Gaussian 09 GINC-KIMIK2026 CBGUSER 000066180 EM64L-G09RevD.01 31-May-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 210.55516099999994 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28051.inp" -scrdir="/scratch/" chk=000066180.chk nprocshared=4 mem=7GB #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 000066180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 31 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 5 7 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 2.107 1.82 1.8343 1.3949 1.3949 1.388 1.3879 1.3949 1.0832 1.3949 1.087 1.3949 1.0874 1.3948 1.0829 1.3947 1.0861 1.3947 1.086 1.3949 1.0862 1.395 1.0862 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 4 5 7 7 6 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 100.2025 102.6981 102.2989 119.984 120.0236 119.9923 119.475 119.512 121.013 120.0045 123.3889 116.5922 119.4899 121.5976 118.9125 120.0003 121.2197 118.78 119.4872 124.3848 116.1106 120.0002 120.0499 119.9492 120.006 120.0038 119.9901 120.0001 120.0153 119.9846 120.0056 120.0584 119.935 120.0026 120.0026 119.9948 119.9982 119.9986 120.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 15 15 4 4 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 5 7 5 7 6 8 6 8 9 15 9 15 11 17 11 17 10 16 10 16 12 18 12 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 -75.5357 104.4664 29.9994 -149.9985 -166.4134 13.594 89.9975 -89.9951 -179.9887 1.4441 0.0093 -178.5579 179.9918 -0.0213 -0.0061 179.9808 -179.979 -0.0299 0.0135 179.9626 179.9896 1.565 -0.0029 -178.4275 -0.0064 -179.6896 178.6558 -1.0275 -0.0163 179.9604 -179.9667 0.01 0.0 179.9811 -179.9872 -0.0061 -0.005 -179.6399 178.5472 -1.0877 0.0002 -179.9198 179.6838 -0.2362 0.0086 179.9175 -179.9681 -0.0593 0.0029 179.923 -179.9781 -0.0581 0.0021 -179.9068 179.6374 -0.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5798 LenP2D= 18881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.75D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00403 0.01757 0.01762 0.02121 0.02153 0.02155 0.02157 0.02157 0.02157 0.02157 0.02158 0.02158 0.02160 0.02161 0.02171 0.02188 0.02195 0.02221 0.02254 0.08505 0.12274 0.15564 0.15939 0.15995 0.15999 0.15999 0.16000 0.16003 0.16024 0.16047 0.16081 0.16874 0.21981 0.21987 0.21995 0.22084 0.22334 0.23452 0.23852 0.24165 0.24757 0.27107 0.30128 0.35124 0.35167 0.35257 0.35264 0.35271 0.35274 0.35280 0.35509 0.35728 0.35972 0.42232 0.42408 0.42459 0.43233 0.45945 0.46333 0.46459 0.46539 0.46703 0.46911 0.47357 0.55352 RFO step: Lambda=-5.64322717D-08. 1 2 3 0.00304558 0.00000419 0.00000000 0.00000253 0.00000046 0.00000046 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 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 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 4.36195 3.55542 3.56745 2.67904 2.68527 2.68301 2.67417 2.66885 2.06950 2.67108 2.07346 2.66820 2.07263 2.67211 2.06948 2.67387 2.07040 2.67241 2.07027 2.67313 2.07003 2.67238 2.07060 2.07087 2.07062 1.71682 1.73933 1.76737 2.16994 2.02722 2.08580 2.01832 2.17637 2.08809 2.09551 2.09373 2.09393 2.09805 2.09937 2.08577 2.10013 2.09044 2.09261 2.09394 2.08819 2.10086 2.09849 2.08967 2.09503 2.09510 2.08887 2.09915 2.09294 2.09249 2.09776 2.10076 2.08666 2.09576 2.09349 2.09511 2.09458 2.09021 2.09563 2.09729 -1.54655 1.61857 0.22781 -2.89026 -2.84341 0.26723 1.68354 -1.48900 -3.11828 0.01768 -0.00095 3.13501 3.12448 -0.02005 0.00521 -3.13932 3.13514 -0.00312 0.02283 -3.11544 -3.12195 -0.00126 -0.01246 3.10823 -0.00347 3.13920 -3.13942 0.00325 -0.01684 3.13687 3.12145 -0.00802 -0.00505 3.13801 3.13948 -0.00064 -0.00387 3.13481 -3.12440 0.01427 0.00364 -3.14030 -3.13903 0.00021 0.00045 -3.12965 3.12984 -0.00025 0.00062 -3.13862 3.14074 0.00150 0.00992 3.14001 -3.12873 0.00135 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00007 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00016 -0.00003 -0.00007 -0.00001 -0.00004 -0.00005 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00003 -0.00004 0.00000 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00008 0.00004 -0.00004 -0.00006 0.00010 -0.00024 0.00014 0.00012 -0.00005 0.00001 0.00005 -0.00007 0.00001 0.00006 -0.00008 0.00006 0.00001 -0.00006 -0.00002 0.00008 0.00000 0.00003 -0.00002 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00005 0.00000 -0.00005 -0.00081 -0.00072 -0.00088 -0.00079 0.00322 0.00391 0.00322 0.00391 0.00012 0.00006 0.00002 -0.00004 -0.00003 -0.00016 0.00006 -0.00007 0.00064 0.00069 -0.00002 0.00004 -0.00062 -0.00078 0.00010 -0.00006 -0.00006 -0.00003 0.00001 0.00004 -0.00014 0.00005 -0.00019 0.00000 -0.00010 0.00000 0.00002 0.00012 -0.00002 -0.00017 0.00014 -0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00022 0.00007 0.00003 -0.00013 0.00007 0.00006 -0.00003 -0.00004 -0.00014 0.00001 0.00001 0.00017 -0.00010 -0.00018 -0.00006 0.00004 0.00000 0.00000 0.00013 0.00000 0.00004 0.00002 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00004 0.00014 -0.00007 -0.00007 0.00021 -0.00010 -0.00011 0.00004 0.00003 -0.00007 0.00007 -0.00005 -0.00002 0.00006 -0.00004 -0.00002 0.00006 0.00003 -0.00008 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00000 0.00002 0.00083 0.00079 0.00084 0.00080 0.00071 0.00058 0.00077 0.00064 -0.00011 -0.00011 -0.00007 -0.00007 0.00002 0.00018 -0.00002 0.00014 -0.00009 -0.00007 0.00004 0.00006 0.00008 -0.00006 -0.00005 -0.00019 0.00007 0.00006 0.00007 0.00005 0.00012 0.00001 0.00010 -0.00001 0.00011 0.00004 -0.00005 -0.00012 -0.00010 0.00011 0.00004 0.00024 0.00002 0.00000 0.00003 0.00002 -0.00027 -0.00003 -0.00016 0.00008 -0.00011 -0.00010 -0.00004 -0.00003 0.00026 0.00002 0.00005 -0.00018 -0.00002 -0.00002 -0.00008 -0.00003 -0.00001 -0.00004 0.00007 0.00000 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00005 -0.00006 0.00008 0.00010 -0.00013 0.00003 -0.00003 0.00004 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 0.00002 0.00007 -0.00004 0.00001 0.00393 0.00450 0.00399 0.00455 0.00001 -0.00005 -0.00005 -0.00011 -0.00001 0.00002 0.00004 0.00007 0.00056 0.00063 0.00002 0.00009 -0.00054 -0.00084 0.00005 -0.00025 0.00001 0.00003 0.00008 0.00009 -0.00002 0.00006 -0.00009 -0.00001 0.00001 0.00004 -0.00002 0.00001 -0.00012 -0.00007 0.00018 0.00023 0.00003 0.00003 0.00002 0.00001 -0.00005 0.00003 -0.00013 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 0.00012 0.00004 0.00007 -0.00001 4.36193 3.55540 3.56737 2.67901 2.68526 2.68297 2.67424 2.66886 2.06950 2.67110 2.07345 2.66821 2.07262 2.67207 2.06949 2.67387 2.07040 2.67238 2.07026 2.67312 2.07002 2.67242 2.07060 2.07086 2.07062 1.71677 1.73927 1.76746 2.17004 2.02708 2.08583 2.01829 2.17641 2.08809 2.09550 2.09377 2.09391 2.09805 2.09932 2.08581 2.10011 2.09046 2.09261 2.09393 2.08820 2.10086 2.09849 2.08968 2.09501 2.09509 2.08889 2.09914 2.09294 2.09248 2.09776 2.10075 2.08670 2.09574 2.09349 2.09510 2.09460 2.09024 2.09563 2.09726 -1.54653 1.61864 0.22777 -2.89025 -2.83948 0.27173 1.68752 -1.48445 -3.11827 0.01762 -0.00099 3.13490 3.12447 -0.02003 0.00525 -3.13925 3.13570 -0.00250 0.02285 -3.11535 -3.12249 -0.00209 -0.01241 3.10798 -0.00345 3.13923 -3.13934 0.00334 -0.01686 3.13693 3.12136 -0.00803 -0.00504 3.13804 3.13946 -0.00064 -0.00398 3.13474 -3.12422 0.01450 0.00367 -3.14028 -3.13901 0.00022 0.00040 -3.12962 3.12971 -0.00030 0.00058 -3.13866 3.14067 0.00143 0.01004 3.14004 -3.12867 0.00134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000014 0.009003 0.003045 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.988293e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 2 3 4 5 7 6 8 9 15 10 16 11 17 12 18 13 19 14 20 13 21 14 22 23 24 2.3082 1.8814 1.8878 1.4177 1.421 1.4198 1.4151 1.4123 1.0951 1.4135 1.0972 1.4119 1.0968 1.414 1.0951 1.415 1.0956 1.4142 1.0955 1.4146 1.0954 1.4142 1.0957 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 6 3 3 9 4 4 10 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 4 4 5 7 7 6 8 8 9 15 15 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 98.3666 99.6564 101.263 124.3282 116.151 119.5073 115.6411 124.6969 119.6386 120.0639 119.9619 119.9735 120.2094 120.2848 119.5056 120.3287 119.7731 119.8979 119.974 119.6447 120.3704 120.2344 119.7293 120.0363 120.0406 119.6834 120.2724 119.9168 119.8906 120.1925 120.3647 119.5567 120.0783 119.9479 120.0412 120.0108 119.7604 120.0707 120.1656 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 15 15 4 4 16 16 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 5 7 5 7 6 8 6 8 9 15 9 15 11 17 11 17 10 16 10 16 12 18 12 18 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 -88.6107 92.737 13.0527 -165.5997 -162.9153 15.3114 96.4597 -85.3137 -178.6642 1.0128 -0.0542 179.6228 179.0198 -1.1485 0.2986 -179.8698 179.6304 -0.179 1.3079 -178.5016 -178.8744 -0.0721 -0.7139 178.0885 -0.1986 179.8631 -179.8756 0.1861 -0.9651 179.7296 178.8459 -0.4595 -0.2894 179.7946 179.8791 -0.0368 -0.2216 179.6111 -179.0152 0.8175 0.2088 -179.926 -179.8531 0.0121 0.0256 -179.3156 179.3268 -0.0144 0.0353 -179.83 179.951 0.0858 0.5685 179.9091 -179.2633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.55516099999994 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24ClPC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.107045 0.000000 3.018399 1.820044 0.000000 3.082784 1.834326 2.845981 0.000000 3.586494 2.792145 1.394947 3.062220 0.000000 4.404139 2.792243 3.613976 1.387956 3.821602 0.000000 3.920377 2.792651 1.394901 4.108575 2.415985 4.688393 0.000000 3.121703 2.792692 3.614378 1.387879 3.418615 2.416119 4.990369 0.000000 4.782657 4.094547 2.416118 4.408459 1.394883 5.006698 2.789771 4.706316 0.000000 5.446043 4.094582 4.807261 2.403776 4.713317 1.394862 5.940935 2.789795 5.788257 0.000000 5.037836 4.094879 2.416049 5.190137 2.789673 5.695912 1.394908 5.946917 2.415916 6.825190 0.000000 4.473043 4.094819 4.807585 2.403643 4.393018 2.789682 6.182030 1.394823 5.530630 2.415879 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74384 1.22402 0.97407 1.01214 1.08037 0.93557 1.80140 1.79460 1.79232 0.22780 0.22827 0.22826 0.90155 0.81540 0.78768 0.98482 0.84766 0.80158 0.74253 1.22681 0.96044 1.02070 1.00230 1.02038 1.82888 1.82822 1.83111 0.16604 0.16617 0.16528 0.54774 0.53848 0.56903 0.15433 0.22297 0.57002 1.17433 0.81397 0.74015 0.55680 0.90475 0.86228 0.86674 0.02725 0.08925 0.17319 1.17432 0.81395 0.74089 0.55128 0.87565 0.84243 0.92039 0.07438 0.11665 0.04921 1.17437 0.81397 0.75930 0.49897 0.93702 0.83942 0.84865 0.13634 0.01853 0.12452 1.17435 0.81404 0.75556 0.51348 0.86534 0.83554 0.93233 0.09137 0.09998 0.21055 1.17439 0.81403 0.75803 0.52384 0.90023 0.85859 0.86276 -0.00561 0.18125 0.22534 1.17434 0.81401 0.75456 0.49656 0.86873 0.84591 0.92240 0.05874 0.19567 0.11687 1.17438 0.81409 0.75709 0.50963 0.90571 0.85862 0.86060 -0.01169 0.18562 0.19291 1.17439 0.81411 0.75726 0.50564 0.86318 0.83950 0.92075 0.08946 0.18441 0.07260 1.17438 0.81413 0.75759 0.49923 0.92491 0.84644 0.85370 0.14359 0.07677 0.12428 1.17439 0.81408 0.75676 0.51328 0.86488 0.82935 0.92792 0.10178 0.11718 0.14903 1.17440 0.81412 0.75938 0.51570 0.92220 0.85159 0.84439 0.10112 0.15031 0.09379 1.17439 0.81412 0.75724 0.51865 0.87833 0.83796 0.90624 0.17985 0.17450 -0.00719 0.52060 0.20974 0.51919 0.23039 0.51858 0.22610 0.51668 0.19871 0.52018 0.24195 0.51982 0.24270 0.51960 0.24181 0.52035 0.24138 0.52001 0.24119 0.52009 0.24300 -0.2468 -3.4127 -0.0592 3.4221 -82.6705 -102.3588 -90.7287 -1.6421 3.4152 -2.2109 9.2488 -10.4395 1.1907 -1.6421 3.4152 -2.2109 -20.5126 -112.5979 -2.3842 -0.1450 -60.8401 -4.1706 9.7640 -37.2341 -0.3918 15.6724 -2845.7616 -1285.1669 -551.5668 -21.4408 73.4063 14.8342 -35.7061 2.3966 -13.1560 -679.3544 -574.1873 -293.7831 -26.9126 -22.4511 -5.0305 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.55516099999994 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2;/rA:24Cl0P2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308243 0.000000 3.183024 1.881445 0.000000 3.217713 1.887813 2.913950 0.000000 3.944264 2.925410 1.417687 3.142555 0.000000 4.553361 2.810573 3.716120 1.419785 3.869637 0.000000 3.899533 2.813480 1.420986 4.231259 2.452238 4.915450 0.000000 3.303677 2.933897 3.711635 1.415109 3.578504 2.450609 5.099273 0.000000 5.093527 4.225783 2.451628 4.535147 1.412297 5.136221 2.825120 4.894093 0.000000 5.624995 4.151684 4.925225 2.456263 4.776024 1.413476 6.189820 2.830954 5.941459 0.000000 5.058447 4.151364 2.457451 5.348834 2.832272 5.966227 1.411948 6.094969 2.449785 7.129512 0.000000 4.669663 4.233978 4.924852 2.449776 4.549640 2.823742 6.339749 1.414020 5.741486 2.446456 7.242617 0.000000 5.565065 4.713254 2.834997 5.472623 2.451355 6.059076 2.446801 6.010810 1.414951 7.023431 1.414559 6.989007 0.000000 5.674769 4.719913 5.432370 2.835892 5.069297 2.449323 6.809431 2.453769 6.214545 1.414180 7.700761 1.414164 7.445250 0.000000 4.001898 3.085591 2.181724 2.635006 1.095133 3.361852 3.446121 2.776605 2.176996 4.033957 3.927398 3.568132 3.442812 4.123802 0.000000 4.966775 2.890232 3.765416 2.188817 4.147753 1.097228 4.731943 3.447465 5.323032 2.174739 5.793209 3.920827 6.044911 3.439986 3.895764 0.000000 3.917114 2.890452 2.184025 4.600555 3.445868 5.252702 1.096788 5.576464 3.921907 6.616029 2.177239 6.877083 3.440428 7.325780 4.352659 4.936865 0.000000 2.674800 3.090261 3.751862 2.175974 3.652166 3.441829 5.059908 1.095121 4.900987 3.925928 6.022757 2.182790 5.957274 3.447190 2.965511 4.351583 5.524441 0.000000 5.866072 5.099361 3.442659 5.087918 2.174763 5.614225 3.920728 5.239006 1.095611 6.197309 3.442869 5.869229 2.180455 6.316176 2.502745 5.908854 5.017514 5.263287 0.000000 6.627384 4.983650 5.709205 3.446419 5.566833 2.175267 6.880836 3.926463 6.634267 1.095538 7.772090 3.441748 7.664452 2.182231 4.889228 2.496401 7.274888 5.021390 6.854860 0.000000 5.809412 4.987671 3.448705 6.336124 3.927681 6.918400 2.176022 7.131238 3.443804 8.121693 1.095412 8.308485 2.181614 8.751789 5.022809 6.646808 2.504543 7.030889 4.349943 8.722320 0.000000 5.144061 5.107485 5.711191 3.439699 5.221236 3.919401 7.122117 2.174535 6.315886 3.440606 7.958623 1.095716 7.610936 2.180286 4.198371 5.016430 7.696004 2.508250 6.322828 4.349682 9.032546 0.000000 6.582913 5.808753 3.930852 6.522662 3.443527 7.061453 3.439907 7.004855 2.180710 7.956938 2.180031 7.914810 1.095856 8.351131 4.346703 7.034657 4.345605 6.932908 2.511966 8.552382 2.513557 8.485210 0.000000 6.703895 5.815186 6.477048 3.931615 6.011353 3.442393 7.854319 3.446394 7.066120 2.180227 8.688672 2.181231 8.343584 1.095728 5.021564 4.343882 8.399099 4.352687 7.045875 2.515488 9.747401 2.513924 9.197513 0.000000 0.7999412 0.3711150 0.3037871 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= 172 172 172 172 172 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6328 NPrTT= 31198 LenC2= 5741 LenP2D= 18613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1263.51597209675 -1263.54924219543 -0.033270098677 -1263.74937580340 -0.200133607971 -1263.75964657359 -0.010270770192 -1263.76600420843 -0.006357634843 -1263.76672960178 -0.000725393352 -1263.76680895035 -0.000079348570 -1263.76682601016 -0.000017059803 -1263.76675929040 0.000066719758 -1263.76675870829 0.000000582110 -1263.76675964289 -0.000000934607 -1263.76675978471 -0.000000141812 -1263.76675980525 -0.000000020542 -1263.76675980562 -0.000000000376 -1263.76675980579 -0.000000000167 -1263.76675980578 0.000000000014 -1263.76675981 16 1.259990413443e+03 -5.002609389078e+03 1.466837328278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.71139047e-02 -1.34266461e+00 -2.32931046e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 15 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001204606 0.033339005 0.039466012 -0.000459596 -0.000928073 -0.065935347 0.007551724 -0.003887392 0.006544471 -0.015240529 0.012889115 0.011302463 -0.002063068 -0.010479727 0.012518883 0.000748227 -0.005521879 -0.015464949 -0.005371588 0.007207623 -0.010262964 0.012003152 -0.004715088 0.017813963 0.000704843 -0.006749288 0.007232794 0.004412431 -0.007570236 -0.007720403 -0.010308130 0.000114263 -0.004819167 0.007038788 -0.001673647 0.007609370 -0.010302934 -0.007581977 0.002447241 0.011228056 -0.007552271 0.003479645 0.009663074 0.002660839 -0.000470755 -0.004027073 0.001681214 -0.005364222 0.002088107 0.005040413 -0.004119199 -0.007139906 0.008448337 0.000286665 0.001038655 -0.004344623 0.004835430 0.002191110 -0.003759229 -0.004864176 -0.005449200 0.000730387 -0.003204622 0.002584171 0.000497218 0.006011337 -0.005256720 -0.004076174 0.001547480 0.005571011 -0.003768810 0.001130052 0.065935347 0.011955127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1263.78734624606 -1263.78773306487 -0.000386818809 -1263.78771852564 0.000014539227 -1263.78773765957 -0.000019133927 -1263.78773790874 -0.000000249178 -1263.78785676083 -0.000118852086 -1263.78785697758 -0.000000216753 -1263.78785691803 0.000000059551 -1263.78785699232 -0.000000074284 -1263.78785699416 -0.000000001840 -1263.78785699427 -0.000000000112 -1263.78785699433 -0.000000000062 -1263.78785699431 0.000000000015 -1263.78785699 13 1.258903495343e+03 -4.944751327492e+03 1.438618422687e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 939524096 MDV= 818096783 LenX= 818096783 LenY= 818065366 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 0.74385 1.22401 0.97417 1.01276 1.07942 0.93923 1.80133 1.79266 1.79276 0.22847 0.22919 0.22919 0.89328 0.78034 0.78134 1.01644 0.85797 0.85584 0.74263 1.22666 0.96265 1.01957 1.01935 1.03706 1.82770 1.82475 1.83001 0.16649 0.16785 0.16644 0.53055 0.48111 0.54196 0.16185 0.22131 0.58518 1.17444 0.81401 0.73989 0.59933 0.89117 0.85270 0.83558 0.03839 0.09840 0.17175 1.17442 0.81400 0.73931 0.59235 0.85708 0.82453 0.90331 0.10061 0.15734 0.05279 1.17442 0.81403 0.75848 0.53935 0.94539 0.84187 0.81173 0.12002 0.03069 0.13059 1.17442 0.81408 0.75635 0.52592 0.85661 0.82403 0.92099 0.07596 0.10762 0.20306 1.17443 0.81407 0.75857 0.53479 0.90090 0.86219 0.83303 -0.04402 0.18971 0.22335 1.17441 0.81405 0.75604 0.53196 0.85974 0.83992 0.90360 0.04578 0.18799 0.11418 1.17442 0.81413 0.75670 0.52381 0.90541 0.86413 0.83336 -0.03067 0.18790 0.20591 1.17443 0.81415 0.75685 0.52029 0.85788 0.83290 0.90990 0.09375 0.18959 0.06573 1.17442 0.81416 0.75742 0.51521 0.92969 0.84721 0.82561 0.13247 0.07320 0.14283 1.17443 0.81413 0.75662 0.52491 0.85942 0.82205 0.91911 0.09640 0.11751 0.14718 1.17445 0.81416 0.75934 0.53147 0.92588 0.85181 0.81609 0.08738 0.12731 0.13176 1.17443 0.81416 0.75705 0.53570 0.87582 0.82817 0.89450 0.17530 0.16976 0.00196 0.51337 0.22834 0.51522 0.24318 0.51464 0.24028 0.51001 0.21745 0.51517 0.25155 0.51518 0.25241 0.51503 0.25064 0.51512 0.25104 0.51522 0.25074 0.51528 0.25206 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 Cl P C C C C C C C C C C C C H H H H H H H H H H -0.232238 0.486893 -0.215661 -0.215743 -0.166582 -0.259034 -0.247024 -0.227664 -0.235094 -0.215465 -0.212225 -0.231745 -0.219645 -0.226855 0.258282 0.241604 0.245088 0.272539 0.233275 0.232410 0.234332 0.233844 0.234041 0.232666 0.00000 -7.50804527e-02 -1.52709746e+00 -1.38556495e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1908 -3.8815 -0.3522 3.9021 -80.4002 -104.0375 -91.6409 -2.1883 3.0591 -3.0876 11.6260 -12.0113 0.3853 -2.1883 3.0591 -3.0876 -22.9695 -121.8569 8.5748 -0.1125 -60.3486 4.2223 13.7841 -35.1836 2.8921 18.3758 -2982.0375 -1399.9340 -540.6784 -36.7806 67.0479 25.2840 -14.5995 0.2346 17.3071 -731.2611 -614.5403 -300.1758 -25.2371 -23.6767 -2.8721 0 -1263.787857 4.983E-9 1.119E-5 8.6436445,-8.9300726,0.2864281,-1.6269707,2.2743506,-2.2955231 C01 [X(C12H10Cl1P1)] -0.0750805 -1.5270975 -0.1385565 @ -0.000012410 0.000009129 -0.000018254 -0.000035981 0.000001848 0.000007695 0.000037596 0.000003412 0.000002416 -0.000009691 0.000006212 -0.000044894 -0.000015474 0.000006793 0.000005892 0.000007381 0.000000551 0.000015832 0.000001503 -0.000001290 -0.000008244 0.000010903 -0.000024514 0.000030496 0.000011588 -0.000000274 0.000002508 -0.000006299 -0.000009383 0.000007505 -0.000007292 -0.000002213 0.000005033 -0.000003387 0.000006681 -0.000002975 -0.000007186 0.000001498 -0.000004185 0.000002021 -0.000004184 -0.000005882 0.000012814 0.000008221 0.000002636 0.000001971 -0.000002517 -0.000006397 0.000001325 -0.000001555 -0.000007641 0.000006817 -0.000003351 0.000007450 0.000000128 0.000002826 0.000004639 0.000000881 -0.000001961 -0.000000046 0.000000508 0.000000189 -0.000003610 0.000001070 0.000003117 0.000002863 -0.000000934 0.000000430 0.000004180 0.000002147 0.000000335 0.000002985 210.55516099999994 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2;/rA:24Cl0P2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000066180 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10ClP)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.55516099999994 0 1 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2;/rA:24Cl0P2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14740.inp" -scrdir="/scratch/" chk=000066180-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000066180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 31 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000091 0.000024 0.028967 0.011186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.247072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.4415131741 176 400 176 57 57 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 24 24 24 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 0 210.55516099999994 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2;/rA:24Cl0P2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308244 0.000000 3.183025 1.881445 0.000000 3.217714 1.887813 2.913950 0.000000 3.944265 2.925410 1.417687 3.142556 0.000000 4.553362 2.810574 3.716121 1.419785 3.869638 0.000000 3.899534 2.813480 1.420986 4.231258 2.452238 4.915451 0.000000 3.303677 2.933896 3.711635 1.415108 3.578504 2.450609 5.099272 0.000000 5.093527 4.225783 2.451628 4.535147 1.412297 5.136222 2.825120 4.894093 0.000000 5.624995 4.151683 4.925225 2.456263 4.776024 1.413476 6.189820 2.830954 5.941459 0.000000 5.058448 4.151364 2.457451 5.348834 2.832272 5.966228 1.411948 6.094969 2.449786 7.129513 0.000000 4.669663 4.233978 4.924852 2.449776 4.549640 2.823742 6.339749 1.414021 5.741486 2.446456 7.242617 0.000000 5.565065 4.713254 2.834998 5.472624 2.451355 6.059077 2.446801 6.010810 1.414952 7.023432 1.414560 6.989007 0.000000 5.674769 4.719912 5.432370 2.835891 5.069297 2.449323 6.809430 2.453769 6.214545 1.414180 7.700761 1.414164 7.445250 0.000000 4.001898 3.085591 2.181725 2.635005 1.095134 3.361852 3.446121 2.776604 2.176997 4.033958 3.927399 3.568132 3.442813 4.123801 0.000000 4.966775 2.890232 3.765416 2.188817 4.147753 1.097228 4.731943 3.447465 5.323032 2.174739 5.793210 3.920827 6.044912 3.439986 3.895765 0.000000 3.917114 2.890452 2.184025 4.600555 3.445867 5.252702 1.096788 5.576464 3.921907 6.616029 2.177239 6.877083 3.440428 7.325780 4.352659 4.936865 0.000000 2.674799 3.090261 3.751862 2.175975 3.652166 3.441829 5.059908 1.095121 4.900986 3.925928 6.022758 2.182791 5.957274 3.447191 2.965510 4.351583 5.524441 0.000000 5.866073 5.099361 3.442659 5.087918 2.174764 5.614226 3.920728 5.239006 1.095611 6.197310 3.442870 5.869230 2.180456 6.316176 2.502746 5.908855 5.017514 5.263287 0.000000 6.627384 4.983650 5.709205 3.446418 5.566833 2.175267 6.880835 3.926463 6.634267 1.095537 7.772090 3.441748 7.664453 2.182232 4.889228 2.496401 7.274888 5.021390 6.854860 0.000000 5.809413 4.987671 3.448704 6.336124 3.927681 6.918401 2.176022 7.131237 3.443804 8.121693 1.095411 8.308485 2.181614 8.751789 5.022809 6.646808 2.504543 7.030889 4.349943 8.722320 0.000000 5.144061 5.107485 5.711191 3.439700 5.221237 3.919401 7.122117 2.174536 6.315886 3.440607 7.958623 1.095717 7.610936 2.180286 4.198371 5.016430 7.696005 2.508251 6.322827 4.349683 9.032546 0.000000 6.582914 5.808754 3.930852 6.522662 3.443527 7.061454 3.439907 7.004855 2.180711 7.956938 2.180031 7.914811 1.095856 8.351131 4.346704 7.034658 4.345605 6.932908 2.511967 8.552382 2.513557 8.485210 0.000000 6.703894 5.815186 6.477048 3.931614 6.011353 3.442393 7.854319 3.446394 7.066120 2.180227 8.688672 2.181231 8.343584 1.095727 5.021563 4.343881 8.399099 4.352687 7.045875 2.515488 9.747401 2.513924 9.197513 0.000000 C12H10ClP 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 0 210.55516099999994 AuxInfo=1/0/N:13,14,9,11,10,12,5,7,6,8,3,4,2;1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2;/rA:24Cl0P2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s2;s2;s3;s4;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7999411 0.3711149 0.3037871 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= 6328 NPrTT= 31198 LenC2= 5741 LenP2D= 18613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.12D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1263.55626454759 -1263.48826187915 0.068002668447 -1263.73329601108 -0.245034131933 -1263.77172226595 -0.038426254865 -1263.78461620676 -0.012893940815 -1263.78719951633 -0.002583309567 -1263.78755893496 -0.000359418631 -1263.78765806053 -0.000099125569 -1263.78766447676 -0.000006416231 -1263.78784979662 -0.000185319858 -1263.78784931791 0.000000478706 -1263.78785008783 -0.000000769916 -1263.78785017614 -0.000000088309 -1263.78785020358 -0.000000027443 -1263.78785020455 -0.000000000970 -1263.78785020462 -0.000000000071 -1263.78785020465 -0.000000000034 -1263.78785020 17 1.258903545781e+03 -4.944751393067e+03 1.438618483908e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093486. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.04D-15 1.33D-09 XBig12= 3.90D+02 6.65D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.04D-15 1.33D-09 XBig12= 6.30D+01 1.11D+00. 72 vectors produced by pass 2 Test12= 9.04D-15 1.33D-09 XBig12= 8.65D-01 1.57D-01. 72 vectors produced by pass 3 Test12= 9.04D-15 1.33D-09 XBig12= 5.33D-04 2.29D-03. 58 vectors produced by pass 4 Test12= 9.04D-15 1.33D-09 XBig12= 4.43D-08 2.61D-05. 9 vectors produced by pass 5 Test12= 9.04D-15 1.33D-09 XBig12= 6.75D-12 2.93D-07. 3 vectors produced by pass 6 Test12= 9.04D-15 1.33D-09 XBig12= 1.78D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 358 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.497 5.685 144.570 11.495 1.304 126.173 351.882 17.971 299.396 37.273 -7.398 278.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1093.400S 2017-05-31T00:51:31.000+02:00 -100.67308 -76.39290 -9.93080 -9.93064 -9.92391 -9.92385 -9.92291 -9.92135 -9.92070 -9.92034 -9.92009 -9.91961 -9.91856 -9.91774 -9.15130 -6.97611 -6.96432 -6.96378 -6.36752 -4.58775 -4.58298 -4.57731 -0.79279 -0.78676 -0.72874 -0.69538 -0.68942 -0.68694 -0.68422 -0.59498 -0.55988 -0.55680 -0.54943 -0.51786 -0.47662 -0.45953 -0.41903 -0.41477 -0.41297 -0.40736 -0.38772 -0.38559 -0.37734 -0.35990 -0.34173 -0.33597 -0.31981 -0.31574 -0.31194 -0.30223 -0.27381 -0.25423 -0.24672 -0.24034 -0.23743 -0.23662 -0.21758 -0.10512 -0.05763 -0.05440 -0.04680 -0.03670 0.01629 0.04697 0.08312 0.08725 0.10604 0.11287 0.12206 0.12386 0.13149 0.13171 0.13989 0.14609 0.15193 0.15949 0.19704 0.19939 0.20941 0.22503 0.24603 0.25015 0.25721 0.26394 0.26595 0.27993 0.29069 0.30275 0.31203 0.31390 0.32628 0.33186 0.33373 0.34494 0.35539 0.35656 0.35979 0.36420 0.37228 0.37754 0.38738 0.39479 0.40364 0.40816 0.41493 0.41688 0.42179 0.42626 0.43989 0.45232 0.45728 0.47982 0.48614 0.49978 0.53736 0.54931 0.58246 0.58363 0.58845 0.60353 0.60703 0.61219 0.63936 0.65203 0.67252 0.69663 0.71051 0.72430 0.73201 0.74144 0.75179 0.82042 0.85606 0.87958 0.89846 0.90968 0.91133 0.92918 0.95137 0.97965 0.99588 1.01337 1.02560 1.04027 1.11015 1.11389 1.16082 1.17209 1.24593 1.26578 1.29835 1.32004 1.47088 1.48148 4.68767 4.71383 4.79156 5.90775 5.92423 5.95034 6.45456 8.63390 22.28636 22.30454 22.52548 22.53246 22.53902 22.54793 22.63070 22.63430 22.65321 22.65866 22.76215 22.76252 166.85332 217.49732 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 Cl P C C C C C C C C C C C C H H H H H H H H H H -0.232252 0.486967 -0.215687 -0.215761 -0.166609 -0.259033 -0.247010 -0.227668 -0.235089 -0.215464 -0.212229 -0.231743 -0.219639 -0.226859 0.258291 0.241604 0.245082 0.272539 0.233273 0.232407 0.234333 0.233843 0.234037 0.232667 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 P C C C C C C C C C C C C -0.232252 0.486967 -0.215687 -0.215761 0.091682 -0.017429 -0.001928 0.044871 -0.001816 0.016943 0.022104 0.002100 0.014398 0.005809 0.00000 4.28342531e-02 -1.53058272e+00 1.11069487e-01 2.06497282e+02 5.68451566e+00 1.44570375e+02 1.14949356e+01 1.30380850e+00 1.26172506e+02 -3.7949 -0.0017 -0.0017 -0.0012 6.6459 11.4675 15.9336 34.2086 57.9198 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 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 12.7193 34.0147 57.9027 85.2609 129.0871 193.4605 203.8537 245.0588 252.1305 388.4218 391.7784 397.8971 407.3747 422.1146 486.2983 504.0023 611.2157 612.3754 671.8846 679.1647 697.3503 700.9982 756.1625 758.9402 856.2508 859.6707 929.1374 936.2066 981.4856 984.4364 985.2285 986.9917 1001.5045 1004.1923 1017.5551 1019.0850 1073.1106 1078.1805 1080.3413 1082.9583 1174.4036 1174.5177 1192.1554 1193.8080 1306.8690 1309.7649 1372.5454 1377.0358 1420.7880 1424.0051 1463.2823 1464.3023 1580.5664 1582.0867 1591.2828 1592.5394 3118.1636 3124.4213 3130.0181 3131.1099 3141.9268 3143.1068 3153.1108 3154.5577 3166.3373 3167.1612 4.1563 3.8395 5.6108 8.5794 9.1295 4.7859 4.9275 5.0153 7.5888 7.4753 3.0941 2.9710 8.5609 9.5935 3.9449 4.0227 6.4619 6.4652 6.7444 6.8437 1.9601 2.0561 1.5971 1.6233 1.2461 1.2446 1.3606 1.3640 1.3866 5.9299 1.5839 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