 1.488750 1.566701 0.000000 5.626782 2.756899 3.880769 6.284328 2.118454 1.107269 2.784842 3.144879 2.175744 3.324190 4.480877 3.829305 5.091106 0.000000 5.471596 3.443780 2.369929 5.254424 2.129619 1.102806 3.437486 2.565233 2.196557 3.882265 3.954133 2.642229 4.139210 1.798580 0.000000 2.717944 3.439077 5.135433 5.403292 2.131182 3.441234 1.101908 2.621575 3.883613 2.193335 2.856586 4.147820 4.295264 3.787372 4.247965 0.000000 4.212567 2.756389 5.273028 6.357241 2.116831 2.786218 1.107297 3.169663 3.325227 2.178033 3.929857 4.574222 5.165868 2.614687 3.785841 1.796588 0.000000 5.852943 2.126627 4.231877 6.464912 2.782686 2.188583 3.314772 3.583897 1.110916 2.685626 4.772918 4.179449 5.334663 3.098401 2.511442 4.102695 4.010720 0.000000 6.988954 2.063813 4.853528 7.572838 3.434457 2.187811 3.882595 4.493767 1.101462 3.339050 5.855796 5.040698 6.400892 2.482426 2.588501 4.915651 4.114271 1.806404 0.000000 5.188511 2.062222 6.603244 7.666066 3.432063 3.882819 2.189545 4.519694 3.340786 1.101760 5.193848 5.936807 6.492668 4.115304 4.915881 2.580172 2.484903 3.668066 4.116323 0.000000 4.587257 2.126031 5.471764 6.527819 2.778106 3.311627 2.189199 3.600445 2.686093 1.111211 4.284257 4.833036 5.398042 4.008262 4.098478 2.507641 3.099215 2.475790 3.668115 1.806764 0.000000 1.0658310 0.4778496 0.3425182 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4451 LenP2D= 15249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.28D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.94359497184 -1048.17620963115 0.767385340689 -1048.84437109690 -0.668161465756 -1049.18509304438 -0.340721947472 -1049.18598869347 -0.000895649099 -1049.19873761048 -0.012748917005 -1049.20074696358 -0.002009353104 -1049.20086378495 -0.000116821369 -1049.20087600751 -0.000012222552 -1049.20087705538 -0.000001047870 -1049.20080244094 0.000074614433 -1049.20080287115 -0.000000430203 -1049.20080266491 0.000000206237 -1049.20080293088 -0.000000265974 -1049.20080294766 -0.000000016782 -1049.20080294921 -0.000000001551 -1049.20080294936 -0.000000000143 -1049.20080294938 -0.000000000017 -1049.20080294939 -0.000000000018 -1049.20080294939 0.000000000006 -1049.20080295 20 1.046712741383e+03 -4.243630547603e+03 1.261300174041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.82841394e+00 1.07770917e+00 -2.44621685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.001330816 0.007058967 -0.000759826 0.029189524 0.008768424 -0.006920024 0.023787458 -0.069969903 0.011366570 -0.072264793 -0.003122523 0.005768755 0.031993466 0.011470864 0.006217688 0.003194514 -0.014057183 0.004607373 0.000317650 0.013756079 -0.004537646 0.052715021 -0.018340359 -0.008985646 -0.001533079 -0.012551751 -0.010925088 -0.002031773 0.006947721 0.009031158 -0.036855719 0.049107838 0.005016616 -0.019999371 0.015000934 -0.012636668 -0.004670938 0.003281347 -0.000065452 0.002934191 0.005188506 -0.006568014 -0.006054914 -0.002483427 0.000586452 -0.006104588 -0.000257374 0.001973911 0.006235077 0.009038727 -0.002240299 -0.006342663 -0.006955022 0.005264086 0.005644742 0.000140454 -0.003393665 0.004595222 0.003998663 -0.000130705 -0.006079843 -0.006020983 0.007330423 0.072264793 0.018835897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.25356150075 -1049.25359094158 -0.000029440823 -1049.25358985554 0.000001086039 -1049.25359121678 -0.000001361246 -1049.25359125817 -0.000000041387 -1049.25359128870 -0.000000030533 -1049.25359129113 -0.000000002430 -1049.25359129141 -0.000000000273 -1049.25359129141 0.000000000000 -1049.25359129139 0.000000000016 -1049.25359129 10 1.045390581863e+03 -4.208495616847e+03 1.244509187986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181528. IVT= 91588 IEndB= 91588 NGot= 402653184 MDV= 331333517 LenX= 331333517 LenY= 331309360 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.746154 -18.793978 -18.793100 -18.766312 -14.090178 -10.021193 -10.004934 -10.004719 -9.996720 -9.977804 -9.974927 -9.974814 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-0.00855 0.04142 -0.17207 0.13871 0.03564 -0.30768 -1.16819 0.23244 -0.26225 0.05530 0.19452 -0.02906 -0.16682 0.12171 0.48356 -0.00818 0.46059 0.23944 0.08898 -0.16745 -0.41116 -0.39199 1.03103 -0.49042 -1.20501 0.75250 0.49808 -0.65193 -0.72216 0.33274 -0.53065 -0.91339 -0.16997 2.23066 -1.34774 0.30960 0.39671 0.06391 0.12118 0.24222 0.44812 0.11810 -0.00837 -0.12490 0.37107 -0.00337 0.00396 -0.03205 -0.01640 -0.03123 -0.07337 -0.04283 0.05079 0.14787 0.06817 -0.07109 0.00861 0.02658 0.03768 0.01711 0.00511 -0.00319 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74385 1.22399 0.97508 1.00919 1.09955 0.91330 1.80341 1.78666 1.79700 0.22679 0.22834 0.22778 0.93676 0.72085 0.84973 0.93365 0.64705 0.84670 1.13243 0.85933 0.95149 0.90157 1.12853 1.03269 1.23789 0.37459 0.22437 0.39462 1.13257 0.85909 0.98432 0.85189 1.30717 1.05342 0.99967 0.41357 0.23991 0.31502 1.13256 0.85911 0.98447 0.84408 1.05358 1.23669 1.07450 0.20286 0.39753 0.36528 1.15914 0.83114 0.82033 0.67919 0.96997 1.01145 1.10704 0.05302 0.14978 0.30703 1.17428 0.81417 0.73439 0.64310 0.88433 0.88079 0.88355 0.09153 0.15583 0.12745 1.17430 0.81416 0.73556 0.62997 0.88744 0.82506 0.93387 0.09836 0.10077 0.17728 1.17442 0.81409 0.77433 0.27272 0.86504 0.89478 0.80837 -0.09650 -0.02408 0.10457 1.17440 0.81419 0.74608 0.60502 0.86477 0.79480 0.92991 0.11746 0.08688 0.16505 1.17440 0.81419 0.74584 0.60457 0.85729 0.86886 0.86354 0.11290 0.13850 0.11499 1.17456 0.81383 0.74845 0.74211 0.90947 0.78790 0.82586 0.17246 0.03788 0.18868 1.17473 0.81375 0.79729 0.41119 0.88422 0.82141 0.73595 0.17334 0.10621 0.14997 1.17464 0.81389 0.79165 0.29889 0.87290 0.83618 0.76135 0.05621 0.10668 0.15558 0.51037 0.25025 0.50494 0.21640 0.50895 0.25070 0.50985 0.24639 0.51154 0.28137 0.51357 0.24931 0.51366 0.25040 0.51151 0.28342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N C C C C C C C C H H H H H H H H 0.030325 -0.237505 -0.156646 -0.150663 -0.088083 -0.389421 -0.376771 0.412254 -0.298551 -0.295090 -0.401182 -0.068068 0.132033 0.239378 0.278656 0.240350 0.243762 0.207085 0.237126 0.235942 0.205069 0.00000 2.40916679e+00 9.56807802e-01 9.11943653e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.1235 2.4320 0.2318 6.5928 -107.8209 -82.0488 -79.7891 -4.7958 0.4247 -1.1939 -17.9346 7.8374 10.0972 -4.7958 0.4247 -1.1939 58.5534 -25.9361 -32.7377 32.2247 -2.7866 -19.9752 15.1618 -10.5155 -0.5516 12.0468 -3096.1791 -918.1972 -401.9988 1.4164 102.2453 28.2715 -218.8485 68.9139 -213.8681 -541.1861 -469.6149 -219.7167 -52.8737 8.5636 12.1942 0 -1049.2535913 5.043E-9 7.448E-5 -13.3339609,5.8269354,7.5070255,-3.5655281,0.3157647,-0.8876539 C01 [X(C8H8Cl1N1O3)] 2.4091668 0.9568078 0.0911944 @ -0.000025102 0.000015978 -0.000006095 0.000043606 -0.000000204 -0.000009543 -0.000028914 0.000076217 0.000053254 0.000137486 0.000010111 -0.000017223 0.000034929 -0.000009933 -0.000002697 0.000047930 0.000002228 0.000007284 0.000004267 -0.000049446 0.000025246 -0.000200214 0.000033607 0.000021057 -0.000066730 -0.000018598 -0.000000663 -0.000048449 0.000051263 -0.000001536 0.000103206 -0.000135978 -0.000056152 0.000268422 -0.000133017 -0.000129085 -0.000286541 0.000137453 0.000135929 -0.000017145 -0.000005460 -0.000005114 0.000001097 -0.000005260 -0.000000346 0.000000213 0.000011758 -0.000017425 0.000004526 -0.000000169 -0.000002499 0.000013016 0.000006777 0.000002770 0.000001867 0.000009162 0.000001304 0.000003356 0.000000392 0.000007274 0.000009174 0.000003118 -0.000005738 193.54349999999994 AuxInfo=1/0/N:6,7,9,10,11,8,13,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NCCC3CCC3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s1s8;s3s8;s4s11s12;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000109900 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:6,7,9,10,11,8,13,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NCCC3CCC3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s1s8;s3s8;s4s11s12;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28510.inp" -scrdir="/scratch/" chk=000109900-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 000109900 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 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 3 0 0 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000281 0.000090 0.034378 0.013670 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.772769e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 869.3422623137 154 356 154 52 52 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 21 21 21 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 0 193.54349999999994 AuxInfo=1/0/N:6,7,9,10,11,8,13,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NCCC3CCC3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s1s8;s3s8;s4s11s12;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.919928 0.000000 5.107810 5.537818 0.000000 3.606081 7.473526 3.394390 0.000000 3.660358 2.871796 3.290310 4.743515 0.000000 5.133686 2.483020 3.244533 5.653726 1.490987 0.000000 3.612081 2.482755 4.764038 5.729809 1.486999 2.498617 0.000000 2.935405 4.141133 2.558644 3.401024 1.342691 2.474647 2.503089 0.000000 5.928400 1.473490 4.351558 6.734393 2.475083 1.541335 2.901392 3.563723 0.000000 4.721078 1.470194 5.541058 6.796905 2.473124 2.900139 1.544067 3.583392 2.415142 0.000000 1.777138 5.270118 3.330791 2.547861 2.580938 3.876826 3.254366 1.417969 4.871224 4.409493 0.000000 3.862612 5.239017 1.246594 2.613570 2.624041 3.145432 3.983198 1.531846 4.302155 4.928106 2.085502 0.000000 2.974545 6.245653 2.628034 1.243995 3.499680 4.446268 4.526570 2.157392 5.537502 5.600651 1.488749 1.566701 0.000000 5.626783 2.756899 3.880770 6.284327 2.118454 1.107270 2.784841 3.144879 2.175743 3.324190 4.480877 3.829305 5.091106 0.000000 5.471597 3.443780 2.369928 5.254423 2.129620 1.102807 3.437486 2.565233 2.196557 3.882265 3.954133 2.642228 4.139210 1.798581 0.000000 2.717944 3.439077 5.135433 5.403292 2.131182 3.441234 1.101908 2.621575 3.883613 2.193335 2.856587 4.147820 4.295264 3.787373 4.247966 0.000000 4.212567 2.756389 5.273028 6.357240 2.116831 2.786218 1.107297 3.169662 3.325226 2.178034 3.929857 4.574222 5.165867 2.614687 3.785841 1.796588 0.000000 5.852944 2.126627 4.231876 6.464911 2.782686 2.188582 3.314772 3.583897 1.110917 2.685625 4.772917 4.179448 5.334662 3.098400 2.511442 4.102695 4.010720 0.000000 6.988955 2.063813 4.853529 7.572838 3.434457 2.187811 3.882595 4.493767 1.101462 3.339049 5.855797 5.040698 6.400893 2.482426 2.588502 4.915651 4.114271 1.806404 0.000000 5.188511 2.062222 6.603244 7.666065 3.432063 3.882819 2.189545 4.519694 3.340785 1.101760 5.193849 5.936806 6.492668 4.115303 4.915881 2.580172 2.484903 3.668066 4.116322 0.000000 4.587257 2.126031 5.471764 6.527818 2.778106 3.311626 2.189199 3.600445 2.686093 1.111210 4.284257 4.833035 5.398042 4.008261 4.098478 2.507640 3.099214 2.475791 3.668115 1.806763 0.000000 C8H8ClNO3 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 0 193.54349999999994 AuxInfo=1/0/N:6,7,9,10,11,8,13,12,1,5,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,11.1,12.1/rA:21ClOO1O1NCCC3CCC3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;s2s6;s2s7;s1s8;s3s8;s4s11s12;s6;s6;s7;s7;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;; 1.0658309 0.4778496 0.3425181 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= 4851 NPrTT= 24606 LenC2= 4451 LenP2D= 15249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.28D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 150 150 150 150 150 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -1048.99000041662 -1047.98990066905 1.000099747569 -1048.72130586168 -0.731405192626 -1049.22664042677 -0.505334565088 -1049.23465629428 -0.008015867513 -1049.25028601325 -0.015629718967 -1049.25316460786 -0.002878594609 -1049.25363176568 -0.000467157825 -1049.25366709869 -0.000035333011 -1049.25366945876 -0.000002360067 -1049.25362272864 0.000046730118 -1049.25362281418 -0.000000085535 -1049.25362258650 0.000000227672 -1049.25362309807 -0.000000511563 -1049.25362314596 -0.000000047894 -1049.25362314770 -0.000000001741 -1049.25362314782 -0.000000000118 -1049.25362314786 -0.000000000038 -1049.25362314785 0.000000000007 -1049.25362314786 -0.000000000007 -1049.25362315 20 1.045390506386e+03 -4.208495778535e+03 1.244509386687e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096347. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 8.04D-15 1.52D-09 XBig12= 4.16D+02 1.65D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.04D-15 1.52D-09 XBig12= 2.37D+02 3.21D+00. 63 vectors produced by pass 2 Test12= 8.04D-15 1.52D-09 XBig12= 8.15D-01 1.81D-01. 63 vectors produced by pass 3 Test12= 8.04D-15 1.52D-09 XBig12= 2.12D-03 7.58D-03. 50 vectors produced by pass 4 Test12= 8.04D-15 1.52D-09 XBig12= 5.28D-07 7.21D-05. 12 vectors produced by pass 5 Test12= 8.04D-15 1.52D-09 XBig12= 7.20D-11 1.20D-06. 3 vectors produced by pass 6 Test12= 8.04D-15 1.52D-09 XBig12= 1.50D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.440 1.507 130.675 8.790 -0.890 62.647 322.097 12.738 293.745 34.853 -2.945 101.830 (Enter /mnt/data/applications/G09/g09/l716.exe) PT777.700S Tue Aug 1 22:21:32 2017 -100.74615 -18.79397 -18.79310 -18.76631 -14.09018 -10.02119 -10.00493 -10.00471 -9.99672 -9.97780 -9.97493 -9.97482 -9.96892 -9.22479 -7.05058 -7.03703 -7.03615 -0.98875 -0.97120 -0.96153 -0.92473 -0.84331 -0.79456 -0.74540 -0.70236 -0.63722 -0.60116 -0.56505 -0.54201 -0.50224 -0.47894 -0.46170 -0.45911 -0.44400 -0.44233 -0.43044 -0.42399 -0.40536 -0.39498 -0.37973 -0.37660 -0.36485 -0.35455 -0.34859 -0.33206 -0.31646 -0.30712 -0.29137 -0.26683 -0.24393 -0.21848 -0.20541 -0.11192 -0.08513 -0.03402 0.01310 0.05122 0.05704 0.05858 0.07452 0.08165 0.08499 0.10428 0.10944 0.12994 0.13439 0.13596 0.14684 0.15864 0.16344 0.16885 0.17353 0.18462 0.19602 0.20119 0.23479 0.25186 0.25507 0.26223 0.27604 0.28153 0.28560 0.31059 0.31607 0.32595 0.33395 0.34693 0.35283 0.36083 0.39930 0.40277 0.40886 0.41517 0.44461 0.44785 0.45433 0.47608 0.49144 0.52503 0.54059 0.58406 0.59986 0.62727 0.66291 0.67542 0.68979 0.71109 0.72892 0.74151 0.77219 0.81862 0.83441 0.83903 0.84649 0.85276 0.89614 0.90736 0.91403 0.92935 0.97757 0.98741 1.00090 1.01791 1.02673 1.07877 1.08266 1.11537 1.14330 1.16569 1.18052 1.19214 1.25827 1.40547 1.44731 1.63925 1.65581 1.66273 5.84512 5.86806 5.88508 8.83578 22.24420 22.43048 22.46539 22.48347 22.51229 22.56127 22.61449 22.68272 31.46771 41.48539 41.50552 41.52362 217.74716 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 Cl O O O N C C C C C C C C H H H H H H H H 0.030378 -0.237546 -0.156647 -0.150668 -0.088219 -0.389056 -0.376728 0.412218 -0.298744 -0.294920 -0.401332 -0.068057 0.132092 0.239291 0.278625 0.240331 0.243761 0.207142 0.237135 0.235907 0.205038 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C 0.030378 -0.237546 -0.156647 -0.150668 -0.088219 0.128859 0.107364 0.412218 0.145534 0.146024 -0.401332 -0.068057 0.132092 0.00000 2.30336542e+00 -1.15267121e+00 3.07504774e-01 1.56439681e+02 1.50747133e+00 1.30674876e+02 8.79004390e+00 -8.90317276e-01 6.26470646e+01 -13.5413 0.0011 0.0016 0.0022 4.9036 7.2907 44.9932 52.9686 90.5539 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 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