Gaussian 09 GINC-KIMIK2062 CBGUSER 000095467 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.06119999999999 0 1 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12044.inp" -scrdir="/scratch/" chk=000095467.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 11 11 7 10 6 21 8 22 9 23 10 7 8 12 13 14 15 16 10 11 17 18 19 20 1.4312 1.3656 1.4294 0.9726 1.4237 0.9725 1.4192 0.9726 1.2242 1.5245 1.5231 1.0957 1.097 1.0962 1.0943 1.0946 1.5152 1.5187 1.0943 1.0945 1.0952 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 8 9 2 2 2 7 7 8 1 1 1 6 6 13 3 3 3 6 6 15 4 4 4 10 10 11 1 1 5 9 9 9 18 18 19 1 2 3 4 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 11 11 11 11 11 11 10 21 22 23 7 8 12 8 12 12 6 13 14 13 14 14 6 15 16 15 16 16 10 11 17 11 17 17 5 9 9 18 19 20 19 20 20 115.5334 107.3699 107.5058 108.1948 108.7091 107.9808 106.5805 111.4457 110.9424 110.9887 109.83 108.2118 109.2739 109.91 110.0903 109.4937 108.9405 108.6267 107.1728 111.8188 111.2162 108.9243 108.6645 108.1079 107.7898 111.4092 109.1166 111.6378 125.7963 109.6722 124.5188 111.5402 110.6042 111.1057 108.5744 107.8982 106.952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 21 21 21 22 22 22 23 23 23 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 11 11 17 17 4 4 4 10 10 10 17 17 17 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 10 10 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 13 14 5 9 7 8 12 6 15 16 10 11 17 1 13 14 1 13 14 1 13 14 3 15 16 3 15 16 3 15 16 1 5 1 5 1 5 18 19 20 18 19 20 18 19 20 -179.9995 -60.0163 59.141 0.001 -178.7474 -57.2318 -178.2794 62.4099 -61.2959 60.7321 178.2728 65.6927 -55.3599 -176.181 60.8843 -58.0602 -178.7497 179.7786 60.8341 -59.8554 -56.0007 -174.9452 64.3653 -61.8708 178.0545 56.0382 178.8013 58.7266 -63.2898 54.6067 -65.468 172.5157 176.5526 -2.2154 -64.4469 116.7851 59.2694 -119.4986 -176.2607 -55.3132 63.3074 64.4073 -174.6452 -56.0247 -57.8666 63.081 -178.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 138 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= 20770 LenC2= 3778 LenP2D= 12973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.32D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00322 0.00450 0.00519 0.00636 0.00984 0.01303 0.01354 0.02158 0.03980 0.04640 0.04801 0.05187 0.05235 0.05412 0.05603 0.05659 0.05781 0.05895 0.06050 0.07085 0.08052 0.11054 0.11828 0.13422 0.13849 0.15350 0.15962 0.16022 0.16078 0.16224 0.16392 0.17625 0.18011 0.19727 0.19956 0.21535 0.22145 0.22738 0.24722 0.26158 0.30112 0.30141 0.30700 0.31030 0.34032 0.34088 0.34113 0.34192 0.34241 0.34261 0.34279 0.34324 0.34342 0.38334 0.41133 0.42277 0.44947 0.47352 0.52834 0.52884 0.53496 0.89605 RFO step: Lambda=-5.94300893D-08. 1 2 3 0.00227331 0.00000410 0.00000000 0.00000249 0.00000021 0.00000021 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 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 2.83259 2.62103 2.76601 1.87467 2.76196 1.87241 2.75615 1.88169 2.36963 2.89781 2.90775 2.10716 2.08722 2.08774 2.10336 2.08225 2.89482 2.92431 2.08683 2.08724 2.08329 2.08697 2.03180 1.88763 1.91016 1.88594 1.92943 1.87664 1.92582 1.93164 1.88647 1.91416 1.83756 1.88984 1.89775 1.95138 1.97149 1.91215 1.98461 1.93565 1.82768 1.90772 1.90147 1.90380 1.90785 1.94437 1.86485 1.92989 1.90168 1.91366 2.16131 1.96067 2.16094 1.94187 1.89152 1.93602 1.90124 1.90224 1.88993 3.08340 -1.11020 0.96616 -0.02784 3.08990 -0.99877 -3.10912 1.08707 -0.98548 1.17277 -3.05923 0.43465 -1.70342 2.49000 1.03433 -1.01396 3.10275 3.11165 1.06336 -1.10312 -1.07508 -3.12337 0.99334 -1.27125 2.83858 0.75977 2.90298 0.72962 -1.34919 0.82316 -1.35020 2.85418 2.85070 -0.31474 -1.28578 1.83196 0.81861 -2.34683 -3.02649 -0.93658 1.13598 1.13136 -3.06191 -0.98935 -0.96587 1.12404 -3.08658 -0.00001 -0.00004 0.00000 0.00000 -0.00002 0.00000 0.00010 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00008 -0.00004 -0.00007 0.00000 -0.00005 0.00027 -0.00007 -0.00018 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00011 -0.00008 -0.00010 0.00004 0.00000 0.00003 0.00006 0.00010 0.00012 -0.00001 -0.00003 -0.00003 -0.00008 0.00008 0.00014 -0.00009 0.00003 0.00010 0.00000 -0.00022 -0.00003 0.00013 -0.00009 0.00001 0.00010 0.00000 0.00007 -0.00008 0.00005 -0.00026 -0.00006 -0.00008 0.00008 0.00028 0.00005 -0.00011 0.00004 0.00037 0.00010 -0.00020 -0.00012 -0.00013 -0.00001 0.00169 0.00150 0.00171 -0.00002 -0.00039 0.00038 0.00032 0.00049 -0.00024 -0.00031 -0.00034 0.00304 0.00328 0.00313 -0.00005 -0.00007 -0.00005 -0.00005 -0.00007 -0.00005 -0.00002 -0.00004 -0.00002 0.00104 0.00110 0.00115 0.00104 0.00110 0.00115 0.00087 0.00093 0.00098 -0.00175 -0.00212 -0.00210 -0.00246 -0.00175 -0.00212 -0.00043 -0.00030 -0.00038 -0.00026 -0.00013 -0.00021 -0.00048 -0.00035 -0.00043 0.00006 0.00008 0.00002 0.00004 -0.00007 0.00001 0.00010 0.00004 0.00000 0.00006 -0.00005 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00012 0.00005 -0.00005 0.00002 -0.00002 -0.00001 -0.00005 -0.00008 -0.00011 -0.00005 -0.00002 0.00007 0.00008 -0.00009 0.00002 -0.00007 -0.00002 0.00006 -0.00009 0.00014 -0.00004 -0.00006 0.00001 0.00009 -0.00010 -0.00012 0.00007 0.00005 -0.00018 0.00015 -0.00019 -0.00009 0.00016 0.00015 0.00002 -0.00011 0.00008 0.00010 -0.00009 0.00001 -0.00001 0.00003 -0.00005 0.00238 0.00257 0.00248 -0.00040 -0.00048 0.00014 0.00022 0.00021 -0.00030 -0.00038 -0.00033 0.00014 0.00028 0.00013 0.00020 0.00006 0.00006 0.00022 0.00008 0.00008 0.00010 -0.00004 -0.00004 0.00079 0.00075 0.00072 0.00081 0.00078 0.00075 0.00088 0.00085 0.00082 -0.00001 -0.00010 -0.00001 -0.00009 0.00023 0.00015 -0.00010 -0.00010 -0.00021 0.00010 0.00009 -0.00002 -0.00015 -0.00015 -0.00026 0.00002 0.00016 -0.00003 -0.00003 -0.00007 -0.00004 0.00037 -0.00003 -0.00018 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00015 0.00006 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00006 -0.00004 0.00004 0.00000 0.00000 0.00016 -0.00016 0.00001 0.00016 -0.00009 -0.00008 -0.00007 0.00007 -0.00008 0.00010 0.00000 -0.00013 0.00014 -0.00003 -0.00013 -0.00011 -0.00025 -0.00016 0.00024 0.00043 0.00008 -0.00022 0.00013 0.00046 0.00001 -0.00019 -0.00013 -0.00010 -0.00007 0.00407 0.00407 0.00420 -0.00042 -0.00087 0.00053 0.00053 0.00070 -0.00054 -0.00069 -0.00067 0.00318 0.00356 0.00326 0.00015 -0.00001 0.00001 0.00017 0.00001 0.00003 0.00008 -0.00008 -0.00006 0.00183 0.00185 0.00187 0.00186 0.00188 0.00190 0.00176 0.00178 0.00180 -0.00176 -0.00221 -0.00211 -0.00255 -0.00152 -0.00197 -0.00053 -0.00040 -0.00059 -0.00016 -0.00004 -0.00023 -0.00063 -0.00051 -0.00069 2.83261 2.62119 2.76599 1.87465 2.76190 1.87237 2.75652 1.88165 2.36945 2.89784 2.90774 2.10717 2.08721 2.08773 2.10336 2.08224 2.89480 2.92428 2.08668 2.08729 2.08328 2.08699 2.03181 1.88765 1.91017 1.88588 1.92938 1.87668 1.92581 1.93164 1.88664 1.91401 1.83757 1.89000 1.89766 1.95131 1.97142 1.91223 1.98453 1.93575 1.82769 1.90759 1.90161 1.90377 1.90772 1.94426 1.86460 1.92973 1.90192 1.91409 2.16139 1.96045 2.16107 1.94233 1.89153 1.93583 1.90110 1.90214 1.88987 3.08747 -1.10613 0.97036 -0.02826 3.08903 -0.99824 -3.10859 1.08777 -0.98602 1.17208 -3.05990 0.43783 -1.69986 2.49325 1.03448 -1.01397 3.10276 3.11182 1.06337 -1.10309 -1.07500 -3.12345 0.99328 -1.26942 2.84043 0.76165 2.90484 0.73150 -1.34728 0.82492 -1.34842 2.85599 2.84894 -0.31695 -1.28789 1.82941 0.81708 -2.34881 -3.02702 -0.93698 1.13539 1.13119 -3.06196 -0.98958 -0.96651 1.12353 -3.08728 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000014 0.008033 0.002274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.287695e-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 3 4 4 5 6 6 6 7 7 8 8 9 9 9 11 11 11 7 10 6 21 8 22 9 23 10 7 8 12 13 14 15 16 10 11 17 18 19 20 1.4989 1.387 1.4637 0.992 1.4616 0.9908 1.4585 0.9957 1.254 1.5335 1.5387 1.1151 1.1045 1.1048 1.113 1.1019 1.5319 1.5475 1.1043 1.1045 1.1024 1.1044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 8 9 2 2 2 7 7 8 1 1 1 6 6 13 3 3 3 6 6 15 4 4 4 10 10 11 1 1 5 9 9 9 18 18 19 1 2 3 4 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 11 11 11 11 11 11 10 21 22 23 7 8 12 8 12 12 6 13 14 13 14 14 6 15 16 15 16 16 10 11 17 11 17 17 5 9 9 18 19 20 19 20 20 116.4137 108.1534 109.4439 108.0565 110.548 107.5235 110.3411 110.6748 108.087 109.6735 105.2843 108.2801 108.733 111.806 112.9583 109.5583 113.7099 110.9046 104.7186 109.3042 108.9464 109.0797 109.312 111.4044 106.8481 110.5746 108.9584 109.6446 123.8339 112.3383 123.8128 111.2608 108.3758 110.9258 108.9329 108.9904 108.2853 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 10 10 10 7 7 21 21 21 22 22 22 23 23 23 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 11 11 17 17 4 4 4 10 10 10 17 17 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 7 7 10 10 6 6 6 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 6 13 14 5 9 7 8 12 6 15 16 10 11 17 1 13 14 1 13 14 1 13 14 3 15 16 3 15 16 3 15 16 1 5 1 5 1 5 18 19 20 18 19 20 18 19 176.666 -63.6099 55.3568 -1.5952 177.0381 -57.2252 -178.1395 62.2844 -56.4639 67.1948 -175.2809 24.9034 -97.5986 142.6662 59.2627 -58.0958 177.7744 178.2843 60.9258 -63.2039 -61.5975 -178.9561 56.9142 -72.8371 162.6387 43.5319 166.3284 41.8041 -77.3027 47.1637 -77.3606 163.5326 163.3331 -18.0333 -73.6699 104.9636 46.9028 -134.4637 -173.4053 -53.662 65.087 64.822 -175.4347 -56.6857 -55.3405 64.4028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.06119999999999 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822292 0.000000 4.817965 2.796997 0.000000 3.579565 6.236614 8.387211 0.000000 2.306328 4.787846 6.451543 2.684609 0.000000 2.419257 1.429394 2.398829 5.992480 4.218048 0.000000 1.431201 2.401099 3.756636 4.747742 2.714974 1.524513 0.000000 3.772076 2.388966 1.423680 7.256678 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0.12009 0.17845 0.40770 0.31821 0.18096 -0.29061 0.24646 0.00733 0.88340 0.10833 -0.27108 0.26297 -0.16404 -0.12464 -0.20533 0.19790 -0.06441 0.15829 -0.28201 -0.29144 0.07303 0.47776 -0.03674 0.06847 0.00724 0.00293 -0.00181 -0.00047 -0.00282 -0.01387 -0.01003 0.00949 0.01381 0.00709 0.00390 0.00003 -0.00004 0.00057 0.00000 0.00003 0.00002 0.00062 0.00000 0.00013 0.00011 0.00019 -0.00477 0.00365 0.00321 0.00736 0.00006 0.01250 -0.01753 -0.00301 0.04023 0.03368 -0.04317 -0.06343 0.01693 -0.02435 0.08223 -0.01253 -0.07145 -0.01514 -0.01510 -0.00537 -0.03514 -0.02818 -0.01113 -0.05297 -0.00573 -0.00385 -0.09983 -0.01685 -0.00553 -0.03790 0.00257 0.00432 -0.00435 -0.01137 0.16284 0.80670 -0.59732 -0.46228 0.28700 -0.45424 -0.23974 0.52471 -0.02637 0.70361 0.09205 0.19875 -0.01915 0.14940 -0.27182 0.02209 -0.56557 0.10576 -0.23781 -0.18019 0.05969 -0.09210 -0.26097 -0.11926 0.29536 0.15509 0.06885 -0.15746 -0.01762 -0.01278 -0.00045 -0.37150 -0.17103 0.56455 -0.32899 0.12000 0.33762 -0.18949 0.00660 0.08234 -0.09112 0.18873 -0.10957 -0.00748 0.12384 -0.08667 0.03840 -0.20520 0.23190 -0.19641 -0.35855 -0.40128 -0.49236 -1.63571 0.00929 -0.20693 -0.51463 -0.67327 -0.02746 0.49379 0.14384 -0.06374 -0.50020 -0.19580 0.27540 -0.54439 -0.35631 0.00390 0.60215 0.21802 -0.02409 0.08731 -0.00100 0.32958 -0.08599 -0.33401 0.05445 -0.06308 -0.01516 -0.00759 -0.01274 0.00156 -0.00236 -0.01008 -0.01573 0.00630 0.00393 0.00430 0.01137 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 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 1.13228 0.85937 0.94407 0.87448 0.99711 1.21040 1.25636 0.13194 0.40194 0.44777 1.13230 0.85950 0.94434 0.90879 1.15452 1.05686 1.25057 0.35483 0.28738 0.46673 1.13231 0.85951 0.94794 0.89229 1.15008 1.26298 1.04811 0.40317 0.44698 0.24806 1.13228 0.85954 0.94464 0.89407 1.10197 1.29328 1.07455 0.35812 0.47378 0.27231 1.13251 0.85917 0.97847 0.84104 1.30855 1.06016 1.02209 0.43015 0.22744 0.33684 1.17438 0.81404 0.74712 0.52952 0.90826 0.77958 0.89308 0.09510 0.05907 0.12360 1.17430 0.81416 0.74758 0.59751 0.76902 0.89316 0.96952 0.00680 0.12628 0.19435 1.17432 0.81421 0.74528 0.58980 0.77725 0.87971 0.96796 0.06129 0.10464 0.23180 1.17433 0.81405 0.74632 0.53833 0.76566 0.86541 0.96592 0.04210 0.03295 0.22880 1.17457 0.81391 0.81071 0.21015 0.85278 0.86178 0.75861 0.07692 0.07707 0.14622 1.17421 0.81432 0.72968 0.67540 0.94700 0.88088 0.90664 0.26008 0.14163 0.17517 0.52205 0.27096 0.51300 0.24195 0.51528 0.26414 0.52076 0.29144 0.51578 0.24653 0.51650 0.22098 0.51171 0.26089 0.51042 0.23145 0.51284 0.27426 0.49578 0.15218 0.50063 0.16716 0.49509 0.16001 -0.6434 -0.8726 1.4575 1.8165 -85.7690 -68.5299 -60.8615 14.8753 13.4824 -1.1396 -14.0489 3.1903 10.8586 14.8753 13.4824 -1.1396 -50.3743 -5.1464 4.6010 2.3406 7.0219 6.8718 6.2375 2.9157 5.8367 -5.8469 -3437.4499 -432.3125 -125.2722 75.8765 250.4101 -6.3688 5.0131 0.0638 -5.9594 -570.1722 -418.4258 -97.6256 -37.1576 -3.3492 -9.4374 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.06119999999999 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812198 0.000000 4.915477 3.037572 0.000000 3.658174 6.335110 8.534364 0.000000 2.330855 4.874129 6.579040 2.758232 0.000000 2.410425 1.463711 2.512459 6.054643 4.254738 0.000000 1.498940 2.463648 3.833731 4.881873 2.768568 1.533456 0.000000 3.799284 2.422061 1.461567 7.375195 5.234435 1.538717 2.526911 0.000000 2.425996 4.952540 7.317819 1.458493 2.461081 4.818303 3.815449 6.223571 0.000000 1.386989 4.127957 6.183556 2.439591 1.253953 3.708253 2.453621 4.962896 1.531873 0.000000 3.078061 4.951232 7.711493 2.483799 3.414117 5.247645 4.414841 6.648908 1.547478 2.531297 0.000000 2.632637 2.126146 2.691036 6.080977 4.592543 1.115062 2.157907 2.183179 4.870061 3.925223 5.483645 0.000000 2.122581 2.735646 4.222766 5.133479 2.793145 2.197666 1.104507 2.806158 4.135973 2.747395 4.479071 3.097168 0.000000 2.128625 3.441066 4.117903 4.963786 2.668973 2.212163 1.104782 2.841698 4.140017 2.695311 5.032962 2.513934 1.804845 0.000000 4.041769 3.370580 2.129784 7.389407 5.057887 2.176898 2.628318 1.113049 6.396033 5.013917 7.018447 2.632693 2.922201 2.497514 0.000000 4.186109 2.527373 2.041730 7.710554 5.473260 2.163971 2.903531 1.101878 6.547968 5.275916 6.768679 3.073882 2.758781 3.392611 1.804112 0.000000 2.598360 4.950100 7.210256 2.068894 3.225003 4.798844 4.055626 6.278616 1.104305 2.159930 2.182472 4.608633 4.616203 4.348865 6.494000 6.746003 0.000000 2.854819 4.144564 7.043354 3.439788 3.882644 4.680857 4.135760 6.097535 2.203229 2.835866 1.104518 4.936722 4.231033 4.933148 6.620296 6.186417 2.510470 0.000000 4.064960 5.878273 8.673794 2.673312 4.319266 6.231098 5.462906 7.672854 2.164640 3.473328 1.102432 6.369143 5.576772 6.042255 8.059754 7.821225 2.524283 1.795961 0.000000 3.466113 5.253499 7.994412 2.801694 3.304534 5.555633 4.570975 6.821371 2.198888 2.765414 1.104377 5.977414 4.372724 5.188274 7.146462 6.791734 3.104656 1.798188 1.788570 0.000000 2.389603 0.992035 3.924540 5.656693 4.586899 2.007832 2.612614 3.287340 4.224545 3.652893 4.126954 2.394220 2.967999 3.628869 4.127186 3.460727 4.162517 3.258980 4.989602 4.549245 0.000000 4.955814 3.388849 0.990836 8.475087 6.682191 2.685531 4.015157 2.020416 7.287659 6.225373 7.817334 2.441161 4.625456 4.162687 2.447605 2.878185 7.047217 7.176921 8.728847 8.215185 4.128229 0.000000 3.750273 6.467963 8.525692 0.995745 2.223553 6.078571 4.744672 7.268906 2.004743 2.381882 2.961482 6.222020 4.855938 4.720352 7.177381 7.543026 2.821495 3.915728 3.345008 2.943733 5.903517 8.529787 0.000000 2.7762707 0.4027821 0.3698602 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= 132 132 132 132 132 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 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= 20770 LenC2= 3757 LenP2D= 12855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.77D-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= 131 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.892451011245 -610.983342227158 -0.090891215913 -611.078967801624 -0.095625574466 -610.352369035063 0.726598766561 -611.105493836762 -0.753124801699 -611.180153485231 -0.074659648469 -611.183991010080 -0.003837524849 -611.184289116430 -0.000298106349 -611.184302315299 -0.000013198870 -611.184331395178 -0.000029079879 -611.184331323170 0.000000072008 -611.184331522446 -0.000000199276 -611.184331562084 -0.000000039638 -611.184331580277 -0.000000018193 -611.184331580569 -0.000000000292 -611.184331580574 -0.000000000005 -611.184331580581 -0.000000000007 -611.184331581 17 6.093505948724e+02 -2.747441600155e+03 8.703895233728e+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= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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. -2.53142503e-01 -3.43324873e-01 5.73418039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.002434803 -0.020816387 0.011364803 0.014727101 -0.014318749 -0.018723766 0.025990791 -0.008461289 -0.010503474 -0.024034257 0.010872714 0.020578869 0.003210341 0.030684184 -0.018448930 -0.014720927 0.008428844 -0.005284974 0.025301800 0.019258893 -0.001578129 -0.006665037 0.000936359 0.000388331 -0.000436187 -0.005455978 -0.006464555 -0.013072130 -0.020055239 0.015915261 0.008268828 -0.015574482 -0.000138896 0.000330014 0.006784408 0.014986379 0.002425063 0.003229721 -0.005280022 -0.001546459 0.008252885 0.000886498 -0.007755662 0.012556602 0.002772360 -0.000502491 -0.001782869 -0.004867470 -0.001278705 -0.000742201 0.005176524 0.004784642 -0.004804763 -0.000109215 -0.003937006 -0.001414978 0.003820573 0.000734818 0.002334872 -0.007076724 -0.013629479 -0.010913517 0.001281279 0.003623423 -0.005405041 0.015920713 -0.004253283 0.006406009 -0.014615435 0.030684184 0.011338482 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -611.203574869232 -611.203608289337 -0.000033420105 -611.203603144271 0.000005145066 -611.203609205030 -0.000006060759 -611.203609405869 -0.000000200839 -611.203609419055 -0.000000013186 -611.203609420035 -0.000000000979 -611.203609420062 -0.000000000027 -611.203609420074 -0.000000000012 -611.203609420 9 6.085044921108e+02 -2.720554840059e+03 8.574744393235e+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= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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 -18.839511 -18.792430 -18.771437 -18.767576 -18.767259 -10.054100 -9.982767 -9.980982 -9.977675 -9.959538 -9.906599 -1.040479 -0.967959 -0.946795 -0.936874 -0.930709 -0.741060 -0.709336 -0.654043 -0.600538 -0.562763 -0.536531 -0.501754 -0.491589 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41.489100 41.503319 41.511134 29.115655 29.117262 29.118492 29.118753 29.118579 15.956255 15.959233 15.957920 15.959131 15.959113 15.956468 2.477877 2.668587 2.502546 2.625413 2.630693 1.698134 1.658432 1.704798 1.614981 1.609383 1.783640 1.541689 1.371825 1.578730 1.648687 1.729015 1.609232 1.775451 1.435927 1.504734 1.326478 1.540143 1.433811 1.424958 1.926131 2.216444 2.277833 2.254605 2.164061 2.359600 2.242696 2.284232 2.294620 2.311382 2.265889 1.457707 1.646921 1.688786 1.600466 1.552278 1.175321 1.253640 1.595658 1.745656 1.540069 2.142391 1.916170 1.306201 1.555992 1.741054 1.256128 1.474801 1.454137 1.754612 1.792917 1.585129 1.579406 1.595989 1.512343 2.102032 1.382507 1.499390 2.017960 2.079385 2.018082 2.077054 1.719730 2.147513 2.168047 2.311686 1.883320 3.021475 1.810532 2.209690 2.399555 2.562829 2.445895 2.440604 2.456283 2.654838 2.527852 2.703987 2.886365 2.680982 2.800231 2.706661 3.033844 2.892297 2.858270 2.983404 2.819752 2.916087 2.950810 2.927835 2.581768 2.778395 2.666410 2.755838 2.758424 2.658157 2.634377 2.670435 2.801617 2.686965 2.870987 3.176462 2.960033 4.854137 4.600711 4.963399 5.113318 5.213153 57.407566 57.411759 57.399435 57.399300 57.376489 57.379207 105.854703 105.852437 105.848160 105.847432 105.842593 6.085044921108D+02 PT1170.900S 2017-06-20T19:23:19.000+02:00 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 O O O O O C C C C C C H H H H H H H H H H H H -0.255735 -0.415805 -0.391426 -0.404526 -0.196413 -0.123746 -0.292685 -0.346253 -0.173860 0.217270 -0.705006 0.206981 0.245050 0.220583 0.187796 0.237688 0.262516 0.227396 0.258130 0.212897 0.352049 0.332205 0.344894 0.00000 -10.05410 -9.98277 -9.98098 -9.97768 -9.95954 -9.90660 -1.04048 -0.96796 -0.94680 -0.93687 -0.93071 -0.74106 -0.70934 -0.65404 -0.60054 -0.56276 -0.53653 -0.50175 -0.49159 -0.46216 -0.45061 -0.43836 -0.42498 -0.41596 -0.39625 -0.38553 -0.37362 -0.36353 -0.35667 -0.34378 -0.33600 -0.30381 -0.29595 -0.28976 -0.28069 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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 -18.83951 -18.79243 -18.77144 -18.76758 -18.76726 -10.05410 -9.98277 -9.98098 -9.97768 -9.95954 -9.90660 -1.04048 -0.96796 -0.94680 -0.93687 -0.93071 -0.74106 -0.70934 -0.65404 -0.60054 -0.56276 -0.53653 -0.50175 -0.49159 -0.46216 -0.45061 -0.43836 -0.42498 -0.41596 -0.39625 -0.38553 -0.37362 -0.36353 -0.35667 -0.34378 -0.33600 -0.30381 -0.29595 -0.28976 -0.28069 -0.26037 -0.23691 -0.23049 -0.22667 -0.07368 0.00436 0.03224 0.04049 0.05199 0.07628 0.09812 0.10056 0.10311 0.11486 0.12312 0.13110 0.14376 0.15249 0.15846 0.16907 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6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 O 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 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 1.13239 0.85929 0.94932 0.89324 0.97997 1.19782 1.24180 0.16046 0.41235 0.45229 1.13237 0.85945 0.94741 0.92010 1.14389 1.01809 1.27138 0.36855 0.28395 0.48944 1.13237 0.85946 0.95083 0.90360 1.11153 1.31715 1.00339 0.41016 0.50433 0.22142 1.13235 0.85948 0.94638 0.91082 1.08973 1.09827 1.25112 0.38663 0.32002 0.45203 1.13255 0.85915 0.97697 0.86014 1.29240 1.05302 1.02741 0.44865 0.24386 0.35203 1.17444 0.81408 0.74421 0.54546 0.89846 0.74425 0.90806 0.07549 0.02886 0.15283 1.17443 0.81413 0.75020 0.62335 0.74464 0.88262 0.95492 0.02683 0.13343 0.18832 1.17439 0.81423 0.74299 0.60736 0.76644 0.91142 0.91411 0.05983 0.14112 0.18628 1.17442 0.81408 0.74472 0.56269 0.74964 0.85411 0.95483 0.05348 0.03242 0.19078 1.17467 0.81392 0.81252 0.24080 0.83947 0.84867 0.74290 0.07925 0.07558 0.14405 1.17425 0.81435 0.72973 0.67661 0.93602 0.87653 0.89682 0.22836 0.15491 0.17284 0.51248 0.28868 0.50920 0.24074 0.50961 0.25838 0.51325 0.31061 0.51145 0.24406 0.51226 0.24424 0.50782 0.27687 0.50730 0.23953 0.50847 0.26743 0.48463 0.16217 0.49039 0.17953 0.47532 0.16410 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 O O O O O C C C C C C H H H H H H H H H H H H -0.278940 -0.434639 -0.414243 -0.446839 -0.246176 -0.086137 -0.292866 -0.318190 -0.131176 0.228162 -0.660439 0.198842 0.250066 0.232010 0.176146 0.244491 0.243497 0.215305 0.253168 0.224091 0.353208 0.330077 0.360580 0.00000 -1.15668636e-01 1.43886891e-01 4.35679251e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2940 0.3657 1.1074 1.2027 -91.2986 -66.1597 -62.0541 11.2871 9.7477 -0.0897 -18.1278 7.0111 11.1167 11.2871 9.7477 -0.0897 -47.7577 4.4110 0.3521 -9.6447 27.0598 0.8326 19.0899 4.2288 3.9438 -1.3915 -3745.0219 -430.1857 -143.5768 -21.1879 160.0883 -43.7559 -3.3591 -2.1347 -10.1921 -563.3674 -455.4286 -104.2262 -12.9988 -12.1519 -12.2504 0 -611.2036094 6.751E-9 2.503E-5 -13.477595,5.2125745,8.2650205,8.3916848,7.2471857,-0.0666775 C01 [X(C6H12O5)] -0.1156686 0.1438869 0.4356793 @ -0.000033127 0.000055684 0.000045263 0.000005579 -0.000002402 0.000004930 -0.000014420 -0.000013037 -0.000006523 -0.000080319 0.000047592 0.000012651 -0.000011942 0.000001892 -0.000003728 -0.000000338 -0.000016963 0.000006753 -0.000015486 -0.000028758 -0.000042899 0.000014304 0.000000026 0.000008257 0.000103137 -0.000076395 0.000028935 0.000031760 -0.000031622 -0.000022269 0.000016701 0.000012467 -0.000010846 0.000007728 0.000004661 0.000005424 -0.000001749 0.000018611 0.000002459 0.000007992 -0.000007906 0.000017624 -0.000007717 -0.000000876 0.000012855 0.000003893 0.000004488 0.000005091 -0.000018179 0.000016674 -0.000017004 -0.000000701 -0.000016155 -0.000014718 0.000003446 0.000005665 -0.000007782 -0.000004557 0.000007929 -0.000002494 -0.000006288 -0.000000368 -0.000002799 -0.000001488 0.000003443 0.000003517 0.000001773 0.000015350 -0.000022697 152.06119999999999 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000095467 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H12O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.06119999999999 0 1 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12715.inp" -scrdir="/scratch/" chk=000095467-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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| 0.000194 0.000038 0.037880 0.013203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.694063e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.3723075561 134 312 134 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 0 152.06119999999999 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.812197 0.000000 4.915477 3.037572 0.000000 3.658175 6.335110 8.534365 0.000000 2.330855 4.874128 6.579040 2.758232 0.000000 2.410425 1.463711 2.512458 6.054644 4.254738 0.000000 1.498940 2.463648 3.833731 4.881873 2.768568 1.533456 0.000000 3.799284 2.422062 1.461567 7.375196 5.234435 1.538717 2.526911 0.000000 2.425996 4.952540 7.317820 1.458493 2.461080 4.818303 3.815449 6.223571 0.000000 1.386989 4.127957 6.183556 2.439591 1.253953 3.708253 2.453621 4.962896 1.531873 0.000000 3.078061 4.951231 7.711493 2.483799 3.414116 5.247645 4.414840 6.648908 1.547478 2.531297 0.000000 2.632637 2.126146 2.691037 6.080977 4.592543 1.115062 2.157908 2.183179 4.870062 3.925223 5.483644 0.000000 2.122581 2.735646 4.222766 5.133480 2.793145 2.197666 1.104508 2.806158 4.135973 2.747395 4.479070 3.097169 0.000000 2.128625 3.441066 4.117903 4.963786 2.668972 2.212163 1.104782 2.841698 4.140017 2.695311 5.032962 2.513934 1.804846 0.000000 4.041768 3.370580 2.129784 7.389407 5.057887 2.176897 2.628318 1.113049 6.396032 5.013917 7.018446 2.632693 2.922201 2.497513 0.000000 4.186108 2.527373 2.041730 7.710554 5.473260 2.163971 2.903531 1.101878 6.547968 5.275915 6.768678 3.073882 2.758781 3.392610 1.804112 0.000000 2.598360 4.950099 7.210256 2.068895 3.225003 4.798843 4.055626 6.278616 1.104306 2.159931 2.182473 4.608632 4.616203 4.348866 6.494000 6.746002 0.000000 2.854819 4.144564 7.043354 3.439789 3.882643 4.680857 4.135760 6.097535 2.203230 2.835865 1.104517 4.936722 4.231032 4.933148 6.620295 6.186417 2.510470 0.000000 4.064960 5.878272 8.673794 2.673313 4.319266 6.231098 5.462905 7.672854 2.164640 3.473328 1.102432 6.369143 5.576771 6.042255 8.059753 7.821225 2.524284 1.795961 0.000000 3.466114 5.253499 7.994412 2.801694 3.304534 5.555634 4.570975 6.821372 2.198888 2.765414 1.104377 5.977415 4.372724 5.188274 7.146462 6.791734 3.104656 1.798188 1.788569 0.000000 2.389603 0.992035 3.924540 5.656694 4.586899 2.007832 2.612613 3.287340 4.224546 3.652893 4.126954 2.394220 2.967999 3.628869 4.127186 3.460727 4.162516 3.258980 4.989602 4.549245 0.000000 4.955813 3.388849 0.990835 8.475087 6.682191 2.685530 4.015156 2.020416 7.287659 6.225373 7.817333 2.441162 4.625456 4.162687 2.447604 2.878185 7.047217 7.176920 8.728847 8.215184 4.128229 0.000000 3.750273 6.467962 8.525692 0.995745 2.223552 6.078571 4.744671 7.268906 2.004742 2.381881 2.961481 6.222020 4.855937 4.720352 7.177380 7.543025 2.821496 3.915727 3.345008 2.943732 5.903516 8.529786 0.000000 C6H12O5 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 0 152.06119999999999 AuxInfo=1/0/N:11,8,7,9,6,10,3,4,2,5,1/CRV:6.3,10.1/rA:23OOOOO1CCCCC3CHHHHHHHHHHHH/rB:;;;;s2;s1s6;s3s6;s4;s1s5s9;s9;s6;s7;s7;s8;s8;s9;s11;s11;s11;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.7762711 0.4027821 0.3698602 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= 20770 LenC2= 3757 LenP2D= 12855. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 3.77D-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= 130 131 131 131 131 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.922405992686 -611.006079242181 -0.083673249494 -611.090484734259 -0.084405492078 -610.361500114800 0.728984619459 -611.128920313803 -0.767420199003 -611.199580577258 -0.070660263455 -611.203053387004 -0.003472809746 -611.203611426564 -0.000558039560 -611.203625152520 -0.000013725956 -611.203626285281 -0.000001132761 -611.203614465614 0.000011819667 -611.203614536143 -0.000000070528 -611.203614575099 -0.000000038956 -611.203614604934 -0.000000029835 -611.203614623466 -0.000000018532 -611.203614623538 -0.000000000073 -611.203614623542 -0.000000000004 -611.203614623542 0.000000000000 -611.203614624 18 6.085045127540e+02 -2.720554959164e+03 8.574745242306e+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= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147499. 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= 9.17D+01 3.26D+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= 3.04D+01 1.41D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 3.44D-02 2.09D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 1.80D-05 3.64D-04. 38 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 8.07D-10 4.66D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 4.99D-14 2.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 317 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.164 -0.005 79.008 -0.572 3.535 65.713 143.699 -11.868 139.618 -1.247 14.917 109.648 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615S 2017-06-20T19:26:06.000+02:00 -18.83951 -18.79243 -18.77143 -18.76758 -18.76726 -10.05410 -9.98277 -9.98098 -9.97767 -9.95954 -9.90660 -1.04048 -0.96796 -0.94679 -0.93687 -0.93071 -0.74106 -0.70934 -0.65404 -0.60054 -0.56276 -0.53653 -0.50175 -0.49159 -0.46216 -0.45061 -0.43836 -0.42498 -0.41596 -0.39626 -0.38553 -0.37362 -0.36353 -0.35667 -0.34378 -0.33600 -0.30381 -0.29595 -0.28976 -0.28069 -0.26037 -0.23691 -0.23049 -0.22667 -0.07367 0.00437 0.03224 0.04049 0.05199 0.07628 0.09811 0.10056 0.10311 0.11486 0.12312 0.13111 0.14376 0.15249 0.15846 0.16907 0.17414 0.17830 0.18072 0.19174 0.21382 0.23153 0.24513 0.25461 0.26179 0.28161 0.28767 0.31051 0.31995 0.34191 0.35091 0.35627 0.36695 0.36779 0.39064 0.39849 0.42756 0.43700 0.46734 0.46895 0.51978 0.59068 0.61339 0.64357 0.65337 0.67245 0.69600 0.70194 0.76990 0.77786 0.78984 0.81039 0.82067 0.83737 0.85814 0.87557 0.89429 0.90671 0.92948 0.94044 0.95456 0.96253 1.00445 1.01991 1.04557 1.06916 1.07113 1.07907 1.11970 1.12331 1.14028 1.20046 1.27202 1.33009 1.59742 1.61049 1.65106 1.68743 1.72675 22.35451 22.42971 22.53896 22.55145 22.59162 22.60485 41.45895 41.46907 41.48910 41.50332 41.51114 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 O O O O O C C C C C C H H H H H H H H H H H H -0.278990 -0.434643 -0.414233 -0.446860 -0.246205 -0.086178 -0.292792 -0.318210 -0.131208 0.228289 -0.660524 0.198857 0.250042 0.232011 0.176151 0.244496 0.243508 0.215322 0.253186 0.224119 0.353200 0.330079 0.360582 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O O O C C C C C C -0.278990 -0.081443 -0.084154 -0.086277 -0.246205 0.112678 0.189261 0.102438 0.112301 0.228289 0.032103 0.00000 9.98965369e-02 -1.63519413e-01 4.32591858e-01 1.06164193e+02 -5.21370230e-03 7.90080330e+01 -5.72428771e-01 3.53492465e+00 6.57127713e+01 -12.2180 -3.6401 -0.0001 0.0008 0.0010 1.6367 20.6271 41.2319 51.1839 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 20.0797 41.1614 51.1658 76.1914 79.9898 146.8804 189.7474 214.9900 227.5950 248.4536 281.3597 293.2643 305.2154 340.3383 391.7422 400.9084 450.4638 497.8054 516.8855 644.0542 706.4491 811.1459 850.2533 876.0689 912.1409 920.7761 973.7940 1015.9839 1038.4116 1060.1079 1067.7299 1092.7514 1100.0856 1154.0096 1159.2569 1209.8385 1243.4820 1258.1020 1282.6724 1303.3758 1336.3976 1356.7066 1371.6350 1377.8355 1385.0733 1401.1609 1444.8748 1455.3108 1461.6812 1472.3813 1626.7074 2928.1780 2944.2559 2993.7315 3017.9394 3040.6609 3088.7285 3095.5915 3096.7486 3109.4012 3493.0191 3550.5496 3558.1203 4.1117 4.5952 6.0262 4.8994 2.7919 3.0990 2.9710 2.2930 1.3504 1.8191 2.2137 4.0129 2.1287 2.0665 1.6000 1.7907 2.1621 4.0742 3.1767 5.0883 3.8724 3.7284 3.3532 4.4570 1.8463 2.6648 3.4893 2.0219 2.9345 2.0287 2.6642 2.1784 3.2982 1.3022 2.0122 1.1356 1.5040 1.1501 1.2699 1.2813 1.2639 1.2604 1.2908 1.2582 1.3076 1.4614 1.0826 1.0827 1.0637 1.0525 10.2157 1.0834 1.0697 1.0348 1.0567 1.0854 1.1008 1.1007 1.1005 1.1005 1.0652 1.0655 1.0663 0.0010 0.0046 0.0093 0.0168 0.0105 0.0394 0.0630 0.0624 0.0412 0.0662 0.1033 0.2033 0.1168 0.1410 0.1447 0.1696 0.2585 0.5949 0.5001 1.2436 1.1387 1.4454 1.4283 2.0154 0.9051 1.3311 1.9495 1.2296 1.8643 1.3433 1.7895 1.5326 2.3517 1.0217 1.5933 0.9793 1.3702 1.0726 1.2309 1.2825 1.3299 1.3669 1.4309 1.4073 1.4780 1.6905 1.3316 1.3510 1.3390 1.3444 15.9271 5.4729 5.4632 5.4640 5.6704 5.9125 6.1877 6.2144 6.2179 6.2688 7.6578 7.9140 7.9537 6.8818 1.2025 5.0876 1.9708 6.4718 11.4720 4.8351 33.2487 10.7363 79.4343 67.6150 15.1693 59.6901 84.3489 128.6782 62.5518 34.5459 9.8085 19.8925 15.5185 7.2100 6.0410 18.4156 29.9512 1.8777 56.0532 40.3069 39.7577 137.3535 62.5828 34.7901 168.4717 42.4122 122.9808 95.4468 2.6098 95.7802 25.1891 24.8355 1.1003 6.8678 3.2224 38.0247 5.2070 15.1393 5.0541 4.6915 10.1816 15.4246 16.0070 173.3416 56.3602 67.0173 14.4841 16.0842 13.1168 0.5467 31.3248 34.5095 17.4413 20.8172 6.6106 7.5630 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.09 -0.14 -0.08 0.06 0.13 0.01 -0.14 0.11 -0.06 -0.04 0.21 0.00 -0.01 0.05 -0.01 0.00 -0.02 0.00 0.10 -0.16 0.00 0.01 -0.03 -0.01 0.02 -0.01 0.00 0.03 -0.03 0.15 -0.10 -0.14 0.05 -0.12 -0.02 -0.04 0.22 -0.17 0.06 0.05 -0.28 0.05 -0.01 -0.19 -0.08 0.15 0.01 -0.09 0.16 -0.08 0.18 -0.05 -0.32 0.15 -0.10 -0.12 0.25 -0.24 -0.09 -0.08 0.06 0.13 0.07 -0.28 0.09 0.00 -0.06 0.23 -0.01 -0.06 0.12 0.09 0.01 0.28 -0.04 0.04 -0.22 0.01 0.07 0.00 0.00 0.00 0.02 -0.01 -0.06 0.10 0.00 -0.04 0.09 0.02 0.05 -0.12 0.00 0.05 -0.07 0.00 -0.01 0.03 -0.05 -0.06 -0.22 -0.12 -0.20 0.10 0.01 -0.02 0.09 -0.01 -0.06 0.07 -0.04 0.04 -0.22 0.16 0.16 -0.12 0.02 0.16 -0.11 -0.06 -0.07 -0.28 -0.05 0.00 -0.31 -0.07 -0.18 -0.19 0.11 -0.09 0.36 -0.16 -0.03 -0.22 0.07 0.09 -0.03 -0.02 -0.07 0.13 -0.01 -0.08 -0.09 -0.02 0.09 -0.01 -0.08 -0.03 0.25 0.03 0.20 -0.35 -0.01 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