Gaussian 09 GINC-KIMIK2109 CBGUSER 000152223 EM64L-G09RevD.01 2-Sep-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 176.14879999999994 0 1 AuxInfo=1/0/N:11,8,6,5,7,9,10,12,2,3,4,1/CRV:8.3,11.1/rA:28SOOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1;s2s9;s8;s3s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11843.inp" -scrdir="/scratch/" chk=000152223.chk nprocshared=8 mem=21GB #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 000152223 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 7 9 10 27 12 28 12 6 7 13 14 8 15 16 17 18 11 19 20 10 21 22 12 23 24 25 26 1.8158 1.8074 1.4222 0.9725 1.3582 0.981 1.2241 1.531 1.5262 1.0974 1.0973 1.5285 1.0968 1.0969 1.095 1.0951 1.5204 1.0962 1.0962 1.5259 1.0949 1.096 1.5162 1.095 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 10 12 6 6 6 7 7 13 5 5 5 8 8 15 1 1 1 5 5 17 6 6 6 11 11 19 1 1 1 10 10 21 2 2 2 9 9 12 8 8 8 24 24 25 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 9 27 28 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 9 12 23 12 23 23 24 25 26 25 26 26 4 10 10 98.3455 108.2403 111.877 110.9272 109.1276 109.1967 110.1602 109.9707 107.3806 111.3587 109.6459 109.5023 109.6316 109.4778 107.1283 110.6891 108.8532 108.83 109.9838 109.989 108.4475 111.4921 109.8439 109.8847 109.2386 109.0595 107.2199 111.0991 108.6963 108.2478 110.4872 110.148 108.076 108.9568 107.2881 108.3788 110.4983 112.9369 108.6057 111.014 110.9876 110.255 108.3131 108.0793 108.0859 122.9422 112.1838 124.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 7 7 7 27 27 27 28 28 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 9 9 23 23 1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 9 9 9 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 5 17 18 10 21 22 9 12 23 4 10 8 15 16 8 15 16 8 15 16 1 17 18 1 17 18 1 17 18 11 19 20 11 19 20 11 19 20 24 25 26 24 25 26 24 25 26 2 12 23 2 12 23 2 12 23 3 4 3 4 3 4 179.9966 -59.0073 59.0092 178.6192 -59.6033 57.5572 -53.0907 66.5582 -176.3435 0.2775 179.4168 -178.5433 59.9465 -57.3233 59.9113 -61.599 -178.8688 -57.1886 -178.6988 64.0314 -179.7374 59.9389 -59.4393 -58.7996 -179.1233 61.4985 59.3639 -60.9598 179.662 178.614 -60.1489 57.5751 -59.8675 61.3696 179.0936 57.3797 178.6168 -63.6592 -60.3391 60.1834 179.9178 178.072 -61.4055 58.3289 61.1801 -178.2974 -58.5631 -62.8136 179.5492 57.6741 176.4593 58.8221 -63.053 57.125 -60.5121 177.6128 177.9617 -2.9186 -63.3803 115.7393 61.0123 -119.8681 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 168 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 5033 LenP2D= 16131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.32D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00237 0.00304 0.00348 0.00377 0.00407 0.00419 0.00496 0.00631 0.02251 0.03519 0.03567 0.03600 0.03947 0.04799 0.04850 0.04871 0.04961 0.05049 0.05271 0.05553 0.05591 0.05651 0.05713 0.05969 0.07903 0.08241 0.08372 0.08406 0.10918 0.11181 0.12078 0.12235 0.12249 0.13513 0.13637 0.15646 0.15998 0.16017 0.16034 0.16870 0.17478 0.19365 0.20695 0.21453 0.21911 0.21936 0.22123 0.22623 0.23950 0.25122 0.25384 0.26737 0.29395 0.29604 0.29736 0.29953 0.30517 0.32649 0.33976 0.33983 0.34013 0.34037 0.34079 0.34105 0.34156 0.34233 0.34254 0.34278 0.34289 0.34322 0.34439 0.34860 0.45083 0.45994 0.51404 0.52850 0.88183 RFO step: Lambda=-1.62741524D-07. 1 2 3 0.00125113 0.00000173 0.00000000 0.00000167 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 3.59317 3.57988 2.74891 1.88079 2.62693 1.88195 2.36634 2.92516 2.90642 2.09465 2.09392 2.92232 2.09741 2.09783 2.08792 2.08859 2.91769 2.09556 2.09539 2.92379 2.08569 2.08617 2.89479 2.08475 2.09095 2.09085 2.08896 1.71469 1.89140 1.92272 1.95669 1.91026 1.91122 1.91106 1.90938 1.86285 1.96864 1.91164 1.91132 1.90583 1.90548 1.85762 1.91164 1.88854 1.88622 1.93327 1.93771 1.90520 1.96878 1.90513 1.90490 1.91254 1.91345 1.85558 1.91508 1.87987 1.90642 1.91382 1.93215 1.91573 1.96023 1.91162 1.86381 1.91229 1.90304 1.91194 1.93793 1.93717 1.94514 1.87858 1.88099 1.88127 2.15425 1.96037 2.16819 -3.10515 -0.99602 1.06492 -2.49591 -0.41352 1.66629 -1.62303 0.50596 2.57488 0.00614 3.11948 -3.12975 1.02701 -1.00399 1.02935 -1.09708 -3.12808 -1.00712 -3.13354 1.11864 -3.12462 1.07678 -1.04295 -1.00099 -3.08277 1.08068 1.03488 -1.04690 3.11655 -3.13964 -1.00919 1.01209 -1.00994 1.12051 -3.14139 1.01449 -3.13825 -1.11696 -1.04889 1.03999 3.13707 3.10803 -1.08628 1.01080 1.07775 -3.11656 -1.01948 -1.02933 3.12525 1.03288 -3.09077 1.06382 -1.02855 1.07614 -1.05246 3.13836 2.85879 -0.31132 -1.26694 1.84613 0.81997 -2.35014 0.00000 0.00000 0.00002 -0.00002 0.00015 0.00003 -0.00012 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00006 -0.00004 0.00000 0.00000 0.00000 0.00008 -0.00005 0.00003 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00004 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00005 -0.00001 -0.00005 -0.00016 0.00034 -0.00003 -0.00024 0.00004 -0.00004 0.00000 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00002 -0.00010 0.00002 0.00004 0.00006 -0.00008 -0.00001 -0.00001 0.00000 -0.00024 0.00020 -0.00007 -0.00001 -0.00009 0.00000 0.00011 -0.00002 0.00000 -0.00002 0.00005 -0.00004 0.00001 -0.00002 0.00003 0.00006 -0.00020 0.00008 -0.00004 0.00007 0.00003 -0.00002 0.00003 0.00000 -0.00003 -0.00003 0.00005 0.00001 0.00005 -0.00003 0.00010 0.00000 -0.00012 0.00006 0.00004 -0.00016 -0.00014 0.00024 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00003 -0.00002 0.00002 -0.00023 0.00021 0.00106 0.00092 0.00089 -0.00282 -0.00268 -0.00281 0.00440 0.00430 0.00418 -0.00030 -0.00018 0.00024 0.00021 0.00017 0.00016 0.00013 0.00009 0.00021 0.00018 0.00014 -0.00010 0.00014 0.00008 -0.00013 0.00010 0.00004 -0.00008 0.00016 0.00010 -0.00001 -0.00004 0.00003 0.00004 0.00001 0.00008 0.00007 0.00004 0.00011 0.00008 0.00013 0.00011 0.00007 0.00012 0.00010 0.00005 0.00009 0.00008 0.00029 0.00030 0.00028 0.00017 0.00018 0.00016 0.00025 0.00026 0.00024 -0.00296 -0.00284 -0.00295 -0.00284 -0.00276 -0.00265 -0.00003 -0.00003 0.00006 0.00002 0.00024 0.00007 -0.00008 0.00006 0.00002 -0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00005 0.00001 -0.00001 -0.00013 0.00001 -0.00001 0.00016 -0.00006 -0.00001 -0.00001 0.00000 0.00030 -0.00030 0.00013 0.00008 -0.00012 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00013 0.00003 -0.00011 0.00001 -0.00003 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00014 -0.00014 0.00002 0.00025 -0.00025 -0.00003 -0.00024 0.00012 -0.00038 0.00026 0.00021 0.00001 0.00000 -0.00005 0.00001 0.00003 0.00000 0.00002 -0.00006 -0.00019 0.00024 -0.00161 -0.00151 -0.00159 0.00206 0.00236 0.00226 -0.00051 -0.00025 -0.00038 0.00011 -0.00030 0.00087 0.00085 0.00085 0.00090 0.00089 0.00088 0.00098 0.00096 0.00096 0.00095 0.00083 0.00089 0.00086 0.00073 0.00079 0.00085 0.00073 0.00079 0.00058 0.00061 0.00060 0.00057 0.00059 0.00058 0.00060 0.00062 0.00062 0.00036 0.00035 0.00035 0.00034 0.00033 0.00033 0.00036 0.00035 0.00035 -0.00030 -0.00048 -0.00078 -0.00037 -0.00055 -0.00085 -0.00034 -0.00052 -0.00082 0.00035 -0.00008 0.00030 -0.00012 0.00072 0.00030 0.00002 -0.00004 0.00001 -0.00014 0.00058 0.00004 -0.00032 0.00010 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00006 -0.00002 -0.00003 -0.00023 0.00003 0.00003 0.00022 -0.00014 -0.00002 -0.00002 0.00001 0.00007 -0.00011 0.00006 0.00007 -0.00020 0.00002 0.00011 0.00001 -0.00001 -0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00005 0.00019 -0.00017 -0.00003 -0.00003 0.00004 0.00000 0.00004 0.00002 -0.00002 -0.00004 -0.00006 0.00005 0.00015 -0.00009 -0.00001 0.00034 -0.00025 -0.00014 -0.00019 0.00016 -0.00054 0.00013 0.00045 -0.00003 0.00001 -0.00003 0.00001 0.00004 -0.00002 0.00000 -0.00004 -0.00042 0.00045 -0.00056 -0.00058 -0.00070 -0.00076 -0.00032 -0.00055 0.00390 0.00405 0.00380 -0.00018 -0.00048 0.00111 0.00106 0.00102 0.00106 0.00102 0.00098 0.00118 0.00114 0.00110 0.00086 0.00097 0.00097 0.00072 0.00083 0.00083 0.00078 0.00089 0.00088 0.00057 0.00056 0.00063 0.00060 0.00060 0.00066 0.00067 0.00066 0.00073 0.00044 0.00048 0.00046 0.00041 0.00045 0.00043 0.00040 0.00044 0.00042 -0.00001 -0.00019 -0.00051 -0.00020 -0.00037 -0.00069 -0.00009 -0.00026 -0.00058 -0.00261 -0.00292 -0.00265 -0.00296 -0.00204 -0.00235 3.59319 3.57984 2.74892 1.88066 2.62751 1.88199 2.36602 2.92527 2.90640 2.09463 2.09390 2.92234 2.09740 2.09779 2.08791 2.08859 2.91775 2.09555 2.09536 2.92356 2.08572 2.08620 2.89501 2.08461 2.09093 2.09084 2.08897 1.71476 1.89129 1.92278 1.95676 1.91006 1.91124 1.91117 1.90939 1.86284 1.96863 1.91165 1.91127 1.90586 1.90545 1.85767 1.91183 1.88837 1.88619 1.93324 1.93774 1.90520 1.96882 1.90515 1.90489 1.91250 1.91339 1.85563 1.91522 1.87978 1.90641 1.91416 1.93190 1.91559 1.96005 1.91178 1.86327 1.91242 1.90349 1.91191 1.93794 1.93714 1.94515 1.87863 1.88097 1.88126 2.15421 1.95996 2.16864 -3.10570 -0.99660 1.06422 -2.49667 -0.41384 1.66575 -1.61913 0.51000 2.57868 0.00595 3.11900 -3.12864 1.02808 -1.00296 1.03041 -1.09606 -3.12710 -1.00593 -3.13240 1.11974 -3.12377 1.07775 -1.04199 -1.00027 -3.08193 1.08151 1.03566 -1.04601 3.11743 -3.13907 -1.00863 1.01272 -1.00934 1.12111 -3.14073 1.01516 -3.13758 -1.11623 -1.04845 1.04047 3.13752 3.10844 -1.08582 1.01123 1.07815 -3.11611 -1.01906 -1.02935 3.12507 1.03238 -3.09096 1.06345 -1.02924 1.07606 -1.05271 3.13778 2.85617 -0.31424 -1.26959 1.84317 0.81793 -2.35248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000024 0.005297 0.001251 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.689956e-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 R26 R27 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 7 9 10 27 12 28 12 6 7 13 14 8 15 16 17 18 11 19 20 10 21 22 12 23 24 25 26 1.9014 1.8944 1.4547 0.9953 1.3901 0.9959 1.2522 1.5479 1.538 1.1084 1.1081 1.5464 1.1099 1.1101 1.1049 1.1052 1.544 1.1089 1.1088 1.5472 1.1037 1.104 1.5319 1.1032 1.1065 1.1064 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 10 12 6 6 6 7 7 13 5 5 5 8 8 15 1 1 1 5 5 17 6 6 6 11 11 19 1 1 1 10 10 21 2 2 2 9 9 12 8 8 8 24 24 25 3 3 4 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 9 27 28 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 11 19 20 19 20 20 10 21 22 21 22 22 9 12 23 12 23 23 24 25 26 25 26 26 4 10 10 98.2445 108.3692 110.1639 112.1102 109.4498 109.5049 109.4958 109.3994 106.7335 112.7949 109.5287 109.5107 109.1957 109.1758 106.4337 109.5288 108.2053 108.0726 110.768 111.0225 109.1599 112.8026 109.1557 109.1428 109.5805 109.6328 106.3168 109.7257 107.7088 109.2299 109.6539 110.704 109.7635 112.3131 109.5277 106.7883 109.5664 109.0364 109.546 111.0353 110.9919 111.4484 107.6349 107.7727 107.7887 123.4295 112.3211 124.228 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 9 9 9 7 7 7 27 27 27 28 28 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 6 6 6 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 2 2 9 9 23 1 1 1 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 9 9 9 10 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,8,6,5,7,9,10,12,2,3,4,1/CRV:8.3,11.1/rA:28SOOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1;s2s9;s8;s3s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.088977 0.000000 4.595572 3.584613 0.000000 5.016458 2.662853 2.269593 0.000000 2.754016 5.714560 6.908930 7.518417 0.000000 4.142147 7.023674 7.868989 8.584421 1.530970 0.000000 1.815790 4.606458 5.462959 6.114619 1.526215 2.518407 0.000000 5.278596 8.194117 9.291102 9.960841 2.526841 1.528548 3.879145 0.000000 1.807421 2.400155 2.929889 3.444162 4.146510 5.252840 2.741632 6.609495 0.000000 2.753292 1.422172 2.387144 2.432929 5.429277 6.666040 4.151325 7.945221 1.525867 0.000000 6.611918 9.485440 10.337345 11.071172 3.879861 2.520080 5.037994 1.520358 7.769771 9.183564 0.000000 4.120680 2.367058 1.358165 1.224068 6.643038 7.728805 5.232199 9.106792 2.499470 1.516181 10.236940 0.000000 2.935213 5.997147 7.088816 7.876461 1.097351 2.156163 2.165164 2.758728 4.469019 5.620818 4.174878 6.906942 0.000000 2.937358 5.619672 7.361727 7.663552 1.097329 2.157034 2.162743 2.738024 4.468421 5.610865 4.147081 6.900700 1.768535 0.000000 4.444061 7.360279 7.699499 8.681453 2.162409 1.096825 2.757106 2.160099 5.342046 6.796203 2.761091 7.750529 2.495514 3.064551 0.000000 4.431848 7.039137 7.923087 8.462722 2.160619 1.096884 2.733948 2.158179 5.317478 6.766933 2.739038 7.719157 3.062728 2.510594 1.764888 0.000000 2.404433 4.623971 5.558309 5.949327 2.161204 2.760218 1.095050 4.170303 2.877131 4.315933 5.158445 5.227975 3.071230 2.503800 3.108392 2.519915 0.000000 2.404137 5.079958 5.187569 6.221555 2.161292 2.756293 1.095080 4.183122 2.876809 4.329674 5.178483 5.235372 2.510221 3.069625 2.540632 3.068007 1.776866 0.000000 5.394479 8.412783 9.445708 10.253365 2.770475 2.162317 4.189307 1.096173 6.835778 8.097331 2.147408 9.321021 2.548706 3.082032 2.501729 3.066100 4.721656 4.390952 0.000000 5.362971 8.111661 9.616369 10.053743 2.750645 2.162870 4.161262 1.096219 6.801244 8.054000 2.145150 9.279676 3.083838 2.504511 3.067899 2.515157 4.348645 4.708191 1.764868 0.000000 2.394664 3.352186 2.625168 3.831993 4.320250 5.255774 2.878119 6.668723 1.094940 2.167180 7.732370 2.741254 4.546236 4.880178 5.117119 5.388687 3.138631 2.582699 6.836703 7.030337 0.000000 2.389290 2.638277 3.311277 3.397286 4.297566 5.229298 2.851830 6.634792 1.096045 2.163724 7.689925 2.750094 4.859995 4.527214 5.391104 5.065606 2.555159 3.106313 7.030201 6.771595 1.773398 0.000000 2.969605 2.050235 2.655201 3.115187 5.664755 6.980864 4.526404 8.176562 2.197595 1.094951 9.476000 2.134731 5.643791 5.891975 7.059595 7.241557 4.922111 4.622665 8.182605 8.319080 2.566610 3.094906 0.000000 6.823365 9.521728 10.414311 11.008439 4.194059 2.782773 5.181120 2.168695 7.845476 9.286469 1.094619 10.262099 4.729488 4.358120 3.129148 2.548699 5.067122 5.387987 3.066031 2.500741 7.858812 7.612003 9.698036 0.000000 6.848795 9.781463 10.255572 11.191838 4.207414 2.781177 5.203471 2.168427 7.875449 9.324497 1.094702 10.299524 4.398237 4.716449 2.570799 3.094523 5.391601 5.110689 2.504524 3.064316 7.684613 7.843724 9.581076 1.774708 0.000000 7.433580 10.321407 11.322952 12.028668 4.679932 3.470766 5.964028 2.159084 8.705483 10.077386 1.094516 11.191747 4.845292 4.813296 3.761302 3.745278 6.131033 6.154895 2.473720 2.472511 8.704673 8.660247 10.323272 1.771938 1.772079 0.000000 3.315780 0.972475 3.832126 2.619084 5.708050 6.902632 4.554594 8.111168 2.504612 1.958077 9.325895 2.573890 6.160641 5.562352 7.285247 6.767836 4.341844 5.089904 8.454060 7.993243 3.505423 2.313466 2.853185 9.251710 9.655086 10.188249 0.000000 5.534085 4.312208 0.980998 2.392203 7.785425 8.671766 6.309459 10.124991 3.813843 3.260107 11.110941 1.949330 8.005982 8.247743 8.464917 8.663716 6.317368 5.994100 10.315430 10.468341 3.485567 4.028916 3.561938 11.141511 10.996478 12.120129 4.460957 0.000000 2.5677665 0.2068946 0.1991764 -9.98028 -9.93174 -9.91776 -9.89548 -9.88987 -9.88726 -9.87721 -7.67309 -5.69653 -5.69136 -5.68119 -1.05145 -0.97062 -0.95198 -0.76514 -0.73540 -0.70642 -0.66943 -0.62197 -0.58064 -0.56265 -0.53004 -0.52244 -0.48805 -0.45405 -0.43985 -0.43807 -0.42132 -0.41013 -0.39818 -0.39491 -0.37552 -0.36796 -0.35699 -0.34473 -0.34180 -0.32589 -0.30006 -0.29563 -0.29379 -0.29141 -0.28310 -0.28123 -0.26880 -0.24569 -0.23340 -0.18352 -0.05772 0.01652 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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 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 -88.06934 -18.82635 -18.77771 -18.76397 -10.04473 -9.98028 -9.93174 -9.91776 -9.89548 -9.88987 -9.88726 -9.87721 -7.67309 -5.69653 -5.69136 -5.68119 -1.05145 -0.97062 -0.95198 -0.76514 -0.73540 -0.70642 -0.66943 -0.62197 -0.58064 -0.56265 -0.53004 -0.52244 -0.48805 -0.45405 -0.43985 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4.557473 7.628658 7.808593 8.825650 2.185473 1.110125 2.786045 2.179813 5.500194 6.895621 2.801144 7.869760 3.099740 2.543380 1.778034 0.000000 2.479691 5.223121 5.472598 6.252380 2.188915 2.833924 1.104881 4.265711 2.969617 4.454737 5.297008 5.365330 3.098861 2.521772 3.179230 2.606027 0.000000 2.478070 5.097232 4.952705 6.215764 2.192402 2.822500 1.105237 4.266845 3.006620 4.116807 5.289451 5.100701 2.540008 3.100677 2.604380 3.141573 1.801081 0.000000 5.462679 8.521104 9.337255 10.356096 2.800321 2.178661 4.233817 1.108923 6.997009 8.032226 2.182008 9.309176 2.580964 3.121025 2.533169 3.093346 4.796893 4.459492 0.000000 5.468673 8.601772 9.607344 10.372725 2.801391 2.178424 4.227335 1.108830 6.976942 8.206818 2.182613 9.448413 3.138440 2.572133 3.093131 2.531362 4.438592 4.792610 1.774860 0.000000 2.465531 3.433610 2.755720 3.808330 4.218458 5.120425 2.699425 6.590462 1.103699 2.181899 7.645941 2.760210 4.590129 4.719623 5.039357 5.144104 2.729729 2.492707 6.838444 6.916125 0.000000 2.486969 2.785136 3.473984 3.312936 4.741698 5.849447 3.377246 7.210779 1.103953 2.195512 8.386294 2.770893 5.221672 4.833244 6.083670 5.742732 3.141445 3.723849 7.536063 7.264797 1.805785 0.000000 2.974249 2.064010 2.609578 3.233159 5.363168 6.564594 4.181044 7.823786 2.173558 1.103202 9.062063 2.166662 5.229927 5.831298 6.441218 6.929754 4.706592 3.938588 7.736643 8.148073 2.497913 3.096047 0.000000 7.001582 10.139852 10.304450 11.430404 4.283743 2.843385 5.292942 2.198770 8.092259 9.440316 1.106483 10.444322 4.818107 4.473750 3.165351 2.617380 5.222927 5.510009 3.108680 2.547442 7.706923 8.355492 9.371707 0.000000 6.992379 10.066311 10.044684 11.409090 4.279192 2.838712 5.292709 2.198183 8.103896 9.282401 1.106432 10.311509 4.469885 4.809768 2.610334 3.161744 5.526652 5.214688 2.549215 3.108741 7.630353 8.588123 9.008552 1.786133 0.000000 7.589813 10.738731 11.222061 12.336188 4.774506 3.537529 6.074377 2.203188 8.943381 10.154463 1.105432 11.306861 4.938585 4.932242 3.814672 3.818075 6.281905 6.278601 2.527798 2.531695 8.651390 9.331433 9.951684 1.786894 1.787035 0.000000 3.876349 0.995272 3.777487 2.265561 6.685771 8.058145 5.545263 9.258795 2.937963 2.004773 10.608255 2.406429 6.766173 6.706782 8.265485 8.209617 5.710000 5.796458 9.317284 9.269147 3.871416 2.884011 2.836624 10.764582 10.801382 11.458233 0.000000 5.689489 4.391022 0.995884 2.425773 7.768140 8.593022 6.273250 10.081891 3.912012 3.300152 11.032943 1.969421 7.985370 8.298294 8.307064 8.593610 6.262626 5.832822 10.257022 10.490117 3.600425 4.157615 3.552933 11.079185 10.850281 12.068625 4.329631 0.000000 2.3338326 0.2023951 0.1904440 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 150 150 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5886 NPrTT= 28740 LenC2= 4993 LenP2D= 15892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.68D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -937.045506390011 -937.038786992773 0.006719397238 -937.295665567666 -0.256878574893 -937.063770527345 0.231895040321 -937.369575817747 -0.305805290401 -937.400654551296 -0.031078733549 -937.402163188845 -0.001508637549 -937.402240243671 -0.000077054825 -937.402245976153 -0.000005732482 -937.402268520542 -0.000022544389 -937.402268583065 -0.000000062523 -937.402268625295 -0.000000042230 -937.402268668688 -0.000000043393 -937.402268676253 -0.000000007565 -937.402268676483 -0.000000000230 -937.402268676518 -0.000000000036 -937.402268676494 0.000000000024 -937.402268676 17 9.346294367551e+02 -3.791251005686e+03 1.127150394493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.02305964e-01 1.51383419e+00 2.55007409e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002595647 -0.035968586 -0.020227913 0.003959078 -0.028724437 -0.015686372 -0.011032760 0.020093736 -0.020232547 0.024819803 -0.008854469 0.028100663 0.001780603 0.003708522 0.002076437 0.000851788 -0.006811732 -0.003526613 -0.011601495 0.009197321 0.003578671 0.000241075 0.003722053 0.002156006 0.008541575 0.022229376 -0.002824323 -0.002902312 0.004323950 0.008861520 -0.006302767 -0.000759938 -0.000519801 -0.010001288 -0.000515983 -0.009616012 0.000512855 -0.001617523 -0.006544719 0.000504404 -0.006450653 0.001881409 -0.000183068 0.007498714 -0.002600052 0.000262962 0.001675045 0.007906220 0.000031110 0.001527012 0.007719120 -0.000552776 0.007595534 -0.001994921 0.000412783 -0.002111843 -0.007651646 0.001184794 -0.007614627 0.001856291 0.000989927 0.006690266 -0.001800767 0.002884470 0.002258182 0.008647816 -0.002834291 -0.002780739 -0.004766186 -0.000166175 0.001528044 0.007220966 -0.000776793 0.007053712 -0.002073714 -0.007883498 -0.001101305 -0.000271136 0.000456631 -0.001803079 0.016541637 0.009399012 0.006013447 0.003789966 0.035968586 0.009570815 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.418692904481 -937.419003604490 -0.000310700010 -937.419002238753 0.000001365737 -937.419004563395 -0.000002324642 -937.419072160986 -0.000067597591 -937.419071966567 0.000000194419 -937.419072274287 -0.000000307720 -937.419072289127 -0.000000014840 -937.419072335543 -0.000000046416 -937.419072335908 -0.000000000365 -937.419072335908 0.000000000000 -937.419072335911 -0.000000000003 -937.419072336 12 9.337203922334e+02 -3.757121516623e+03 1.110710849534e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137846. IVT= 97646 IEndB= 97646 NGot= 2818572288 MDV= 2735521003 LenX= 2735521003 LenY= 2735494962 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= 12880 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 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 -88.070818 -18.837162 -18.794166 -18.767383 -10.059603 -9.983152 -9.934989 -9.921860 -9.898199 -9.894042 -9.892047 -9.882167 -7.671295 -5.694925 -5.690263 -5.679731 -1.044166 -0.967419 -0.938776 -0.745129 -0.726406 -0.695486 -0.658295 -0.614891 -0.574779 -0.552519 -0.526347 -0.517824 -0.492467 -0.453463 -0.432665 -0.429816 -0.420030 -0.397272 -0.392472 -0.386250 -0.368111 -0.365952 -0.354724 -0.340637 -0.335822 -0.321830 -0.301882 -0.298288 -0.297374 -0.289180 -0.281768 -0.279466 -0.264904 -0.259417 -0.232125 -0.183463 -0.077385 0.003266 0.016452 0.027310 0.055012 0.083770 0.089602 0.094044 0.110153 0.116217 0.123929 0.133932 0.134822 0.148980 0.156373 0.160713 0.165598 0.174336 0.177056 0.181616 0.188814 0.193535 0.199931 0.212345 0.226115 0.237664 0.241891 0.256666 0.263234 0.265603 0.275428 0.286254 0.296376 0.300502 0.310228 0.318674 0.320163 0.340216 0.362431 0.368885 0.376266 0.392205 0.406889 0.412400 0.428746 0.444296 0.456973 0.467403 0.484826 0.488400 0.505829 0.532302 0.573562 0.600256 0.604165 0.617497 0.652808 0.677636 0.711471 0.732430 0.752681 0.785935 0.804498 0.829182 0.846466 0.855753 0.879655 0.896998 0.924523 0.940380 0.959453 0.982709 0.989675 0.994377 1.006723 1.025476 1.051863 1.081098 1.081635 1.102468 1.128241 1.133653 1.145997 1.153181 1.170198 1.197371 1.267805 1.305386 1.455068 1.565178 1.637888 1.671025 5.160063 5.165173 5.300652 7.405225 22.357588 22.488814 22.526678 22.571958 22.600579 22.621956 22.657456 22.671023 41.429646 41.481269 41.507529 191.645983 121.096336 29.115993 29.117307 29.118365 15.956583 15.958877 15.956862 15.957703 15.958037 15.958501 15.958914 15.957726 18.393444 17.453294 17.460614 17.474380 2.508369 2.766497 2.617941 1.588603 1.459968 1.555599 1.680032 1.578351 1.917339 1.668174 1.544652 1.209007 1.722840 1.778952 1.760516 0.895957 1.682701 1.454537 0.954226 1.282454 1.195353 1.986880 1.417294 1.098101 1.546007 1.219716 2.387696 2.118188 1.099260 1.346362 1.641869 1.025569 1.835241 2.274706 2.286532 1.861769 2.342525 1.731781 1.684929 2.269252 1.851800 1.138808 0.918181 1.161671 1.274135 2.396418 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74107 1.22731 0.97816 1.00826 1.07650 0.88357 1.78742 1.79626 1.81064 0.21277 0.21181 0.20937 0.55644 0.66504 0.85168 0.30917 0.55935 0.90466 1.13236 0.85947 0.94688 0.91428 1.19134 1.02583 1.22132 0.40055 0.32618 0.41310 1.13236 0.85937 0.95516 0.88305 1.18270 1.01684 1.24755 0.40754 0.23047 0.48752 1.13256 0.85915 0.97862 0.85204 1.08262 1.26200 1.02605 0.26462 0.43791 0.33799 1.17429 0.81424 0.72326 0.61831 0.84184 0.88958 0.92671 0.02326 0.14296 0.17499 1.17432 0.81425 0.72573 0.61096 0.85544 0.87869 0.91370 0.04368 0.13902 0.17963 1.17437 0.81419 0.71734 0.78336 0.82854 0.85975 0.93749 0.10333 0.17953 0.29044 1.17431 0.81429 0.72490 0.60736 0.85030 0.88291 0.91632 0.05127 0.13781 0.19183 1.17435 0.81421 0.71853 0.77851 0.82382 0.90337 0.91272 0.10415 0.20647 0.22429 1.17441 0.81409 0.74588 0.53875 0.86606 0.73405 0.96183 0.01331 0.02923 0.21420 1.17426 0.81436 0.72493 0.68500 0.88960 0.89432 0.91551 0.17742 0.18915 0.22772 1.17469 0.81388 0.81381 0.24666 0.87052 0.80942 0.74061 0.12188 0.10952 0.15483 0.51139 0.27952 0.51140 0.27792 0.51313 0.30048 0.51303 0.30161 0.51164 0.23953 0.51145 0.24053 0.51381 0.28938 0.51386 0.28927 0.50728 0.22518 0.50935 0.22963 0.50815 0.22473 0.51081 0.27972 0.51081 0.27972 0.51115 0.27090 0.47665 0.16489 0.47035 0.14100 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O C C C C C C C C H H H H H H H H H H H H H H H H 0.210503 -0.431306 -0.402556 -0.233561 -0.329452 -0.335420 -0.688317 -0.351297 -0.660416 -0.091820 -0.692284 0.144185 0.209091 0.210678 0.186398 0.185362 0.248829 0.248021 0.196804 0.196874 0.267545 0.261022 0.267125 0.209471 0.209466 0.217956 0.358456 0.388644 0.00000 -4.12161888e-01 1.53907656e+00 3.82859787e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0476 3.9119 0.9731 4.1651 -79.1784 -82.3715 -81.6759 10.4968 0.5398 -1.8657 1.8969 -1.2962 -0.6006 10.4968 0.5398 -1.8657 29.2854 42.1465 -0.2130 43.0073 43.6326 -9.8335 15.2548 7.7259 7.0325 -6.7242 -6698.0598 -508.9010 -170.8262 276.1505 -28.6831 121.1690 -17.7521 40.6813 -5.9040 -1033.8832 -1123.9056 -125.1111 -36.1983 44.3659 8.2715 0 -937.4190723 4.67E-9 4.548E-5 1.410265,-0.9637239,-0.4465411,7.8041018,0.4013571,-1.3870685 C01 [X(C8H16O3S1)] -0.4121619 1.5390766 0.3828598 @ -0.000000501 0.000051733 0.000027257 -0.000010696 -0.000057166 -0.000027170 -0.000040390 0.000113035 -0.000044876 -0.000096735 0.000071340 -0.000038621 0.000024461 0.000000123 0.000015433 -0.000018744 0.000017514 -0.000004599 -0.000008227 -0.000042394 -0.000006379 0.000012057 -0.000012539 -0.000000453 0.000030683 -0.000065123 -0.000053716 -0.000070127 0.000116016 0.000046018 -0.000019173 0.000015065 0.000000420 0.000200240 -0.000216118 0.000062330 -0.000008838 0.000001177 0.000005764 -0.000005431 0.000003213 0.000001617 -0.000001743 0.000000037 -0.000009415 0.000005424 -0.000003315 -0.000012421 0.000001139 -0.000000311 -0.000002630 0.000002735 0.000006889 -0.000002867 0.000001568 -0.000001528 0.000001762 -0.000004508 0.000009407 0.000005298 -0.000024461 0.000002989 0.000019839 0.000018858 0.000003716 -0.000002446 0.000030580 -0.000063872 0.000023832 0.000000230 0.000004195 -0.000008824 0.000001064 -0.000006033 -0.000010250 -0.000003434 0.000000946 0.000001512 -0.000028134 0.000024919 0.000011415 0.000012105 0.000026085 0.000002170 176.14879999999994 AuxInfo=1/0/N:11,8,6,5,7,9,10,12,2,3,4,1/CRV:8.3,11.1/rA:28SOOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1;s2s9;s8;s3s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000152223 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C8H16O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.14879999999994 0 1 AuxInfo=1/0/N:11,8,6,5,7,9,10,12,2,3,4,1/CRV:8.3,11.1/rA:28SOOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1;s2s9;s8;s3s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28760.inp" -scrdir="/scratch/" chk=000152223-Freq.chk nprocshared=12 mem=21GB #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 000152223 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 32 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000224 0.000047 0.097013 0.032499 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.583682e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 775.2712327963 160 364 160 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,8,6,5,7,9,10,12,2,3,4,1/CRV:8.3,11.1/rA:28SOOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1;s2s9;s8;s3s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.165242 0.000000 4.753734 3.660828 0.000000 5.069943 2.767825 2.327751 0.000000 2.817095 5.973047 6.855748 7.670660 0.000000 4.243123 7.371680 7.739181 8.807501 1.547929 0.000000 1.901420 4.894233 5.386376 6.263883 1.538012 2.560026 0.000000 5.388835 8.538594 9.202744 10.198663 2.577277 1.546425 3.944138 0.000000 1.894389 2.493769 3.050104 3.406544 4.274190 5.426014 2.870044 6.797228 0.000000 2.821539 1.454662 2.428274 2.464258 5.447110 6.681815 4.155974 7.990904 1.547203 0.000000 6.760685 9.906957 10.206375 11.372080 3.956871 2.574098 5.134098 1.543975 7.998310 9.241942 0.000000 4.206934 2.439736 1.390114 1.252216 6.692238 7.784662 5.270536 9.188518 2.515532 1.531854 10.335661 0.000000 2.958469 5.947500 7.026904 7.874208 1.108439 2.183431 2.175322 2.814253 4.582191 5.503696 4.250767 6.851276 0.000000 2.975065 6.069026 7.396975 7.908111 1.108056 2.183858 2.173793 2.804932 4.563194 5.765886 4.246083 7.052041 1.778674 0.000000 4.551842 7.538974 7.473445 8.806882 2.185537 1.109900 2.796686 2.179905 5.526572 6.687624 2.799313 7.702471 2.534600 3.099890 0.000000 4.557473 7.628657 7.808592 8.825650 2.185473 1.110125 2.786045 2.179814 5.500194 6.895620 2.801144 7.869759 3.099740 2.543380 1.778035 0.000000 2.479690 5.223121 5.472599 6.252380 2.188915 2.833924 1.104882 4.265711 2.969617 4.454737 5.297007 5.365329 3.098862 2.521771 3.179230 2.606027 0.000000 2.478069 5.097231 4.952705 6.215764 2.192403 2.822501 1.105237 4.266846 3.006620 4.116807 5.289451 5.100700 2.540008 3.100676 2.604380 3.141573 1.801082 0.000000 5.462679 8.521104 9.337255 10.356096 2.800321 2.178661 4.233817 1.108923 6.997009 8.032226 2.182008 9.309176 2.580964 3.121026 2.533169 3.093347 4.796893 4.459492 0.000000 5.468672 8.601772 9.607344 10.372725 2.801391 2.178423 4.227335 1.108829 6.976942 8.206817 2.182613 9.448412 3.138440 2.572134 3.093131 2.531362 4.438592 4.792610 1.774860 0.000000 2.465531 3.433610 2.755720 3.808330 4.218458 5.120425 2.699425 6.590462 1.103700 2.181899 7.645941 2.760209 4.590130 4.719623 5.039357 5.144104 2.729730 2.492707 6.838444 6.916125 0.000000 2.486968 2.785136 3.473985 3.312936 4.741698 5.849447 3.377246 7.210779 1.103953 2.195512 8.386294 2.770893 5.221672 4.833243 6.083670 5.742731 3.141446 3.723849 7.536063 7.264797 1.805786 0.000000 2.974249 2.064009 2.609578 3.233159 5.363168 6.564594 4.181043 7.823786 2.173557 1.103202 9.062063 2.166662 5.229927 5.831297 6.441218 6.929753 4.706592 3.938587 7.736643 8.148073 2.497912 3.096047 0.000000 7.001581 10.139851 10.304450 11.430404 4.283743 2.843385 5.292942 2.198770 8.092259 9.440315 1.106482 10.444322 4.818107 4.473750 3.165351 2.617381 5.222927 5.510010 3.108680 2.547442 7.706923 8.355492 9.371706 0.000000 6.992378 10.066310 10.044684 11.409089 4.279191 2.838712 5.292709 2.198183 8.103896 9.282400 1.106433 10.311508 4.469885 4.809768 2.610333 3.161745 5.526652 5.214687 2.549214 3.108741 7.630352 8.588123 9.008551 1.786133 0.000000 7.589812 10.738731 11.222061 12.336188 4.774506 3.537529 6.074377 2.203188 8.943380 10.154462 1.105432 11.306861 4.938585 4.932242 3.814672 3.818075 6.281904 6.278601 2.527798 2.531695 8.651390 9.331433 9.951683 1.786894 1.787036 0.000000 3.876349 0.995272 3.777487 2.265561 6.685771 8.058145 5.545262 9.258795 2.937963 2.004773 10.608255 2.406429 6.766172 6.706782 8.265484 8.209617 5.709999 5.796457 9.317284 9.269147 3.871416 2.884011 2.836623 10.764582 10.801381 11.458232 0.000000 5.689489 4.391022 0.995883 2.425773 7.768140 8.593022 6.273250 10.081891 3.912012 3.300152 11.032942 1.969421 7.985370 8.298294 8.307064 8.593610 6.262626 5.832821 10.257022 10.490117 3.600425 4.157615 3.552933 11.079184 10.850280 12.068624 4.329630 0.000000 C8H16O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.14879999999994 AuxInfo=1/0/N:11,8,6,5,7,9,10,12,2,3,4,1/CRV:8.3,11.1/rA:28SOOO1CCCCCCCC3HHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1;s2s9;s8;s3s4s10;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s11;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.3338330 0.2023951 0.1904440 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= 5886 NPrTT= 28740 LenC2= 4993 LenP2D= 15892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.68D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -937.078303669485 -937.053314535004 0.024989134482 -937.308974589602 -0.255660054598 -937.009318521489 0.299656068112 -937.383248276901 -0.373929755412 -937.416970198844 -0.033721921943 -937.418913825418 -0.001943626574 -937.418989761842 -0.000075936424 -937.418994963697 -0.000005201855 -937.419084849814 -0.000089886117 -937.419084784241 0.000000065573 -937.419084908668 -0.000000124426 -937.419084962360 -0.000000053693 -937.419084998464 -0.000000036103 -937.419084998734 -0.000000000271 -937.419084998791 -0.000000000057 -937.419084998765 0.000000000026 -937.419084999 17 9.337203685551e+02 -3.757121502540e+03 1.110710816190e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85138754. IVT= 98554 IEndB= 98554 NGot= 2818572288 MDV= 2735520095 LenX= 2735520095 LenY= 2735494054 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= 12880 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 2818571844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85048516. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 6.46D-15 1.15D-09 XBig12= 1.58D+02 4.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 6.46D-15 1.15D-09 XBig12= 5.82D+01 2.97D+00. 84 vectors produced by pass 2 Test12= 6.46D-15 1.15D-09 XBig12= 9.05D-02 4.90D-02. 83 vectors produced by pass 3 Test12= 6.46D-15 1.15D-09 XBig12= 5.72D-05 8.55D-04. 42 vectors produced by pass 4 Test12= 6.46D-15 1.15D-09 XBig12= 5.03D-09 6.42D-06. 4 vectors produced by pass 5 Test12= 6.46D-15 1.15D-09 XBig12= 3.33D-13 4.72D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.922 -0.828 105.591 6.830 -0.105 83.517 220.837 -9.226 188.053 20.684 -3.449 145.384 (Enter /mnt/data/applications/G09/g09/l716.exe) PT722.700S Sat Sep 2 11:43:19 2017 -88.07082 -18.83716 -18.79416 -18.76738 -10.05960 -9.98315 -9.93499 -9.92186 -9.89820 -9.89404 -9.89205 -9.88217 -7.67130 -5.69493 -5.69027 -5.67974 -1.04417 -0.96742 -0.93878 -0.74513 -0.72641 -0.69549 -0.65830 -0.61489 -0.57478 -0.55252 -0.52635 -0.51782 -0.49247 -0.45346 -0.43266 -0.42982 -0.42003 -0.39727 -0.39247 -0.38625 -0.36811 -0.36595 -0.35472 -0.34064 -0.33582 -0.32183 -0.30188 -0.29829 -0.29737 -0.28918 -0.28177 -0.27947 -0.26490 -0.25942 -0.23212 -0.18347 -0.07738 0.00327 0.01645 0.02731 0.05501 0.08377 0.08960 0.09405 0.11015 0.11622 0.12393 0.13393 0.13482 0.14898 0.15637 0.16071 0.16560 0.17434 0.17706 0.18162 0.18882 0.19353 0.19993 0.21235 0.22612 0.23766 0.24189 0.25667 0.26323 0.26560 0.27543 0.28626 0.29637 0.30050 0.31023 0.31867 0.32017 0.34022 0.36243 0.36889 0.37627 0.39223 0.40689 0.41240 0.42875 0.44430 0.45697 0.46741 0.48483 0.48840 0.50583 0.53230 0.57356 0.60025 0.60417 0.61750 0.65280 0.67763 0.71147 0.73243 0.75268 0.78593 0.80450 0.82918 0.84647 0.85575 0.87966 0.89700 0.92452 0.94038 0.95945 0.98271 0.98967 0.99438 1.00672 1.02548 1.05186 1.08110 1.08163 1.10247 1.12824 1.13365 1.14600 1.15318 1.17020 1.19737 1.26780 1.30539 1.45507 1.56519 1.63789 1.67102 5.16006 5.16516 5.30065 7.40522 22.35759 22.48881 22.52668 22.57196 22.60058 22.62196 22.65746 22.67102 41.42965 41.48127 41.50753 191.64598 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O O C C C C C C C C H H H H H H H H H H H H H H H H 0.210500 -0.431311 -0.402564 -0.233573 -0.329454 -0.335424 -0.688308 -0.351295 -0.660431 -0.091804 -0.692279 0.144213 0.209095 0.210678 0.186395 0.185363 0.248824 0.248020 0.196803 0.196871 0.267548 0.261025 0.267124 0.209471 0.209466 0.217955 0.358454 0.388640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 S O O O C C C C C C C C 0.210500 -0.072857 -0.013924 -0.233573 0.090319 0.036334 -0.191464 0.042379 -0.131859 0.175319 -0.055387 0.144213 0.00000 -4.29367311e-01 1.54623557e+00 3.31730930e-01 1.65922311e+02 -8.27816515e-01 1.05590719e+02 6.83018387e+00 -1.04884666e-01 8.35169521e+01 -7.0308 -1.3293 0.0004 0.0020 0.0023 6.0904 11.5059 32.2164 36.8358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.6059 32.1210 36.8258 48.4772 58.5661 88.2022 103.8462 130.3295 136.9652 168.4439 188.6199 226.4761 241.5064 285.8737 341.4366 348.7210 375.0345 433.6622 479.9740 574.6370 606.5688 657.0489 700.4645 730.7603 741.4861 759.2483 825.6882 832.0411 884.1940 894.7415 946.7404 983.6469 1005.6270 1040.6017 1057.9308 1058.3031 1070.6278 1073.8458 1111.4714 1159.7675 1195.2175 1207.4052 1225.9718 1252.8983 1256.8572 1282.8088 1287.3975 1291.3181 1293.1431 1322.5461 1335.5974 1351.4015 1386.4883 1388.3232 1434.6818 1451.6261 1466.4694 1470.5428 1476.9001 1479.9960 1488.4347 1646.4557 2956.5210 2969.8819 2972.5678 2979.9593 2997.3736 2997.5435 3013.3132 3021.8514 3040.4628 3060.6829 3068.9250 3072.6225 3074.3579 3094.4865 3500.7018 3511.7623 5.8979 2.1073 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