Gaussian 09 GINC-KIMIK2028 CBGUSER 000259792 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.1347 0 1 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3223.inp" -scrdir="/scratch/" chk=000259792.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 5 20 10 23 10 6 21 22 6 7 8 10 11 9 12 13 14 15 16 17 18 19 1.8444 1.3534 1.3758 0.9944 1.2063 1.4787 1.0189 1.0181 1.5546 1.5327 1.5202 1.5293 1.1306 1.5244 1.1119 1.1131 1.1047 1.0989 1.098 1.0981 1.0963 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 10 6 6 21 1 1 1 6 6 7 4 4 4 5 5 10 5 5 5 9 9 12 5 5 5 14 14 15 7 7 7 17 17 18 2 2 3 1 2 4 4 4 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 20 23 21 22 22 6 7 8 7 8 8 5 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 6 6 99.4408 112.9639 110.7332 111.6099 107.8749 105.8494 109.78 104.6137 112.5591 112.604 110.9713 116.621 105.6446 107.343 109.5314 109.4587 107.8786 115.2451 109.3227 108.8376 109.4776 108.9231 104.4846 111.1918 112.1838 113.4265 106.9335 106.3772 106.2973 110.6005 112.7773 111.9001 106.7565 106.5995 107.8787 120.1943 109.0606 130.7252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 23 23 21 21 21 22 22 22 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 4 4 5 5 11 11 5 5 5 12 12 12 13 13 13 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 10 10 6 6 6 6 6 6 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 6 7 8 3 6 5 10 11 5 10 11 4 10 11 4 10 11 4 10 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 17 18 19 17 18 19 17 18 19 -79.0808 42.6481 161.7801 3.836 -177.6176 68.2994 -169.7816 -54.8554 -51.8962 70.0228 -175.051 -61.5063 178.6349 60.5481 178.5685 58.7096 -59.3771 52.2154 -67.6434 174.2698 -70.2403 53.5386 167.0965 47.3844 171.1633 -75.2788 174.6102 -61.6109 51.947 168.9386 -71.3619 49.0995 54.4646 174.1641 -65.3745 -72.7366 46.9629 167.4243 118.3752 -63.2828 -115.2491 63.0929 3.8178 -177.8402 175.2514 55.787 -66.0607 51.5542 -67.9102 170.2421 -62.131 178.4046 56.5569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3950 LenP2D= 13709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.22D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00291 0.00404 0.00479 0.00536 0.00765 0.01133 0.01994 0.02518 0.03467 0.03724 0.04223 0.04625 0.04783 0.05361 0.05579 0.05692 0.05703 0.05726 0.06398 0.06793 0.07983 0.09263 0.12649 0.14054 0.15522 0.15870 0.15954 0.16001 0.16009 0.16010 0.16064 0.16103 0.16135 0.16865 0.17658 0.18186 0.19851 0.20649 0.24289 0.24898 0.25579 0.25837 0.27152 0.29435 0.29906 0.30359 0.30743 0.32251 0.32421 0.32941 0.33215 0.33818 0.33866 0.33913 0.34107 0.34608 0.36159 0.43731 0.44684 0.47262 0.48732 0.92704 RFO step: Lambda=-2.68894154D-07. 1 2 3 0.00188195 0.00000300 0.00000000 0.00000271 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 3.66668 2.61972 2.64134 1.88361 2.36484 2.76796 1.93767 1.93709 3.01697 2.93324 2.91522 2.89115 2.08610 2.91724 2.09174 2.09843 2.08793 2.08597 2.08565 2.08878 2.09036 2.08439 1.68453 1.90712 1.97049 1.98540 1.99280 1.85496 1.92186 1.81544 1.98614 1.95026 1.92597 2.01712 1.85906 1.91297 1.92420 1.86887 1.87762 2.05413 1.86922 1.87237 1.90771 1.89533 1.85532 1.92341 1.92667 1.94683 1.89290 1.88278 1.88974 1.91176 1.95395 1.95364 1.86595 1.87380 1.90099 2.12825 1.96137 2.19355 -1.13549 1.02322 3.08686 0.00110 3.14039 0.88225 3.02597 -1.23079 -1.42508 0.71864 2.74507 -1.00930 -3.11813 1.12737 -3.12736 1.04699 -0.99069 0.96010 -1.14874 3.09676 -1.13898 1.01664 3.00250 0.94140 3.09702 -1.20031 -3.13327 -0.97765 1.00820 3.11508 -1.07758 1.02423 1.12113 -3.07154 -0.96973 -1.10729 0.98323 3.08504 2.43769 -0.70631 -1.64454 1.49464 0.38769 -2.75631 3.11135 1.04468 -1.09558 0.97526 -1.09141 3.05151 -1.04185 -3.10852 1.03441 -0.00004 -0.00008 0.00007 0.00000 0.00000 0.00001 -0.00006 -0.00004 -0.00013 0.00005 -0.00001 -0.00011 0.00006 -0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 0.00000 0.00007 -0.00006 0.00003 -0.00001 -0.00001 0.00000 0.00006 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00004 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00009 0.00002 0.00007 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00004 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00005 -0.00006 -0.00006 0.00002 -0.00001 0.00004 -0.00005 -0.00006 -0.00010 0.00002 -0.00003 -0.00009 0.00006 0.00001 -0.00002 0.00003 -0.00001 -0.00002 -0.00005 -0.00003 -0.00004 -0.00001 0.00006 0.00001 0.00013 0.00005 0.00002 -0.00007 0.00007 -0.00004 -0.00001 0.00006 -0.00001 0.00016 -0.00001 -0.00012 -0.00003 0.00005 -0.00007 0.00000 0.00007 -0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00004 0.00001 0.00004 0.00001 0.00003 -0.00004 0.00003 -0.00003 -0.00003 0.00003 -0.00008 0.00005 0.00002 -0.00099 -0.00100 -0.00100 0.00013 -0.00007 0.00021 0.00027 0.00012 -0.00001 0.00005 -0.00009 0.00007 -0.00001 0.00007 0.00004 -0.00004 0.00003 0.00001 -0.00007 0.00001 -0.00015 -0.00011 -0.00012 -0.00020 -0.00016 -0.00016 -0.00014 -0.00009 -0.00010 -0.00016 -0.00017 -0.00017 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00033 -0.00055 -0.00015 -0.00037 -0.00016 -0.00037 0.00021 0.00025 0.00022 0.00012 0.00016 0.00013 0.00016 0.00020 0.00017 -0.00044 -0.00012 0.00042 0.00001 0.00003 0.00010 -0.00001 0.00003 -0.00022 0.00015 0.00013 -0.00036 0.00011 -0.00003 -0.00005 -0.00006 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00001 0.00022 -0.00057 -0.00008 -0.00016 -0.00019 0.00022 0.00039 -0.00002 -0.00029 -0.00020 -0.00005 -0.00029 -0.00028 0.00006 0.00039 0.00004 0.00012 -0.00005 0.00003 -0.00016 0.00021 -0.00025 0.00024 -0.00020 -0.00014 0.00001 0.00007 0.00023 0.00006 0.00007 0.00002 -0.00017 -0.00016 0.00030 -0.00004 -0.00040 0.00001 0.00039 -0.00015 -0.00012 -0.00001 0.00034 0.00057 -0.00007 0.00002 0.00003 0.00043 0.00052 0.00053 0.00100 0.00128 0.00092 0.00054 0.00082 0.00045 0.00101 0.00129 0.00092 -0.00237 -0.00209 -0.00187 -0.00200 -0.00173 -0.00151 -0.00254 -0.00226 -0.00204 -0.00049 -0.00062 -0.00064 -0.00064 -0.00078 -0.00080 -0.00007 -0.00020 -0.00022 -0.00163 -0.00140 -0.00193 -0.00170 -0.00161 -0.00137 -0.00291 -0.00277 -0.00260 -0.00309 -0.00295 -0.00278 -0.00336 -0.00322 -0.00305 -0.00039 -0.00018 0.00036 0.00003 0.00002 0.00014 -0.00006 -0.00003 -0.00032 0.00016 0.00010 -0.00046 0.00017 -0.00002 -0.00007 -0.00003 -0.00006 -0.00007 -0.00008 -0.00006 -0.00007 -0.00002 0.00027 -0.00056 0.00006 -0.00010 -0.00017 0.00015 0.00046 -0.00006 -0.00030 -0.00014 -0.00006 -0.00012 -0.00029 -0.00006 0.00036 0.00009 0.00004 -0.00005 0.00010 -0.00019 0.00020 -0.00025 0.00022 -0.00024 -0.00013 -0.00003 0.00008 0.00027 0.00007 0.00010 -0.00002 -0.00014 -0.00019 0.00027 -0.00001 -0.00047 0.00006 0.00041 -0.00113 -0.00112 -0.00101 0.00047 0.00049 0.00014 0.00029 0.00015 0.00042 0.00058 0.00044 0.00108 0.00127 0.00098 0.00058 0.00078 0.00049 0.00102 0.00122 0.00093 -0.00252 -0.00220 -0.00199 -0.00220 -0.00188 -0.00167 -0.00267 -0.00236 -0.00215 -0.00065 -0.00079 -0.00081 -0.00073 -0.00087 -0.00089 -0.00018 -0.00032 -0.00034 -0.00196 -0.00194 -0.00208 -0.00207 -0.00176 -0.00174 -0.00270 -0.00252 -0.00238 -0.00297 -0.00279 -0.00265 -0.00320 -0.00302 -0.00288 3.66629 2.61954 2.64170 1.88364 2.36486 2.76810 1.93761 1.93706 3.01665 2.93340 2.91532 2.89069 2.08626 2.91722 2.09166 2.09840 2.08788 2.08590 2.08557 2.08872 2.09029 2.08437 1.68480 1.90656 1.97055 1.98530 1.99264 1.85511 1.92232 1.81538 1.98584 1.95012 1.92591 2.01700 1.85877 1.91291 1.92456 1.86896 1.87766 2.05408 1.86932 1.87218 1.90790 1.89508 1.85554 1.92316 1.92654 1.94680 1.89298 1.88305 1.88981 1.91186 1.95393 1.95350 1.86576 1.87407 1.90098 2.12778 1.96144 2.19397 -1.13663 1.02209 3.08585 0.00157 3.14088 0.88238 3.02626 -1.23064 -1.42466 0.71922 2.74551 -1.00822 -3.11686 1.12835 -3.12678 1.04777 -0.99021 0.96112 -1.14752 3.09769 -1.14150 1.01444 3.00050 0.93921 3.09514 -1.20198 -3.13595 -0.98001 1.00605 3.11443 -1.07837 1.02342 1.12039 -3.07241 -0.97062 -1.10747 0.98292 3.08470 2.43573 -0.70826 -1.64662 1.49258 0.38593 -2.75805 3.10865 1.04216 -1.09796 0.97229 -1.09420 3.04886 -1.04504 -3.11153 1.03153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000032 0.008267 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.152559e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 5 20 10 23 10 6 21 22 6 7 8 10 11 9 12 13 14 15 16 17 18 19 1.9403 1.3863 1.3977 0.9968 1.2514 1.4647 1.0254 1.0251 1.5965 1.5522 1.5427 1.5299 1.1039 1.5437 1.1069 1.1104 1.1049 1.1038 1.1037 1.1053 1.1062 1.103 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 10 6 6 21 1 1 1 6 6 7 4 4 4 5 5 10 5 5 5 9 9 12 5 5 5 14 14 15 7 7 7 17 17 18 2 2 3 1 2 4 4 4 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 20 23 21 22 22 6 7 8 7 8 8 5 10 11 10 11 11 9 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 3 6 6 96.5163 109.2699 112.9009 113.7552 114.1792 106.2814 110.1144 104.017 113.7973 111.7416 110.3501 115.5727 106.5165 109.6051 110.2486 107.0784 107.5795 117.6929 107.0984 107.2789 109.3036 108.5945 106.3019 110.2031 110.39 111.5451 108.4551 107.8755 108.2739 109.5356 111.9533 111.9352 106.9108 107.3606 108.9187 121.94 112.3785 125.6814 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 20 20 20 23 23 21 21 21 22 22 22 1 1 1 7 7 7 8 8 8 1 1 1 6 6 6 8 8 8 1 1 1 6 6 6 7 7 7 4 4 5 5 11 11 5 5 5 12 12 12 13 13 1 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 10 10 6 6 6 6 6 6 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 10 10 10 10 10 10 9 9 9 9 9 9 9 9 6 7 8 3 6 5 10 11 5 10 11 4 10 11 4 10 11 4 10 11 9 12 13 9 12 13 9 12 13 14 15 16 14 15 16 14 15 16 2 3 2 3 2 3 17 18 19 17 18 19 17 18 -65.0591 58.6261 176.8643 0.063 179.9308 50.5491 173.3751 -70.519 -81.6509 41.1751 157.281 -57.8286 -178.6559 64.5935 -179.1847 59.988 -56.7626 55.0094 -65.8179 177.4315 -65.2587 58.2492 172.0303 53.9384 177.4464 -68.7725 -179.5233 -56.0154 57.7657 178.4811 -61.7407 58.6838 64.2357 -175.986 -55.5615 -63.4431 56.3351 176.7596 139.6692 -40.4689 -94.2251 85.6368 22.2132 -157.9249 178.2672 59.8558 -62.7721 55.8781 -62.5333 174.8388 -59.6935 -178.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.1347 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.870710 0.000000 4.844931 2.239957 0.000000 3.171938 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0.09677 0.13752 -0.22713 0.19616 1.07274 0.91692 -0.46013 -0.33944 -1.39196 0.31549 -0.53144 -0.13276 0.28017 -0.02472 -0.13354 -0.02255 0.30562 -0.39904 0.51693 0.08246 0.23374 -0.05640 0.02322 -0.01485 -0.30427 0.50877 0.30256 0.07959 -0.40703 -0.36195 -0.00993 0.01637 0.01704 -0.03902 0.00226 0.03028 0.03778 -0.06696 0.00428 -0.01533 -0.00686 0.00241 0.00166 -0.00861 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 N 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 H 1S 2S 12 H 1S 2S 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 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 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 N 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 H 1S|2S|12 H 1S|2S|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 0.74101 1.22741 0.97682 1.00909 1.06240 0.88788 1.79988 1.79713 1.80106 0.21136 0.21116 0.21087 0.71208 0.68594 0.73126 0.64074 0.59229 0.67786 1.13232 0.85941 0.95101 0.87923 1.16445 1.06520 1.23482 0.40148 0.27973 0.45767 1.13245 0.85921 0.97414 0.82537 1.10902 1.24109 1.06467 0.32417 0.42137 0.25203 1.15937 0.83098 0.84121 0.79443 1.13130 0.91621 1.01792 0.42221 0.17917 0.24701 1.17445 0.81391 0.71475 0.66511 0.82012 0.87660 0.85861 0.08531 0.13361 0.06442 1.17437 0.81402 0.72754 0.60607 0.85060 0.83431 0.90393 0.06317 0.02521 0.20596 1.17428 0.81421 0.72209 0.60876 0.92156 0.85406 0.88807 0.20821 0.05239 0.12038 1.17419 0.81428 0.71978 0.69907 0.94314 0.90753 0.88069 0.23780 0.19056 0.15230 1.17419 0.81432 0.72145 0.70035 0.93655 0.89825 0.89425 0.22942 0.18474 0.17247 1.17463 0.81376 0.81389 0.21808 0.83818 0.79638 0.81518 0.13970 0.11208 0.10361 0.50308 0.20807 0.50926 0.25852 0.51081 0.27106 0.50488 0.22565 0.50998 0.24748 0.51239 0.26803 0.51288 0.25967 0.51644 0.27916 0.51046 0.22227 0.50721 0.40464 0.50133 0.21551 0.50654 0.21729 0.47213 0.15352 -1.1801 1.7086 0.0972 2.0788 -73.3476 -63.9534 -71.0591 0.7455 0.7801 -0.2472 -3.8943 5.5000 -1.6057 0.7455 0.7801 -0.2472 67.8667 18.3443 26.2425 42.3920 33.7237 2.5467 4.7527 2.5043 13.1737 -1.2516 -1088.3484 -696.4244 -406.8918 -49.7509 -26.6720 -64.2256 -1.0774 -19.4667 -9.1673 -283.8786 -259.0499 -197.3085 -14.5345 -12.0478 -22.3048 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.1347 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960392 0.000000 5.013505 2.317420 0.000000 3.206599 3.542984 2.827688 0.000000 1.940325 3.321978 3.309793 2.590978 0.000000 2.837369 2.433649 2.477944 1.464744 1.596513 0.000000 2.871526 3.252451 3.961742 3.958148 1.552202 2.637807 0.000000 2.755847 4.158728 3.286313 3.077149 1.542669 2.598710 2.540588 0.000000 3.424726 3.347042 4.805117 4.564713 2.649457 3.184630 1.543735 3.973490 0.000000 4.243049 1.397735 1.251422 2.400067 2.565198 1.529929 3.100544 3.115243 3.696239 0.000000 2.995116 2.449067 3.293687 2.109311 2.191496 1.103915 2.824012 3.521183 2.789944 2.139979 0.000000 2.981072 4.325706 4.823940 4.738854 2.155194 3.563806 1.106899 2.707136 2.176713 4.101368 3.807307 0.000000 3.843087 2.814133 3.477026 4.265585 2.160170 2.918621 1.110444 2.725700 2.170122 2.798194 3.257348 1.774359 0.000000 3.775459 3.814434 2.674920 3.444175 2.185837 2.875047 2.813404 1.104887 4.272684 2.804460 3.862526 3.099389 2.537738 0.000000 2.918354 5.029171 4.312524 4.082122 2.187440 3.560120 2.757792 1.103846 4.227430 4.124469 4.355931 2.458278 3.037274 1.792045 0.000000 2.904365 4.711405 3.457294 2.733819 2.201918 2.824795 3.513394 1.103678 4.829306 3.469936 3.813091 3.715567 3.758068 1.785355 1.789020 0.000000 4.368213 3.929070 5.522133 5.618257 3.574623 4.201555 2.178544 4.718754 1.105333 4.485234 3.839138 2.480042 2.495516 4.895560 4.820550 5.674475 0.000000 3.032725 4.193386 5.544446 4.738447 2.949651 3.540677 2.209872 4.349327 1.106172 4.400515 2.997491 2.559775 3.108236 4.880500 4.510640 5.078688 1.776709 0.000000 3.917947 2.597593 4.418493 4.294992 2.969189 2.915599 2.207242 4.364902 1.103013 3.223075 2.300352 3.107649 2.527726 4.537396 4.851233 5.121260 1.779320 1.797623 0.000000 1.386294 4.772741 5.411905 3.588592 2.509420 2.990599 2.975843 3.789648 2.842416 4.397456 2.620275 3.281850 4.018051 4.658134 4.047056 4.079133 3.804208 2.149260 3.208889 0.000000 2.719339 4.400131 3.804142 1.025369 2.784732 2.089439 4.239654 3.283849 4.799701 3.328682 2.511953 4.871068 4.762239 3.919575 4.125448 2.792122 5.888953 4.745902 4.671094 3.180235 0.000000 3.853722 3.835897 2.447222 1.025062 3.024951 2.099020 4.408613 3.013482 5.240787 2.511621 2.969079 5.130282 4.530264 3.171544 4.058863 2.480670 6.237219 5.534317 5.004295 4.459317 1.721381 0.000000 5.873456 0.996764 2.391791 4.269256 4.132636 3.298670 3.981237 4.742081 4.146576 1.966411 3.424387 4.991701 3.317145 4.189297 5.601346 5.293548 4.562644 5.074232 3.421174 5.753067 5.199441 4.379644 0.000000 1.4215771 0.8929360 0.7121401 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3937 LenP2D= 13595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.58D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -838.765126023327 -838.778636051388 -0.013510028061 -838.968455561110 -0.189819509722 -838.814177185946 0.154278375164 -839.028348030331 -0.214170844385 -839.043480890363 -0.015132860032 -839.043825631873 -0.000344741510 -839.043850413405 -0.000024781532 -839.043852323934 -0.000001910529 -839.043948853119 -0.000096529185 -839.043949039110 -0.000000185991 -839.043949025841 0.000000013269 -839.043949079455 -0.000000053614 -839.043949079856 -0.000000000401 -839.043949080139 -0.000000000283 -839.043949080171 -0.000000000032 -839.043949080170 0.000000000001 -839.043949080 17 8.363991703223e+02 -3.354360962859e+03 9.900549062238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.64283210e-01 6.72225301e-01 3.82535493e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.021587216 -0.031188674 -0.006755743 0.000835823 0.023316102 -0.019781756 0.032982063 -0.027556445 0.056526718 -0.003588116 0.003505884 0.000618759 0.001562603 0.006068309 0.002900914 0.010702753 0.004106723 -0.011525598 -0.002255025 0.007713130 0.013495121 0.008334706 -0.005500215 0.016175687 0.003031101 0.010812903 -0.003169116 -0.028011676 0.017738740 -0.045736932 0.005638924 -0.008963448 0.015328875 0.002513363 -0.003000085 -0.002204190 0.000952352 -0.001060070 -0.002005982 0.000268018 0.001979280 -0.001281853 -0.004846285 0.001781089 -0.000699146 0.000013360 -0.004535981 -0.003569717 -0.002900984 0.003158101 0.002377536 -0.004633862 -0.001643588 -0.004448089 0.001108823 0.000104697 -0.000883965 -0.003166383 0.011230773 -0.007793709 -0.005401737 -0.001647348 -0.009115406 0.007923579 -0.003638621 0.008348881 0.000523816 -0.002781255 0.003198711 0.056526718 0.013577840 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -839.057877610722 -839.057908582308 -0.000030971586 -839.057908214820 0.000000367488 -839.057908808521 -0.000000593701 -839.057908896713 -0.000000088191 -839.057908913295 -0.000000016582 -839.057908913737 -0.000000000442 -839.057908913742 -0.000000000005 -839.057908913744 -0.000000000003 -839.057908914 9 8.358105327658e+02 -3.327935427875e+03 9.772097004631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 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 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 -88.080699 -18.824887 -18.779727 -13.975830 -10.048903 -9.959509 -9.957682 -9.907538 -9.894637 -9.889327 -7.682757 -5.705774 -5.701338 -5.691714 -1.030694 -0.949929 -0.820768 -0.750173 -0.674343 -0.663065 -0.646229 -0.576621 -0.559989 -0.501809 -0.474756 -0.444725 -0.431592 -0.413809 -0.399388 -0.391779 -0.390951 -0.378777 -0.366563 -0.343245 -0.333218 -0.331421 -0.311651 -0.304643 -0.301930 -0.288270 -0.282697 -0.245845 -0.210724 -0.182794 -0.068732 -0.006392 0.012364 0.026870 0.069214 0.094534 0.100270 0.113510 0.119288 0.124901 0.138612 0.148006 0.156822 0.165532 0.176101 0.179679 0.185122 0.194319 0.198664 0.204902 0.224552 0.231769 0.248039 0.261676 0.278885 0.306506 0.319820 0.333609 0.342760 0.362781 0.365680 0.398834 0.406976 0.423838 0.453183 0.460200 0.467128 0.478315 0.481470 0.488288 0.519845 0.532821 0.550504 0.593577 0.605118 0.622089 0.640264 0.663682 0.701607 0.729928 0.756978 0.810332 0.814338 0.829376 0.840760 0.880076 0.923003 0.938725 0.974303 0.996050 1.005364 1.024167 1.030418 1.079556 1.082208 1.115639 1.133567 1.180161 1.181000 1.229909 1.256534 1.287194 1.356245 1.470457 1.607893 1.747802 5.146202 5.169524 5.190504 7.409721 22.388824 22.503544 22.605924 22.625787 22.640162 22.658408 31.503894 41.447335 41.540377 191.642754 121.096052 29.115757 29.116897 22.048573 15.956796 15.961218 15.958505 15.958014 15.956011 15.957202 18.391146 17.451610 17.458768 17.472207 2.509957 2.848547 1.715252 1.565657 1.569088 1.793295 1.745496 1.532009 1.737902 1.541146 1.322700 1.241946 2.008133 1.377349 1.554534 1.275945 1.229363 1.544329 1.481192 1.931422 1.196696 1.286395 1.372800 1.272690 1.317924 2.320860 1.793212 2.359570 1.867447 1.693655 2.313053 1.795357 1.765261 1.564579 1.353543 1.203880 1.199357 1.236897 1.724610 1.271040 1.544243 1.429714 1.641838 1.163958 1.242666 1.263486 1.087498 1.456113 1.611451 1.271986 1.295613 1.599152 1.550680 1.755033 1.472046 1.636446 1.838538 1.960098 1.567065 2.014066 1.868211 2.183466 2.108620 1.959581 2.240337 2.611456 2.158021 2.299918 2.168615 2.606786 2.245019 1.877140 2.051035 2.705729 2.547587 2.356247 2.241650 2.466551 2.447600 2.468228 2.850463 2.643694 2.674126 2.665072 2.972672 2.925593 2.945266 2.967360 2.708099 2.923991 2.822352 2.791048 2.998552 2.799616 3.059254 2.636056 2.716254 2.721583 2.822662 2.902780 2.796623 2.891966 2.870362 3.493463 4.842598 5.205786 13.844456 13.895965 13.880968 29.697770 57.409176 57.410377 57.401404 57.391469 57.390411 57.375492 80.071886 105.854063 105.840026 495.177879 8.358105327658D+02 PT1186.400S 2018-02-20T16:32:30.000+01:00 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 S O O N C C C C C C H H H H H H H H H H H H H 0.023780 -0.425329 -0.203525 -0.539798 -0.206886 -0.205182 -0.363998 -0.719330 -0.725987 0.174501 0.288845 0.232221 0.218131 0.269465 0.242543 0.219574 0.227456 0.204401 0.267276 0.088151 0.283162 0.276174 0.374354 0.00000 -9.95951 -9.95768 -9.90754 -9.89464 -9.88933 -7.68276 -5.70577 -5.70134 -5.69171 -1.03069 -0.94993 -0.82077 -0.75017 -0.67434 -0.66307 -0.64623 -0.57662 -0.55999 -0.50181 -0.47476 -0.44473 -0.43159 -0.41381 -0.39939 -0.39178 -0.39095 -0.37878 -0.36656 -0.34324 -0.33322 -0.33142 -0.31165 -0.30464 -0.30193 -0.28827 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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 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 -88.08070 -18.82489 -18.77973 -13.97583 -10.04890 -9.95951 -9.95768 -9.90754 -9.89464 -9.88933 -7.68276 -5.70577 -5.70134 -5.69171 -1.03069 -0.94993 -0.82077 -0.75017 -0.67434 -0.66307 -0.64623 -0.57662 -0.55999 -0.50181 -0.47476 -0.44473 -0.43159 -0.41381 -0.39939 -0.39178 -0.39095 -0.37878 -0.36656 -0.34324 -0.33322 -0.33142 -0.31165 -0.30464 -0.30193 -0.28827 -0.28270 -0.24585 -0.21072 -0.18279 -0.06873 -0.00639 0.01236 0.02687 0.06921 0.09453 0.10027 0.11351 0.11929 0.12490 0.13861 0.14801 0.15682 0.16553 0.17610 0.17968 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 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 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 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 N 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 H 1S|2S|12 H 1S|2S|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 0.74104 1.22736 0.97754 1.00882 1.06627 0.90318 1.80076 1.79859 1.79658 0.21153 0.21123 0.21150 0.71812 0.69903 0.67394 0.71777 0.67326 0.58989 1.13238 0.85934 0.95457 0.89349 1.16952 1.04077 1.23266 0.39650 0.26451 0.47077 1.13254 0.85914 0.97701 0.85247 1.09572 1.24415 1.03507 0.30258 0.41663 0.31553 1.15926 0.83117 0.82703 0.78462 1.05175 0.91624 1.12283 0.29761 0.19118 0.40333 1.17462 0.81389 0.71752 0.68790 0.78138 0.85781 0.83734 0.12246 0.10691 0.07693 1.17438 0.81405 0.73159 0.58094 0.84744 0.83929 0.90286 0.04343 0.03226 0.18761 1.17431 0.81422 0.72368 0.61213 0.92021 0.84769 0.88331 0.16892 0.04500 0.12751 1.17423 0.81428 0.72178 0.69977 0.93193 0.90996 0.87209 0.20999 0.20054 0.14748 1.17423 0.81436 0.72215 0.69945 0.92555 0.89192 0.89201 0.22089 0.18568 0.18427 1.17471 0.81383 0.81281 0.25711 0.84848 0.79153 0.77177 0.13328 0.08797 0.15143 0.51461 0.20998 0.51113 0.26507 0.51198 0.28226 0.50776 0.25065 0.50813 0.26000 0.50801 0.26369 0.51012 0.26744 0.51070 0.28629 0.51022 0.23826 0.49269 0.41057 0.49364 0.22460 0.49513 0.20630 0.47169 0.14925 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 S O O N C C C C C C H H H H H H H H H H H H H -0.026418 -0.414491 -0.230838 -0.585022 -0.176746 -0.153842 -0.316986 -0.682043 -0.710509 0.157093 0.275405 0.223795 0.205756 0.241593 0.231868 0.228298 0.222436 0.203002 0.251521 0.096739 0.281756 0.298572 0.379062 0.00000 -2.80331445e-01 7.84664332e-01 2.57733592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7125 1.9944 0.6551 2.2169 -74.4268 -65.1761 -70.3859 2.0293 1.7178 0.3677 -4.4305 4.8202 -0.3896 2.0293 1.7178 0.3677 70.6188 20.5592 32.4697 41.3929 33.7586 4.4733 6.7106 8.4920 16.2789 1.6563 -1220.7269 -733.7259 -400.0348 -31.0088 -38.3367 -50.9592 -3.3477 -17.5748 -25.8836 -298.0863 -260.8748 -201.9165 -5.9592 -9.2442 -7.8423 0 -839.0579089 7.713E-9 5.512E-5 -3.2939893,3.5836645,-0.2896752,1.5087362,1.2771395,0.273381 C01 [X(C6H13N1O2S1)] -0.2803314 0.7846643 0.2577336 @ 0.000058358 0.000042918 -0.000012278 -0.000015246 0.000108923 0.000001902 0.000009894 0.000072096 0.000032823 -0.000046835 -0.000056611 0.000002589 -0.000012673 -0.000060340 -0.000125379 -0.000010956 0.000098041 0.000210541 -0.000038425 -0.000003218 0.000011940 0.000021004 -0.000068624 0.000007602 0.000030093 0.000037542 0.000018967 -0.000065348 -0.000225368 -0.000121686 -0.000015790 0.000041066 -0.000046466 0.000006457 0.000013422 0.000002062 0.000006119 -0.000002012 -0.000019859 0.000001735 0.000013319 -0.000009782 0.000031022 0.000009340 -0.000021343 -0.000003461 0.000032111 -0.000011156 -0.000026583 -0.000025116 -0.000009366 0.000020712 0.000015845 0.000044120 0.000003398 -0.000003118 0.000018993 -0.000003577 -0.000075891 0.000048028 0.000056042 0.000031663 0.000003511 -0.000015403 0.000027440 -0.000036134 0.000009466 -0.000023427 0.000010371 150.1347 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000259792 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H13NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.1347 0 1 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3888.inp" -scrdir="/scratch/" chk=000259792-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000259792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 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 0 0 0 2 0 0 0 0 0 0 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 (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| 0.000379 0.000113 0.034985 0.012958 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.164553e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 675.8572804232 134 304 134 44 44 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 23 23 23 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 0 150.1347 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960392 0.000000 5.013505 2.317420 0.000000 3.206599 3.542984 2.827688 0.000000 1.940325 3.321978 3.309793 2.590978 0.000000 2.837369 2.433649 2.477944 1.464744 1.596514 0.000000 2.871526 3.252452 3.961742 3.958148 1.552202 2.637808 0.000000 2.755847 4.158728 3.286313 3.077149 1.542669 2.598710 2.540588 0.000000 3.424726 3.347042 4.805116 4.564713 2.649457 3.184630 1.543735 3.973490 0.000000 4.243049 1.397735 1.251422 2.400066 2.565198 1.529928 3.100545 3.115243 3.696239 0.000000 2.995117 2.449067 3.293687 2.109311 2.191496 1.103915 2.824013 3.521183 2.789943 2.139979 0.000000 2.981072 4.325707 4.823941 4.738854 2.155194 3.563807 1.106899 2.707136 2.176714 4.101369 3.807307 0.000000 3.843087 2.814134 3.477025 4.265585 2.160170 2.918621 1.110444 2.725699 2.170122 2.798194 3.257348 1.774359 0.000000 3.775459 3.814434 2.674920 3.444175 2.185837 2.875047 2.813403 1.104888 4.272683 2.804460 3.862526 3.099388 2.537737 0.000000 2.918354 5.029172 4.312524 4.082122 2.187439 3.560121 2.757791 1.103846 4.227430 4.124469 4.355931 2.458277 3.037273 1.792045 0.000000 2.904366 4.711405 3.457293 2.733818 2.201917 2.824795 3.513394 1.103677 4.829305 3.469935 3.813091 3.715567 3.758067 1.785355 1.789021 0.000000 4.368213 3.929070 5.522133 5.618257 3.574623 4.201555 2.178544 4.718755 1.105334 4.485234 3.839138 2.480042 2.495517 4.895561 4.820549 5.674475 0.000000 3.032725 4.193385 5.544445 4.738447 2.949651 3.540677 2.209872 4.349327 1.106172 4.400514 2.997490 2.559775 3.108236 4.880500 4.510639 5.078687 1.776709 0.000000 3.917948 2.597593 4.418493 4.294992 2.969190 2.915600 2.207243 4.364903 1.103013 3.223075 2.300352 3.107650 2.527727 4.537397 4.851233 5.121261 1.779320 1.797623 0.000000 1.386294 4.772742 5.411905 3.588592 2.509421 2.990599 2.975844 3.789648 2.842416 4.397456 2.620275 3.281850 4.018051 4.658134 4.047056 4.079133 3.804208 2.149260 3.208889 0.000000 2.719339 4.400132 3.804142 1.025369 2.784732 2.089439 4.239654 3.283849 4.799700 3.328681 2.511953 4.871068 4.762238 3.919575 4.125448 2.792122 5.888953 4.745901 4.671094 3.180235 0.000000 3.853722 3.835897 2.447222 1.025062 3.024951 2.099020 4.408613 3.013481 5.240786 2.511620 2.969079 5.130282 4.530263 3.171544 4.058863 2.480669 6.237219 5.534316 5.004295 4.459317 1.721381 0.000000 5.873456 0.996764 2.391791 4.269257 4.132636 3.298669 3.981237 4.742080 4.146576 1.966411 3.424386 4.991701 3.317144 4.189297 5.601346 5.293547 4.562644 5.074231 3.421174 5.753067 5.199441 4.379643 0.000000 C6H13NO2S 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 0 150.1347 AuxInfo=1/0/N:9,8,7,6,10,5,4,2,3,1/CRV:5.3,9.1/rA:23SOO1NCCCCCC3HHHHHHHHHHHHH/rB:;;;s1;s4s5;s5;s5;s7;s2s3s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s1;s4;s4;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4215772 0.8929359 0.7121401 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= 4095 NPrTT= 19949 LenC2= 3937 LenP2D= 13595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.58D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -838.775733915437 -838.753954710531 0.021779204906 -838.947888735975 -0.193934025444 -838.660377300662 0.287511435312 -839.031080607611 -0.370703306948 -839.056391502592 -0.025310894981 -839.057730521574 -0.001339018982 -839.057784568818 -0.000054047244 -839.057789092377 -0.000004523559 -839.057951296352 -0.000162203975 -839.057951398113 -0.000000101761 -839.057951479739 -0.000000081626 -839.057951561059 -0.000000081319 -839.057951593681 -0.000000032623 -839.057951593915 -0.000000000233 -839.057951593927 -0.000000000013 -839.057951593952 -0.000000000024 -839.057951594 17 8.358103851782e+02 -3.327935285651e+03 9.772096684557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147429. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.29D+02 4.36D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 3.69D+01 1.70D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 5.99D-02 3.67D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 2.54D-05 4.71D-04. 35 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 2.32D-09 6.00D-06. 4 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.78D-13 5.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.664 3.066 97.008 8.466 -3.794 81.211 178.916 4.827 164.415 25.772 -16.557 142.897 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776.700S 2018-02-20T16:35:51.000+01:00 -88.08071 -18.82489 -18.77974 -13.97581 -10.04890 -9.95951 -9.95767 -9.90754 -9.89464 -9.88933 -7.68276 -5.70578 -5.70134 -5.69172 -1.03069 -0.94993 -0.82076 -0.75017 -0.67435 -0.66306 -0.64623 -0.57662 -0.55999 -0.50181 -0.47475 -0.44472 -0.43159 -0.41381 -0.39939 -0.39178 -0.39095 -0.37878 -0.36656 -0.34325 -0.33322 -0.33143 -0.31165 -0.30464 -0.30194 -0.28827 -0.28270 -0.24585 -0.21072 -0.18278 -0.06873 -0.00640 0.01236 0.02688 0.06922 0.09454 0.10027 0.11351 0.11930 0.12489 0.13862 0.14799 0.15683 0.16553 0.17610 0.17968 0.18512 0.19431 0.19866 0.20490 0.22456 0.23178 0.24804 0.26168 0.27889 0.30652 0.31983 0.33361 0.34280 0.36278 0.36569 0.39885 0.40698 0.42384 0.45319 0.46019 0.46712 0.47831 0.48146 0.48829 0.51984 0.53283 0.55050 0.59358 0.60512 0.62208 0.64026 0.66369 0.70161 0.72993 0.75698 0.81036 0.81434 0.82936 0.84076 0.88006 0.92302 0.93872 0.97430 0.99606 1.00536 1.02417 1.03042 1.07955 1.08222 1.11564 1.13356 1.18016 1.18099 1.22991 1.25651 1.28722 1.35623 1.47046 1.60792 1.74780 5.14617 5.16945 5.19051 7.40970 22.38883 22.50354 22.60593 22.62579 22.64015 22.65840 31.50391 41.44733 41.54037 191.64274 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 S O O N C C C C C C H H H H H H H H H H H H H -0.026418 -0.414518 -0.230841 -0.585039 -0.176902 -0.153584 -0.316920 -0.682106 -0.710644 0.157087 0.275319 0.223782 0.205736 0.241626 0.231861 0.228352 0.222472 0.203033 0.251554 0.096771 0.281754 0.298563 0.379062 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O N C C C C C C 0.070352 -0.035456 -0.230841 -0.004721 -0.176902 0.121735 0.112598 0.019733 -0.033584 0.157087 0.00000 -1.89498325e-02 8.42538345e-01 2.25787863e-01 1.05663833e+02 3.06630141e+00 9.70075239e+01 8.46567309e+00 -3.79440975e+00 8.12111246e+01 -7.0429 0.0021 0.0025 0.0028 13.0488 19.3887 36.9119 98.6291 117.1534 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 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 36.7268 98.5565 117.0657 150.7638 203.3873 207.1725 221.8095 238.7396 251.6741 271.4271 295.4990 301.0927 340.6973 352.5384 373.2141 449.7133 494.8316 535.0574 599.6153 629.5500 645.7768 693.0210 780.8628 796.4449 809.9396 854.2408 880.6342 1007.5497 1032.5862 1049.6590 1055.6493 1105.9079 1124.0888 1159.0233 1176.0536 1197.4181 1254.1383 1280.7600 1310.1177 1345.7242 1380.3270 1391.5378 1400.2422 1449.1509 1466.8068 1478.1620 1480.5564 1494.5996 1610.3278 1663.1509 2430.2518 2967.4259 2983.5099 2991.2774 3031.3253 3036.6630 3068.4993 3087.9114 3093.9780 3095.8572 3448.9028 3498.3795 3584.3942 6.5731 5.2288 2.1330 3.5245 1.5249 2.3674 1.4072 1.7016 1.8643 2.0774 2.1985 3.9436 3.3418 1.1441 3.1664 3.2261 3.3712 2.9182 1.5668 1.6730 2.3101 2.5632 2.2930 1.5923 1.3266 2.4285 2.2418 1.3461 1.9411 1.9460 2.9489 2.4014 1.7142 1.8810 2.4769 2.4199 1.6117 1.1965 1.2692 1.4960 1.6260 1.2013 1.2396 1.0757 1.0510 1.0478 1.0492 1.0445 1.3156 3.5713 1.0379 1.0632 1.0374 1.0355 1.0965 1.0853 1.0978 1.0991 1.0998 1.0995 1.0440 1.0637 1.0988 0.0052 0.0299 0.0172 0.0472 0.0372 0.0599 0.0408 0.0571 0.0696 0.0902 0.1131 0.2106 0.2285 0.0838 0.2599 0.3844 0.4864 0.4922 0.3319 0.3907 0.5676 0.7253 0.8238 0.5951 0.5127 1.0441 1.0243 0.8051 1.2194 1.2633 1.9362 1.7304 1.2762 1.4888 2.0184 2.0443 1.4936 1.1564 1.2836 1.5962 1.8253 1.3705 1.4320 1.3310 1.3323 1.3488 1.3551 1.3748 2.0100 5.8202 3.6118 5.5162 5.4404 5.4592 5.9363 5.8964 6.0903 6.1745 6.2032 6.2088 7.3170 7.6704 8.3174 1.7070 0.3861 0.2799 0.7972 1.8882 7.3493 3.1923 1.5379 9.0881 4.1091 8.5612 0.6333 1.6394 42.7551 16.1509 4.5211 1.4044 83.9789 13.9772 295.7931 75.8076 95.2383 17.1591 8.7748 2.9720 6.3663 1.0719 8.4391 38.6145 54.3886 197.1271 3.1811 11.2347 2.9062 8.9633 7.2667 2.9353 2.9463 12.2385 5.4739 36.7939 19.6314 24.7353 4.1982 15.9116 6.9391 7.6845 10.8765 145.0834 126.4579 25.3190 27.1085 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