Gaussian 09 GINC-KIMIK2124 CBGUSER 000030205 EM64L-G09RevD.01 1-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 258.9992999999999 0 1 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14550.inp" -scrdir="/scratch/" chk=000030205.chk nprocshared=8 mem=31GB #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 000030205 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 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 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 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 15 15 15 16 16 16 12 13 8 15 9 16 11 17 14 24 14 11 13 11 12 12 13 14 18 19 20 21 22 23 1.7336 1.7335 1.3647 1.4251 1.3647 1.4251 1.3638 0.9725 1.3581 0.981 1.2304 1.3948 1.395 1.3949 1.3949 1.3948 1.3949 1.4628 1.0942 1.0935 1.0945 1.0945 1.0944 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 11 14 3 3 11 4 4 11 12 12 13 5 5 8 1 1 9 2 2 8 6 6 7 3 3 3 18 18 19 4 4 4 21 21 22 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 17 24 11 13 13 11 12 12 13 14 14 8 9 9 9 10 10 8 10 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 116.9423 116.9457 108.6788 111.8925 119.1536 120.8507 119.9957 119.1104 120.8926 119.9969 120.001 120.0161 119.9828 119.9799 120.0147 120.0054 119.2981 120.6998 120.0021 119.3024 120.6987 119.9989 122.7483 112.1464 125.1052 111.1606 108.1914 110.6073 108.5291 109.7646 108.5107 110.3176 111.3129 108.2254 109.8187 108.53 108.5614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 8 8 8 16 16 9 9 9 17 17 24 24 3 3 13 13 3 3 11 11 4 4 12 12 4 4 11 11 13 13 14 14 12 12 14 14 12 12 13 13 3 3 3 3 3 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 8 8 15 15 15 9 9 16 16 16 11 11 14 14 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 13 18 19 20 11 12 21 22 23 8 9 7 10 5 9 5 9 2 10 2 10 5 8 5 8 1 10 1 10 1 9 1 9 2 8 2 8 6 7 6 7 -89.9885 89.9397 -58.2957 -177.3667 63.909 -89.9942 89.9363 67.0726 -55.1043 -174.3267 -3.6793 176.3292 -0.0174 -179.9667 -0.0524 179.9391 -179.9812 0.0103 0.0227 -179.9378 179.9503 -0.0103 -0.0735 179.935 179.9953 0.0038 0.0373 -179.9479 179.9672 -0.0179 -179.967 0.0179 -0.046 179.939 -179.9638 -0.0038 0.1151 -179.9249 90.0192 -89.9287 -90.0597 89.9924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 144 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= 7260 NPrTT= 36404 LenC2= 6429 LenP2D= 20828. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.19D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 37 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00212 0.00553 0.00646 0.00937 0.01878 0.02025 0.02059 0.02164 0.02191 0.02246 0.02296 0.02398 0.02616 0.02867 0.03463 0.05962 0.10019 0.10173 0.10581 0.10804 0.12535 0.15490 0.15895 0.15966 0.16061 0.16077 0.16198 0.16431 0.19586 0.21291 0.23101 0.24296 0.24470 0.24669 0.24926 0.25075 0.25161 0.25344 0.27280 0.29033 0.31271 0.31754 0.32935 0.34038 0.34237 0.34334 0.34417 0.34451 0.35262 0.37052 0.38228 0.41639 0.43553 0.44599 0.46518 0.48392 0.49904 0.50456 0.51477 0.51557 0.52159 0.53037 0.53282 0.59131 0.92360 RFO step: Lambda=-8.40561266D-09. 1 2 0.00088573 0.00000084 0.00000083 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.41459 3.43291 2.67101 2.81401 2.62562 2.80393 2.63433 1.88973 2.64041 1.88354 2.35620 2.68571 2.65628 2.68509 2.68217 2.67539 2.67281 2.84356 2.08227 2.07858 2.08928 2.08044 2.08949 2.07794 2.02977 2.06480 1.86007 1.90558 1.98990 2.19940 2.09219 2.16459 2.06598 2.04912 2.06352 2.10589 2.11264 2.06906 2.10324 2.11066 2.05363 2.08809 2.14134 2.07744 2.09520 2.10896 2.14385 1.93638 2.20295 1.92726 1.83165 1.92530 1.92166 1.92550 1.93063 1.93597 1.92078 1.81988 1.92637 1.93781 1.92058 -2.02446 1.18001 -1.16457 3.04830 0.96838 -0.87921 2.35456 1.12458 -1.01228 -3.07154 -0.09396 3.07024 -0.03740 3.10867 0.05946 -3.10484 -3.14078 -0.02189 0.03189 3.11313 -3.04345 0.03778 0.06323 -3.05521 3.11347 -0.00497 -0.05191 3.07249 -3.10746 0.01693 3.12225 -0.00182 -0.06996 3.08915 3.05467 -0.02595 -0.03610 -3.11672 1.97768 -1.15926 -1.21597 1.93028 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 0.00004 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00006 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00004 -0.00008 0.00002 0.00009 -0.00011 0.00003 0.00011 0.00015 -0.00002 -0.00002 -0.00004 -0.00045 -0.00044 -0.00194 -0.00203 -0.00204 0.00003 -0.00003 0.00002 -0.00008 -0.00007 -0.00001 -0.00010 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00011 0.00005 0.00011 0.00005 -0.00006 -0.00004 -0.00006 -0.00004 0.00005 0.00002 0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00003 -0.00093 -0.00104 -0.00092 -0.00103 -0.00001 -0.00003 0.00001 0.00005 0.00003 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00004 0.00005 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00005 0.00001 0.00003 0.00002 0.00001 0.00000 0.00002 0.00001 -0.00007 0.00002 -0.00005 -0.00003 0.00097 0.00097 0.00098 -0.00004 -0.00003 0.00009 0.00007 0.00003 0.00007 0.00011 0.00010 0.00005 0.00006 0.00002 0.00004 0.00000 0.00005 0.00005 0.00008 0.00007 -0.00012 -0.00008 -0.00013 -0.00009 0.00010 0.00011 0.00011 0.00011 -0.00005 -0.00005 0.00000 -0.00001 -0.00005 -0.00004 -0.00010 -0.00009 0.00001 -0.00005 0.00005 0.00000 -0.00002 -0.00007 0.00002 0.00009 0.00005 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00004 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00005 -0.00003 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00004 0.00002 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00001 -0.00007 0.00006 0.00000 -0.00002 -0.00005 0.00002 0.00002 0.00004 0.00006 -0.00008 0.00004 0.00010 -0.00018 0.00006 0.00006 0.00012 0.00096 0.00095 0.00094 -0.00048 -0.00047 -0.00184 -0.00195 -0.00200 0.00009 0.00008 0.00012 -0.00003 -0.00001 0.00001 -0.00006 -0.00005 0.00000 0.00004 0.00007 0.00010 -0.00001 -0.00003 -0.00003 -0.00004 0.00004 0.00007 0.00005 0.00008 0.00000 -0.00003 0.00005 0.00002 -0.00003 -0.00006 -0.00008 -0.00012 -0.00093 -0.00109 -0.00087 -0.00103 3.41457 3.43284 2.67102 2.81410 2.62567 2.80394 2.63436 1.88972 2.64044 1.88354 2.35619 2.68572 2.65629 2.68507 2.68218 2.67537 2.67285 2.84358 2.08227 2.07857 2.08927 2.08047 2.08946 2.07794 2.02972 2.06476 1.86007 1.90558 1.98989 2.19939 2.09221 2.16458 2.06599 2.04912 2.06356 2.10591 2.11259 2.06904 2.10326 2.11066 2.05362 2.08811 2.14133 2.07747 2.09523 2.10891 2.14386 1.93631 2.20301 1.92725 1.83163 1.92525 1.92168 1.92552 1.93067 1.93603 1.92070 1.81992 1.92647 1.93763 1.92064 -2.02440 1.18013 -1.16361 3.04925 0.96932 -0.87969 2.35409 1.12274 -1.01423 -3.07354 -0.09387 3.07032 -0.03727 3.10863 0.05946 -3.10483 -3.14084 -0.02195 0.03190 3.11317 -3.04339 0.03788 0.06322 -3.05524 3.11345 -0.00501 -0.05187 3.07255 -3.10741 0.01701 3.12225 -0.00185 -0.06991 3.08918 3.05464 -0.02602 -0.03618 -3.11684 1.97676 -1.16034 -1.21684 1.92925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.004252 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.081277e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 15 15 15 16 16 16 12 13 8 15 9 16 11 17 14 24 14 11 13 11 12 12 13 14 18 19 20 21 22 23 1.8069 1.8166 1.4134 1.4891 1.3894 1.4838 1.394 1.0 1.3972 0.9967 1.2468 1.4212 1.4056 1.4209 1.4193 1.4158 1.4144 1.5047 1.1019 1.0999 1.1056 1.1009 1.1057 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 11 14 3 3 11 4 4 11 12 12 13 5 5 8 1 1 9 2 2 8 6 6 7 3 3 3 18 18 19 4 4 4 21 21 22 3 4 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 15 16 17 24 11 13 13 11 12 12 13 14 14 8 9 9 9 10 10 8 10 10 7 10 10 18 19 20 19 20 20 21 22 23 22 23 23 116.2973 118.3042 106.574 109.1815 114.0131 126.0165 119.8739 124.0221 118.3721 117.4058 118.231 120.6585 121.0456 118.5484 120.507 120.9317 117.6642 119.6388 122.6898 119.0288 120.0459 120.8347 122.8334 110.9464 126.2197 110.4236 104.9457 110.3115 110.1032 110.3228 110.6169 110.923 110.0524 104.2713 110.3731 111.0283 110.0411 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 8 8 8 16 16 9 9 9 17 17 24 24 3 3 13 13 3 3 11 11 4 4 12 12 4 4 11 11 13 13 14 14 12 12 14 14 12 12 13 3 3 3 3 3 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 8 8 15 15 15 9 9 16 16 16 11 11 14 14 11 11 11 11 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 11 13 18 19 20 11 12 21 22 23 8 9 7 10 5 9 5 9 2 10 2 10 5 8 5 8 1 10 1 10 1 9 1 9 2 8 2 8 6 7 6 -115.9933 67.6095 -66.7249 174.6546 55.4839 -50.3748 134.9064 64.4337 -57.9991 -175.9861 -5.3837 175.9116 -2.1426 178.1135 3.407 -177.894 -179.9534 -1.2544 1.8274 178.3692 -174.3771 2.1647 3.6229 -175.0506 178.3888 -0.2847 -2.9741 176.0406 -178.0445 0.9702 178.8917 -0.1044 -4.0085 176.9954 175.0198 -1.487 -2.0683 -178.5751 113.3128 -66.4204 -69.6697 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.9992999999999 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.439489 0.000000 5.887819 2.962779 0.000000 2.963503 5.887665 4.758774 0.000000 5.091905 5.091449 2.741123 2.741048 0.000000 3.508260 3.507471 5.474853 5.475735 6.256837 0.000000 3.533712 3.534175 5.594590 5.594601 6.402814 2.272994 0.000000 4.523296 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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0.28779 0.78445 0.96557 0.84599 0.03746 0.15242 0.19441 1.17429 0.81380 0.73320 0.78575 0.91687 0.83696 0.86279 0.30546 0.08366 0.26458 1.17429 0.81381 0.73239 0.78381 0.91183 0.83906 0.86608 0.30279 0.09284 0.26002 1.17450 0.81382 0.80234 0.23949 0.93109 0.74536 0.81583 0.15590 0.22568 0.08482 1.17429 0.81432 0.74760 0.67580 0.97093 0.90117 0.79260 0.20192 0.15199 0.10532 1.17430 0.81433 0.74825 0.67425 0.96388 0.90334 0.79573 0.18088 0.16419 0.11536 0.48535 0.13685 0.51597 0.24144 0.51536 0.23685 0.51952 0.26209 0.51774 0.24885 0.51783 0.25765 0.51630 0.24374 0.47680 0.13355 -2.0411 1.9052 -1.1508 3.0200 -96.9268 -96.2505 -109.5842 -4.5786 -9.3453 -9.5006 3.9937 4.6700 -8.6637 -4.5786 -9.3453 -9.5006 -14.2068 1.2775 -0.4377 -40.8787 25.3531 -31.4393 -21.0754 0.2325 -0.7212 19.6067 -2082.2497 -2354.0591 -313.1852 -42.6473 -181.2374 -4.1413 -92.0980 -0.3446 -19.7318 -730.7730 -459.0734 -480.2568 -30.3408 3.1545 1.3860 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.9992999999999 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588951 0.000000 6.018163 3.150186 0.000000 2.943777 6.052645 4.858581 0.000000 5.210242 5.197943 2.664497 2.907326 0.000000 3.930808 3.255660 5.475836 5.763498 6.396782 0.000000 3.321729 3.888785 5.934175 5.508896 6.531537 2.322953 0.000000 4.611468 2.784619 1.413436 3.766638 2.420088 4.389825 4.734775 0.000000 2.767849 4.665127 3.705780 1.389419 2.444028 4.684454 4.547285 2.472806 0.000000 2.792761 2.805987 3.785440 3.729640 4.232418 2.391618 2.456851 2.452427 2.487863 0.000000 4.082760 4.111968 2.377521 2.481650 1.394029 5.043553 5.156741 1.421218 1.420886 2.838936 0.000000 1.806924 4.110803 4.212738 2.412314 3.714107 3.446141 3.208854 2.805030 1.419345 1.415754 2.426935 0.000000 4.099209 1.816618 2.512003 4.238011 3.706847 3.089576 3.487729 1.405641 2.851840 1.414388 2.446587 2.428838 0.000000 3.090608 3.113329 5.052726 4.947644 5.736607 1.397247 1.246847 3.834470 3.858878 1.504749 4.342939 2.537963 2.541648 0.000000 6.866238 3.373475 1.489112 5.847062 3.669902 5.686468 6.650761 2.465806 4.718658 4.518761 3.466589 5.104464 3.213534 5.624665 0.000000 4.155224 6.931543 5.285974 1.483777 2.945682 7.067657 6.556755 4.452761 2.467203 4.863492 3.077573 3.637083 5.170760 6.125030 6.427878 0.000000 5.988603 4.995787 2.063301 3.881545 1.000001 6.669734 6.907069 2.378462 3.243574 4.601608 1.933552 4.359922 3.778996 6.080261 3.015837 3.888416 0.000000 6.947496 2.679366 2.139342 6.388473 4.536338 5.137436 6.260847 2.808380 5.146224 4.380189 4.050892 5.237066 3.059567 5.239168 1.101891 7.113925 3.976692 0.000000 7.865882 4.189334 2.066921 6.629225 4.138569 6.740083 7.622479 3.342416 5.574737 5.536323 4.228042 6.083042 4.193819 6.647390 1.099936 7.029863 3.295584 1.804767 0.000000 6.699250 3.987419 2.140744 5.555219 3.530346 5.718884 6.899044 2.727126 4.561578 4.623114 3.414022 5.027555 3.516663 5.776931 1.105598 6.231116 3.032995 1.811830 1.813454 0.000000 5.002346 6.955793 4.850394 2.140171 2.285634 7.489564 7.171951 4.282537 2.810353 5.236342 2.904941 4.169672 5.258001 6.623249 5.941252 1.100923 3.155103 6.751840 6.414096 5.728918 0.000000 4.204263 6.848692 5.403553 2.132899 3.370306 7.122627 6.272150 4.566686 2.754560 4.847857 3.345409 3.715934 5.176020 6.021393 6.698630 1.105709 4.199860 7.320799 7.276084 6.676354 1.811680 0.000000 4.497932 7.923315 6.328809 2.053072 3.898313 7.765156 7.245392 5.474654 3.325450 5.690973 4.082830 4.363015 6.134568 6.859579 7.403255 1.099597 4.851962 8.098707 8.010369 7.113690 1.813814 1.806938 0.000000 4.485311 3.886174 6.380593 6.610855 7.364675 0.996726 2.403409 5.327336 5.580853 3.259640 5.998747 4.273050 3.982318 1.964923 6.568046 7.908862 7.635106 5.935849 7.597618 6.642197 8.390093 7.906399 8.572069 0.000000 0.4525581 0.4261311 0.2331230 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= 187 187 187 187 187 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 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 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 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= 7260 NPrTT= 36404 LenC2= 6392 LenP2D= 20595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.56D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1642.60437419045 -1642.55082460918 0.053549581269 -1642.76153299137 -0.210708382192 -1642.56266019661 0.198872794762 -1642.86130213181 -0.298641935206 -1642.88624988871 -0.024947756900 -1642.88888783014 -0.002637941422 -1642.88904143846 -0.000153608327 -1642.88906245164 -0.000021013177 -1642.88906681358 -0.000004361943 -1642.88909329825 -0.000026484665 -1642.88909351306 -0.000000214815 -1642.88909346128 0.000000051786 -1642.88909365291 -0.000000191634 -1642.88909366461 -0.000000011697 -1642.88909366584 -0.000000001230 -1642.88909366604 -0.000000000202 -1642.88909366604 0.000000000005 -1642.88909366602 0.000000000012 -1642.88909367 19 1.638471832190e+03 -6.697208461676e+03 2.007557895304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.03037482e-01 7.49545344e-01 -4.52759636e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.016266796 -0.029133116 -0.004926132 0.017518337 0.030021992 0.005105089 -0.018641406 0.010779210 0.033749867 -0.005927816 -0.010717564 -0.031733616 -0.015958228 -0.018953295 -0.004081902 -0.003968441 0.004989996 -0.028194397 0.018139576 -0.004509537 0.026306654 0.019005606 -0.002953841 -0.005925341 -0.002674321 -0.006103547 0.005983694 -0.002436481 0.001940148 -0.002494949 0.004290847 0.003364027 0.000138802 -0.010272423 0.020778701 0.002173217 -0.011353119 -0.020320419 -0.003364596 0.004586034 -0.000575188 0.003065963 -0.004676677 0.015167284 -0.019311130 -0.007882593 -0.010565246 0.016984543 -0.008266807 0.017393874 0.006769903 0.005814501 0.001585863 -0.004919554 -0.001588059 0.003308008 0.004031209 -0.004307977 -0.003522416 -0.008694959 -0.005216928 0.003671571 0.006321264 0.006763292 -0.002024815 0.005649835 -0.001562082 -0.003058288 -0.004383212 0.012348369 -0.000563401 0.001749749 0.033749867 0.012553176 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1642.91238543841 -1642.91239587470 -0.000010436284 -1642.91239581758 0.000000057119 -1642.91239590634 -0.000000088760 -1642.91239591592 -0.000000009584 -1642.91239592009 -0.000000004165 -1642.91239592016 -0.000000000069 -1642.91239592020 -0.000000000041 -1642.91239592022 -0.000000000020 -1642.91239592 9 1.637170137651e+03 -6.630165019353e+03 1.975090261273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378966. IVT= 131878 IEndB= 131878 NGot= 4160749568 MDV= 3988965035 LenX= 3988965035 LenY= 3988927730 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726837 -100.712844 -18.821637 -18.820252 -18.817422 -18.800149 -18.779613 -10.055147 -9.999508 -9.995045 -9.993653 -9.993461 -9.988106 -9.967542 -9.958218 -9.948068 -9.205697 -9.191616 -7.031837 -7.017987 -7.017630 -7.017093 -7.003594 -7.002704 -1.028477 -1.012424 -0.982979 -0.972729 -0.948596 -0.840057 -0.804800 -0.767232 -0.719537 -0.700918 -0.654766 -0.636667 -0.623987 -0.568488 -0.558631 -0.520809 -0.499011 -0.486639 -0.461081 -0.452799 -0.438081 -0.426191 -0.421487 -0.416409 -0.406883 -0.403658 -0.386596 -0.379966 -0.378417 -0.350494 -0.346541 -0.343204 -0.339012 -0.323111 -0.303176 -0.295357 -0.281949 -0.277128 -0.273996 -0.268982 -0.258509 -0.245156 -0.219383 -0.209393 -0.080405 -0.064890 -0.053819 -0.047303 -0.011118 0.003782 0.034885 0.040029 0.059030 0.074696 0.100951 0.104184 0.124124 0.135154 0.145832 0.150315 0.161914 0.170014 0.177305 0.185357 0.194905 0.206323 0.213643 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.22400 0.97500 1.00947 1.09648 0.92078 1.79747 1.78761 1.80205 0.22735 0.22837 0.22755 0.86070 0.73211 0.91242 0.80974 0.65984 0.94954 0.74384 1.22400 0.97498 1.00953 1.09325 0.92626 1.79888 1.78590 1.80244 0.22731 0.22856 0.22745 0.87741 0.70952 0.91794 0.85175 0.63916 0.95465 1.13233 0.85944 0.93875 0.91896 1.21565 1.06504 1.14391 0.41374 0.25362 0.38549 1.13232 0.85940 0.94392 0.90234 1.17816 1.07782 1.17430 0.31873 0.28088 0.39316 1.13230 0.85943 0.94806 0.90338 1.01355 1.14375 1.29834 0.27562 0.33531 0.51389 1.13240 0.85934 0.95839 0.88692 1.06994 1.22938 1.13827 0.28174 0.46783 0.36828 1.13257 0.85911 0.98167 0.85723 1.20277 1.03817 1.12398 0.32671 0.35120 0.31993 1.17430 0.81399 0.75627 0.27989 0.87825 0.81460 0.88024 -0.12807 -0.06782 0.21272 1.17432 0.81400 0.76325 0.26812 0.90053 0.80673 0.85922 -0.15499 0.00696 0.19816 1.17423 0.81394 0.74921 0.35750 0.88640 0.89484 0.85750 -0.11523 -0.54464 0.19154 1.17436 0.81394 0.76604 0.34654 0.76822 0.94350 0.84619 0.01918 0.06390 0.21539 1.17441 0.81383 0.73002 0.82124 0.88194 0.81810 0.85301 0.23631 0.07001 0.26291 1.17439 0.81387 0.72916 0.78709 0.89475 0.79569 0.87066 0.19018 0.04037 0.25801 1.17461 0.81387 0.80091 0.27500 0.91292 0.74573 0.78534 0.14722 0.20430 0.09552 1.17439 0.81430 0.74942 0.69367 0.98530 0.83321 0.80181 0.20976 0.12774 0.12064 1.17438 0.81431 0.75011 0.69502 0.83330 0.95405 0.83864 0.13064 0.18768 0.13718 0.46485 0.14719 0.50973 0.23956 0.51263 0.24501 0.51162 0.25862 0.50898 0.22393 0.51212 0.26643 0.51333 0.24778 0.47185 0.14172 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 Cl O O O O O C C C C C C C C C H H H H H H H H 0.035665 0.007177 -0.326918 -0.261028 -0.423638 -0.392478 -0.193352 0.385635 0.363699 0.734718 0.042739 -0.661768 -0.554159 0.044592 -0.510233 -0.515311 0.387961 0.250714 0.242360 0.229758 0.267088 0.221450 0.238896 0.386435 0.00000 -1.33465043e+00 1.07986125e+00 -4.10274851e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3923 2.7447 -1.0428 4.4865 -95.8012 -98.6303 -107.7826 1.3931 -8.0408 -8.1500 4.9368 2.1077 -7.0445 1.3931 -8.0408 -8.1500 -55.9868 28.0740 8.2648 -55.5954 30.9302 -30.4174 -26.1583 2.1371 2.0956 18.3047 -2293.9121 -2496.4710 -283.2319 32.2062 -105.1055 -26.7537 -36.3426 90.5884 29.9546 -762.4118 -468.4630 -493.6385 -18.5054 23.8272 -6.4139 0 -1642.9123959 3.372E-9 8.276E-6 3.6704136,1.5670303,-5.2374439,1.0357181,-5.9781185,-6.0593443 C01 [X(C9H8Cl2O5)] -1.3346504 1.0798613 -0.4102749 @ -0.000010664 -0.000004993 -0.000007324 -0.000007544 -0.000005083 -0.000000605 -0.000014108 -0.000010774 0.000003533 -0.000002657 -0.000016200 0.000017678 -0.000009033 0.000007758 0.000006159 0.000001296 0.000001919 -0.000021672 0.000002375 -0.000000243 -0.000012648 0.000015766 0.000001856 0.000001348 -0.000005522 0.000014197 -0.000003411 0.000003590 -0.000008747 -0.000008416 0.000009983 -0.000003182 0.000003935 0.000005981 -0.000006734 -0.000005631 0.000006139 0.000024917 0.000002471 -0.000000466 -0.000010342 0.000002826 0.000002969 0.000012875 0.000001122 0.000018047 0.000005413 -0.000000404 0.000002401 0.000000587 0.000007042 0.000001302 -0.000001812 -0.000001036 0.000005610 0.000003056 0.000009304 -0.000005974 0.000000144 0.000006844 -0.000005890 -0.000001977 0.000008045 0.000003680 -0.000001045 0.000000049 -0.000011197 0.000002730 0.000002423 -0.000006084 -0.000004318 -0.000011630 258.9992999999999 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000030205 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C9H8Cl2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.9992999999999 0 1 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17712.inp" -scrdir="/scratch/" chk=000030205-Freq.chk nprocshared=8 mem=31GB #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 000030205 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 35 16 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 3 0 0 0 0 0 0 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 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| 0.000086 0.000030 0.034268 0.010756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.120398e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1374.9922436827 192 440 192 68 68 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 0 258.9992999999999 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.588951 0.000000 6.018162 3.150185 0.000000 2.943777 6.052645 4.858581 0.000000 5.210242 5.197944 2.664497 2.907325 0.000000 3.930809 3.255659 5.475835 5.763499 6.396782 0.000000 3.321729 3.888785 5.934174 5.508896 6.531537 2.322952 0.000000 4.611468 2.784620 1.413435 3.766638 2.420088 4.389825 4.734775 0.000000 2.767849 4.665127 3.705779 1.389419 2.444028 4.684454 4.547285 2.472806 0.000000 2.792761 2.805987 3.785439 3.729640 4.232418 2.391618 2.456851 2.452427 2.487863 0.000000 4.082760 4.111968 2.377520 2.481650 1.394029 5.043553 5.156741 1.421217 1.420886 2.838936 0.000000 1.806925 4.110803 4.212737 2.412315 3.714107 3.446141 3.208854 2.805030 1.419345 1.415754 2.426935 0.000000 4.099209 1.816618 2.512002 4.238011 3.706847 3.089576 3.487728 1.405641 2.851840 1.414388 2.446587 2.428838 0.000000 3.090609 3.113330 5.052726 4.947644 5.736607 1.397248 1.246846 3.834471 3.858878 1.504750 4.342939 2.537963 2.541648 0.000000 6.866238 3.373475 1.489111 5.847061 3.669902 5.686468 6.650760 2.465806 4.718658 4.518760 3.466589 5.104464 3.213533 5.624665 0.000000 4.155224 6.931543 5.285974 1.483776 2.945682 7.067657 6.556754 4.452760 2.467203 4.863492 3.077573 3.637083 5.170760 6.125030 6.427878 0.000000 5.988603 4.995788 2.063302 3.881544 1.000001 6.669734 6.907069 2.378462 3.243574 4.601608 1.933552 4.359922 3.778996 6.080261 3.015837 3.888415 0.000000 6.947496 2.679367 2.139342 6.388472 4.536338 5.137436 6.260847 2.808380 5.146223 4.380189 4.050891 5.237065 3.059567 5.239169 1.101891 7.113924 3.976692 0.000000 7.865882 4.189334 2.066921 6.629224 4.138569 6.740083 7.622478 3.342416 5.574737 5.536322 4.228041 6.083041 4.193819 6.647391 1.099936 7.029863 3.295584 1.804767 0.000000 6.699251 3.987420 2.140743 5.555219 3.530347 5.718885 6.899044 2.727126 4.561578 4.623114 3.414022 5.027555 3.516663 5.776932 1.105598 6.231116 3.032995 1.811830 1.813454 0.000000 5.002346 6.955794 4.850394 2.140171 2.285634 7.489565 7.171951 4.282537 2.810354 5.236342 2.904941 4.169673 5.258001 6.623249 5.941252 1.100922 3.155103 6.751840 6.414096 5.728919 0.000000 4.204263 6.848692 5.403553 2.132898 3.370306 7.122627 6.272149 4.566686 2.754559 4.847857 3.345409 3.715935 5.176019 6.021393 6.698629 1.105709 4.199859 7.320799 7.276084 6.676353 1.811679 0.000000 4.497932 7.923316 6.328809 2.053073 3.898313 7.765157 7.245392 5.474654 3.325451 5.690974 4.082830 4.363016 6.134568 6.859579 7.403255 1.099598 4.851962 8.098707 8.010369 7.113691 1.813814 1.806938 0.000000 4.485311 3.886174 6.380592 6.610855 7.364675 0.996726 2.403409 5.327336 5.580852 3.259639 5.998746 4.273049 3.982317 1.964923 6.568045 7.908862 7.635106 5.935849 7.597618 6.642197 8.390094 7.906398 8.572069 0.000000 C9H8Cl2O5 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 0 258.9992999999999 AuxInfo=1/0/N:15,16,10,13,12,11,8,9,14,2,1,5,6,7,3,4/E:(1,2)(4,5)(7,8)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,14.1/rA:24ClClOOOOO1C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;s3;s4;;s5s8s9;s1s9s10;s2s8s10;s6s7s10;s3;s4;s5;s15;s15;s15;s16;s16;s16;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.4525581 0.4261311 0.2331230 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= 7260 NPrTT= 36404 LenC2= 6392 LenP2D= 20595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.56D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 187 187 187 187 187 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1642.65279016607 -1642.53889677028 0.113893395793 -1642.76901840146 -0.230121631178 -1642.65001113381 0.119007267650 -1642.89026387812 -0.240252744315 -1642.90962059986 -0.019356721742 -1642.91202014590 -0.002399546041 -1642.91226165862 -0.000241512718 -1642.91229995031 -0.000038291687 -1642.91230873052 -0.000008780209 -1642.91243637125 -0.000127640733 -1642.91243651588 -0.000000144634 -1642.91243636414 0.000000151746 -1642.91243671288 -0.000000348743 -1642.91243676729 -0.000000054410 -1642.91243676840 -0.000000001107 -1642.91243676852 -0.000000000126 -1642.91243676851 0.000000000009 -1642.91243676852 -0.000000000006 -1642.91243677 19 1.637169957408e+03 -6.630164555008e+03 1.975089917149e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175379278. IVT= 132190 IEndB= 132190 NGot= 4160749568 MDV= 3988964723 LenX= 3988964723 LenY= 3988927418 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= 18528 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= 4160749132 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175254479. 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= 18528 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= 1.12D-14 1.33D-09 XBig12= 3.45D+02 9.01D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.12D-14 1.33D-09 XBig12= 1.21D+02 1.79D+00. 72 vectors produced by pass 2 Test12= 1.12D-14 1.33D-09 XBig12= 8.73D-01 1.24D-01. 72 vectors produced by pass 3 Test12= 1.12D-14 1.33D-09 XBig12= 1.68D-03 3.57D-03. 62 vectors produced by pass 4 Test12= 1.12D-14 1.33D-09 XBig12= 4.42D-07 5.47D-05. 15 vectors produced by pass 5 Test12= 1.12D-14 1.33D-09 XBig12= 6.09D-11 9.02D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.33D-09 XBig12= 1.63D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 368 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.249 -2.327 169.480 -0.161 2.012 74.608 323.352 -5.488 319.068 8.418 7.117 134.339 (Enter /mnt/data/applications/G09/g09/l716.exe) PT926.100S Mon May 1 21:32:29 2017 -100.72684 -100.71286 -18.82164 -18.82026 -18.81743 -18.80014 -18.77962 -10.05516 -9.99952 -9.99505 -9.99365 -9.99346 -9.98811 -9.96754 -9.95822 -9.94807 -9.20570 -9.19162 -7.03184 -7.01800 -7.01763 -7.01709 -7.00360 -7.00271 -1.02848 -1.01243 -0.98298 -0.97273 -0.94860 -0.84006 -0.80480 -0.76723 -0.71954 -0.70092 -0.65476 -0.63667 -0.62399 -0.56849 -0.55863 -0.52081 -0.49901 -0.48664 -0.46108 -0.45280 -0.43808 -0.42619 -0.42149 -0.41641 -0.40688 -0.40366 -0.38660 -0.37997 -0.37842 -0.35050 -0.34654 -0.34321 -0.33901 -0.32311 -0.30318 -0.29536 -0.28195 -0.27713 -0.27401 -0.26898 -0.25851 -0.24516 -0.21939 -0.20939 -0.08041 -0.06489 -0.05382 -0.04731 -0.01112 0.00378 0.03488 0.04003 0.05902 0.07469 0.10095 0.10418 0.12412 0.13514 0.14583 0.15032 0.16190 0.17001 0.17729 0.18533 0.19489 0.20631 0.21362 0.22835 0.23214 0.23539 0.25245 0.26135 0.26680 0.27852 0.28262 0.28925 0.29250 0.30929 0.31898 0.34465 0.36376 0.37554 0.38022 0.38818 0.38911 0.39742 0.40478 0.42048 0.43567 0.44332 0.47545 0.48144 0.50172 0.51419 0.52300 0.53715 0.53937 0.58382 0.58874 0.60964 0.63193 0.63874 0.65890 0.67545 0.68648 0.69167 0.71045 0.72306 0.73632 0.75099 0.77866 0.78285 0.79494 0.82650 0.84321 0.85367 0.86896 0.88085 0.88324 0.92062 0.92871 0.93149 0.95227 0.96044 0.97747 1.01077 1.01677 1.05759 1.06162 1.07445 1.09411 1.10067 1.10640 1.11851 1.14558 1.17079 1.19769 1.22252 1.24901 1.56861 1.66546 1.67316 1.72043 1.75188 5.87376 5.88733 5.89368 5.90794 5.92183 5.94219 8.81915 8.87864 22.20532 22.48242 22.49376 22.51212 22.53238 22.54574 22.64160 22.64998 22.78411 41.43297 41.49743 41.51111 41.51571 41.54675 217.72247 217.79279 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 Cl O O O O O C C C C C C C C C H H H H H H H H 0.035622 0.007197 -0.326930 -0.261018 -0.423563 -0.392447 -0.193292 0.385684 0.363932 0.734630 0.042537 -0.661716 -0.554213 0.044476 -0.510124 -0.515428 0.387945 0.250688 0.242330 0.229731 0.267123 0.221472 0.238920 0.386445 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl O O O O O C C C C C C C C C 0.035622 0.007197 -0.326930 -0.261018 -0.035618 -0.006002 -0.193292 0.385684 0.363932 0.734630 0.042537 -0.661716 -0.554213 0.044476 0.212624 0.212088 0.00000 -2.39170029e-01 1.67913968e+00 4.88349734e-01 1.76248836e+02 -2.32738033e+00 1.69479859e+02 -1.61311580e-01 2.01238242e+00 7.46079011e+01 -2.2268 0.0020 0.0023 0.0030 3.2919 9.6708 32.5367 53.0836 57.7611 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 32.5344 53.0509 57.7450 67.5035 81.0620 104.1308 134.1074 145.3076 150.4656 165.2242 189.3255 204.2802 214.1292 257.7104 286.8582 300.8004 313.5652 332.7090 368.0408 415.3667 428.7757 443.8290 499.9306 533.7412 596.2120 612.0551 641.5301 655.3102 683.7320 721.5468 758.8131 801.8844 807.6234 864.5211 926.2475 965.9298 1043.1438 1075.5931 1111.0473 1113.3891 1150.5040 1152.0994 1176.2830 1242.7763 1255.6205 1329.0021 1380.9480 1382.3647 1423.7519 1438.8902 1449.3604 1454.9115 1460.7500 1475.8986 1477.8021 1578.1634 1584.8319 1656.1530 2989.1679 2990.6933 3098.5964 3101.7713 3136.7708 3141.6890 3421.0444 3502.7268 9.6865 3.5488 2.6398 5.2313 2.8281 1.9369 3.4418 5.7027 2.8222 1.5637 18.8676 6.4428 5.8720 6.1537 6.5212 14.2762 6.1306 8.3899 10.9893 7.3840 7.6002 8.4829 7.9304 2.6975 4.1936 1.1317 1.7662 8.1919 8.8133 9.2116 8.4448 10.7106 8.5371 8.2057 11.4611 11.0877 5.7941 2.8990 1.2370 1.2321 1.3620 1.5168 4.3162 1.8163 2.4726 5.5756 4.8564 5.8276 2.0241 1.2854 1.8334 1.0523 1.1711 1.0533 1.0553 7.0141 10.7854 9.9206 1.0316 1.0327 1.1026 1.1002 1.1043 1.1052 1.0633 1.0638 0.0060 0.0059 0.0052 0.0140 0.0109 0.0124 0.0365 0.0709 0.0376 0.0252 0.3985 0.1584 0.1586 0.2408 0.3162 0.7611 0.3551 0.5472 0.8770 0.7506 0.8233 0.9845 1.1678 0.4528 0.8783 0.2498 0.4283 2.0727 2.4275 2.8256 2.8649 4.0578 3.2808 3.6134 5.7934 6.0951 3.7147 1.9760 0.8997 0.8999 1.0622 1.1862 3.5186 1.6528 2.2968 5.8022 5.4566 6.5612 2.4174 1.5680 2.2691 1.3124 1.4723 1.3518 1.3579 10.2926 15.9607 16.0321 5.4306 5.4422 6.2375 6.2366 6.4020 6.4271 7.3319 7.6900 1.7534 5.4439 4.7787 1.6246 1.1672 1.6395 0.6347 0.1800 0.5633 1.0925 0.1420 4.2951 7.6430 2.9793 3.8683 0.3966 7.9736 12.7747 3.2220 2.8290 1.9067 1.4805 1.4602 15.1302 76.5526 126.6413 101.9873 25.7340 10.4578 56.3915 16.9725 8.9646 11.9950 52.1971 76.6950 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