Gaussian 09 GINC-KIMIK2034 CBGUSER 000013400 EM64L-G09RevD.01 20-Apr-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 128.08440000000002 0 1 AuxInfo=1/0/N:10,5,6,4,7,9,3,8,2,1/CRV:6.3,8.3,9.1,10.1/rA:22O1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s2s3;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15399.inp" -scrdir="/scratch/" chk=000013400.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 10 8 9 4 8 9 11 5 12 13 6 14 15 7 16 17 8 18 19 10 20 21 22 1.23 1.2301 1.5289 1.5195 1.4971 1.0974 1.5278 1.097 1.0982 1.5267 1.0968 1.0958 1.522 1.0957 1.0973 1.5131 1.0953 1.0951 1.5047 1.0928 1.0928 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 8 8 9 3 3 3 5 5 12 4 4 4 6 6 14 5 5 5 7 7 16 6 6 6 8 8 18 1 1 3 2 2 3 9 9 9 20 20 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 11 9 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 3 7 7 3 10 10 20 21 22 21 22 22 109.9444 109.3614 109.3197 113.1376 106.4037 108.5752 111.8527 109.9251 110.3287 109.401 108.7718 106.4035 111.0328 109.7324 109.5682 109.7668 109.576 107.0799 111.6877 109.7325 109.0954 109.6731 109.4682 107.0699 110.4953 111.0171 109.8855 108.1251 109.1521 108.1007 122.5209 121.1815 116.1196 121.6346 121.6385 116.7268 109.6146 109.6239 109.6537 110.3059 108.8145 108.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 8 8 8 9 9 9 11 11 11 4 4 9 9 11 11 4 4 8 8 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 5 12 13 5 12 13 5 12 13 1 7 1 7 1 7 2 10 2 10 2 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 3 1 3 1 3 20 21 22 20 21 22 -52.5303 -174.2697 68.6893 -177.3211 60.9396 -56.1014 63.9291 -57.8102 -174.8512 -133.8056 50.9952 -11.2181 173.5827 107.9194 -67.2798 60.8866 -119.2204 -62.0246 117.8684 -179.9022 -0.0092 56.8984 -64.626 178.0738 178.9387 57.4143 -59.8859 -65.2176 173.258 55.9578 -56.812 -178.6522 64.3353 64.6923 -57.148 -174.1605 -177.9827 60.177 -56.8355 52.7322 -67.228 173.2403 174.6067 54.6465 -64.8852 -68.1984 171.8414 52.3097 133.4649 -51.2665 -104.8514 70.4172 12.5195 -172.212 119.1527 -119.6361 -0.2422 -60.7402 60.471 179.8648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3465 LenP2D= 12529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00250 0.00546 0.00650 0.00730 0.01809 0.02252 0.02932 0.03486 0.04006 0.04078 0.04368 0.04760 0.05023 0.05561 0.05857 0.06051 0.06341 0.06947 0.07113 0.07303 0.08118 0.08133 0.08212 0.08799 0.09120 0.10862 0.12133 0.14446 0.15958 0.16013 0.16279 0.16633 0.19077 0.21751 0.24318 0.25337 0.25844 0.27172 0.28467 0.28942 0.29266 0.30965 0.31620 0.32444 0.33931 0.33936 0.34005 0.34021 0.34111 0.34144 0.34169 0.34208 0.34278 0.34381 0.34429 0.34892 0.36423 0.87794 0.90682 RFO step: Lambda=-3.63241726D-08. 1 2 0.00043355 0.00000021 0.00000044 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 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.37911 2.37972 2.94607 2.92821 2.91671 2.10463 2.91571 2.08714 2.09007 2.91911 2.09747 2.09083 2.93969 2.08991 2.09337 2.88452 2.09810 2.08508 2.86679 2.09170 2.08988 2.08041 1.91212 1.96044 1.88463 1.97979 1.84258 1.87779 1.95099 1.89431 1.89609 1.94076 1.92669 1.85168 1.94127 1.91604 1.91323 1.90988 1.91867 1.86313 1.93728 1.93489 1.91211 1.90622 1.90412 1.86770 1.94662 1.89475 1.95077 1.88797 1.89451 1.88734 2.15358 2.12988 1.99945 2.10419 2.13116 2.04784 1.88648 1.94694 1.92487 1.87053 1.91239 1.92132 -0.94520 -3.09201 1.18513 3.12106 0.97424 -1.03181 1.05333 -1.09349 -3.09953 -2.20078 0.91616 0.00520 3.12214 2.05703 -1.10922 0.11080 -3.02922 -2.06940 1.07377 2.18256 -0.95746 1.00333 -1.11302 3.12885 3.12353 1.00718 -1.03413 -1.10933 3.05750 1.01619 -0.97799 -3.09984 1.12596 1.14196 -0.97988 -3.03727 -3.10035 1.06100 -0.99639 0.92555 -1.15294 3.05001 3.06410 0.98561 -1.09463 -1.18312 3.02157 0.94133 2.20041 -0.91689 -2.00025 1.16563 0.04371 -3.07359 1.90219 -2.32887 -0.18810 -1.24101 0.81112 2.95189 0.00000 0.00001 -0.00006 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00004 -0.00020 0.00010 0.00010 0.00006 0.00004 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00002 0.00002 0.00008 0.00000 -0.00002 0.00005 0.00011 0.00007 0.00016 -0.00017 -0.00012 -0.00005 0.00007 0.00005 -0.00002 -0.00006 -0.00001 -0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00004 -0.00006 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00006 0.00011 -0.00004 0.00002 0.00025 0.00025 0.00027 0.00034 0.00034 0.00037 0.00026 0.00026 0.00028 0.00005 -0.00024 0.00009 -0.00020 -0.00014 -0.00042 -0.00005 -0.00003 -0.00011 -0.00009 0.00016 0.00018 -0.00010 -0.00010 -0.00013 -0.00003 -0.00003 -0.00006 -0.00012 -0.00012 -0.00015 -0.00004 0.00005 0.00002 -0.00003 0.00006 0.00003 -0.00001 0.00008 0.00005 0.00007 0.00009 0.00008 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 -0.00018 0.00011 -0.00019 0.00010 -0.00019 0.00009 -0.00053 -0.00040 -0.00041 -0.00055 -0.00043 -0.00044 -0.00002 0.00001 -0.00012 0.00005 0.00001 0.00001 0.00002 0.00000 0.00003 0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00005 0.00002 0.00000 0.00003 0.00001 0.00000 -0.00001 0.00008 -0.00011 0.00021 -0.00008 -0.00010 0.00002 0.00001 0.00012 0.00000 -0.00007 -0.00007 0.00001 0.00000 -0.00004 -0.00008 0.00003 0.00007 0.00003 0.00005 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00003 -0.00004 0.00006 -0.00003 0.00001 -0.00003 -0.00003 0.00011 -0.00007 -0.00008 0.00001 0.00007 0.00003 0.00005 -0.00004 -0.00018 0.00003 0.00010 -0.00001 -0.00002 -0.00009 0.00011 0.00011 0.00003 0.00002 0.00001 -0.00006 -0.00032 -0.00001 -0.00046 -0.00015 -0.00055 -0.00024 0.00073 0.00052 0.00078 0.00057 0.00094 0.00073 -0.00008 -0.00008 -0.00005 0.00004 0.00003 0.00007 -0.00004 -0.00004 0.00000 0.00010 0.00006 0.00006 0.00006 0.00003 0.00003 0.00015 0.00012 0.00012 -0.00006 -0.00001 0.00002 -0.00004 0.00001 0.00004 -0.00006 -0.00002 0.00001 0.00037 0.00007 0.00032 0.00002 0.00027 -0.00003 -0.00112 -0.00129 -0.00115 -0.00091 -0.00108 -0.00094 0.00001 -0.00002 -0.00032 0.00015 0.00011 0.00007 0.00006 0.00004 0.00006 0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00006 0.00003 0.00002 0.00011 0.00001 -0.00002 0.00003 0.00019 -0.00004 0.00037 -0.00026 -0.00022 -0.00003 0.00008 0.00017 -0.00002 -0.00013 -0.00008 -0.00002 0.00002 -0.00004 -0.00010 0.00001 0.00005 0.00006 0.00002 -0.00002 0.00005 -0.00005 -0.00002 0.00001 0.00003 -0.00004 0.00007 -0.00005 0.00001 -0.00003 -0.00005 0.00009 -0.00004 -0.00013 0.00003 0.00010 -0.00002 0.00007 -0.00010 -0.00007 -0.00001 0.00012 0.00024 0.00023 0.00018 0.00046 0.00045 0.00040 0.00028 0.00027 0.00022 -0.00027 -0.00025 -0.00037 -0.00035 -0.00068 -0.00066 0.00068 0.00050 0.00066 0.00048 0.00109 0.00091 -0.00018 -0.00018 -0.00018 0.00000 0.00000 0.00001 -0.00016 -0.00016 -0.00016 0.00005 0.00011 0.00008 0.00003 0.00008 0.00005 0.00014 0.00019 0.00016 0.00001 0.00008 0.00010 -0.00002 0.00004 0.00006 -0.00005 0.00001 0.00004 0.00019 0.00018 0.00014 0.00012 0.00008 0.00006 -0.00165 -0.00170 -0.00156 -0.00146 -0.00151 -0.00138 2.37911 2.37970 2.94574 2.92836 2.91682 2.10470 2.91577 2.08718 2.09013 2.91914 2.09748 2.09083 2.93968 2.08994 2.09338 2.88458 2.09814 2.08511 2.86691 2.09171 2.08986 2.08045 1.91231 1.96040 1.88500 1.97954 1.84236 1.87775 1.95108 1.89448 1.89608 1.94063 1.92661 1.85165 1.94129 1.91600 1.91312 1.90989 1.91872 1.86320 1.93730 1.93487 1.91216 1.90617 1.90410 1.86771 1.94665 1.89471 1.95084 1.88792 1.89452 1.88730 2.15353 2.12997 1.99941 2.10406 2.13119 2.04793 1.88646 1.94701 1.92477 1.87047 1.91238 1.92144 -0.94496 -3.09179 1.18530 3.12151 0.97469 -1.03141 1.05361 -1.09322 -3.09931 -2.20105 0.91591 0.00484 3.12179 2.05635 -1.10988 0.11148 -3.02872 -2.06874 1.07425 2.18365 -0.95655 1.00315 -1.11321 3.12868 3.12353 1.00718 -1.03412 -1.10949 3.05734 1.01604 -0.97794 -3.09973 1.12604 1.14199 -0.97980 -3.03722 -3.10021 1.06119 -0.99623 0.92557 -1.15287 3.05011 3.06408 0.98565 -1.09456 -1.18317 3.02158 0.94137 2.20061 -0.91671 -2.00011 1.16575 0.04379 -3.07353 1.90054 -2.33057 -0.18967 -1.24247 0.80961 2.95051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000011 0.002086 0.000434 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.607322e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 10 10 10 8 9 4 8 9 11 5 12 13 6 14 15 7 16 17 8 18 19 10 20 21 22 1.259 1.2593 1.559 1.5495 1.5435 1.1137 1.5429 1.1045 1.106 1.5447 1.1099 1.1064 1.5556 1.1059 1.1078 1.5264 1.1103 1.1034 1.517 1.1069 1.1059 1.1009 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 4 4 4 8 8 9 3 3 3 5 5 12 4 4 4 6 6 14 5 5 5 7 7 16 6 6 6 8 8 18 1 1 3 2 2 3 9 9 9 20 20 21 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 9 11 9 11 11 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 3 7 7 3 10 10 20 21 22 21 22 22 109.5564 112.3252 107.9813 113.4339 105.5721 107.5892 111.7837 108.536 108.6382 111.1975 110.3914 106.0932 111.2265 109.7811 109.6199 109.4278 109.9318 106.7496 110.9978 110.8611 109.556 109.2181 109.0981 107.0113 111.5329 108.561 111.771 108.1727 108.5474 108.1364 123.3911 122.0329 114.5603 120.561 122.1065 117.3324 108.0871 111.5514 110.2869 107.1737 109.572 110.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 8 8 8 9 9 9 11 11 11 4 4 9 9 11 11 4 4 8 8 11 11 3 3 3 12 12 12 13 13 13 4 4 4 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 6 6 18 18 19 19 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 5 12 13 5 12 13 5 12 13 1 7 1 7 1 7 2 10 2 10 2 10 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 1 3 1 3 1 3 20 21 22 20 21 -54.1558 -177.1594 67.9027 178.8233 55.8198 -59.1182 60.3513 -62.6523 -177.5902 -126.0951 52.4919 0.2982 178.8852 117.8594 -63.5536 6.3483 -173.5613 -118.5678 61.5225 125.0512 -54.8584 57.4865 -63.7715 179.27 178.9652 57.7072 -59.2513 -63.56 175.182 58.2235 -56.0348 -177.6075 64.5127 65.4296 -56.1431 -174.0228 -177.6367 60.7906 -57.0892 53.0302 -66.0588 174.7527 175.5601 56.471 -62.7175 -67.788 173.123 53.9345 126.0745 -52.5339 -114.6058 66.7858 2.5045 -176.1039 108.9874 -133.4346 -10.7775 -71.1045 46.4736 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:10,5,6,4,7,9,3,8,2,1/CRV:6.3,8.3,9.1,10.1/rA:22O1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s2s3;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.031707 0.000000 2.414839 2.384648 0.000000 3.536531 2.953928 1.528867 0.000000 4.094406 4.375238 2.531870 1.527772 0.000000 3.521546 4.724701 2.971619 2.517782 1.526719 0.000000 2.393649 4.424211 2.573440 2.963436 2.522816 1.521961 0.000000 1.230031 3.029971 1.519496 2.496230 2.903328 2.493659 1.513071 0.000000 2.799563 1.230118 1.497146 2.469121 3.838670 4.328499 3.892666 2.517562 0.000000 3.816291 2.391493 2.555762 3.600792 4.889953 5.526934 4.950295 3.632119 1.504713 0.000000 3.009898 3.250824 1.097447 2.156854 2.801267 3.374195 2.841992 2.110713 2.119579 2.541669 0.000000 4.446694 3.270970 2.164235 1.096983 2.156590 3.464639 3.960131 3.449151 2.720112 3.515991 2.476283 0.000000 3.629716 2.682062 2.170234 1.098153 2.149375 2.787489 3.373355 2.816030 2.687997 4.032305 3.070154 1.757754 0.000000 4.527745 4.959353 2.812623 2.160716 1.096841 2.160228 2.805269 3.298261 4.186031 4.957126 2.636498 2.470776 3.057487 0.000000 5.044863 5.005641 3.475457 2.157831 1.095781 2.157006 3.466671 3.902441 4.622008 5.694179 3.796623 2.483647 2.449373 1.763463 0.000000 4.420910 5.818122 3.966583 3.466320 2.158906 1.095655 2.153971 3.441494 5.377486 6.503510 4.193934 4.292530 3.779896 2.473069 2.489025 0.000000 3.597922 4.601159 3.371354 2.784296 2.152000 1.097320 2.152602 2.798929 4.496151 5.860210 4.040934 3.777271 2.604004 3.059856 2.458699 1.763633 0.000000 2.992658 5.033767 2.890905 3.421360 2.842618 2.170679 1.095322 2.126091 4.272558 5.056016 2.726159 4.248579 4.087191 2.685075 3.833255 2.470655 3.067690 0.000000 2.519548 5.012654 3.490890 3.923021 3.466899 2.156238 1.095077 2.139107 4.646536 5.740338 3.832225 4.968403 4.137789 3.819121 4.289173 2.519031 2.436471 1.773201 0.000000 3.621476 3.088911 2.824650 4.143107 5.233641 5.682204 4.842609 3.578317 2.135996 1.092836 2.560418 4.215775 4.683237 5.176687 6.158909 6.595475 6.119328 4.792530 5.553087 0.000000 4.590711 3.091544 2.822775 3.554979 4.770670 5.666497 5.278738 4.150090 2.136077 1.092787 2.556917 3.169030 4.145620 4.684775 5.484352 6.573495 6.103356 5.267035 6.193993 1.793698 0.000000 4.438623 2.517823 3.476165 4.407018 5.801095 6.422396 5.865077 4.457583 2.136977 1.093486 3.612581 4.266251 4.641184 5.959698 6.535305 7.440647 6.633019 6.059302 6.581871 1.777861 1.777760 0.000000 2.1985061 1.0179811 0.8308082 -9.90922 -9.90559 -9.90458 -9.90303 -9.89581 -0.97646 -0.96428 -0.77893 -0.72035 -0.68283 -0.66574 -0.58597 -0.54847 -0.51202 -0.46875 -0.43703 -0.42814 -0.42279 -0.40885 -0.40133 -0.38635 -0.37928 -0.36236 -0.35619 -0.34177 -0.32684 -0.32451 -0.31854 -0.29980 -0.29562 -0.28815 -0.20642 -0.19397 -0.06564 -0.05941 0.07157 0.08862 0.09344 0.09929 0.11483 0.12501 0.12810 0.13754 0.15162 0.15991 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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 -18.75882 -18.75370 -9.99202 -9.98630 -9.91872 -9.90922 -9.90559 -9.90458 -9.90303 -9.89581 -0.97646 -0.96428 -0.77893 -0.72035 -0.68283 -0.66574 -0.58597 -0.54847 -0.51202 -0.46875 -0.43703 -0.42814 -0.42279 -0.40885 -0.40133 -0.38635 -0.37928 -0.36236 -0.35619 -0.34177 -0.32684 -0.32451 -0.31854 -0.29980 -0.29562 -0.28815 -0.20642 -0.19397 -0.06564 -0.05941 0.07157 0.08862 0.09344 0.09929 0.11483 0.12501 0.12810 0.13754 0.15162 0.15991 0.16277 0.17818 0.18066 0.18410 0.19484 0.20101 0.21094 0.21773 0.23131 0.23520 0.25032 0.25977 0.26458 0.27546 0.30280 0.30588 0.31580 0.33219 0.34931 0.35287 0.37934 0.40334 0.40678 0.42887 0.44605 0.45168 0.47061 0.49023 0.49360 0.49867 0.51951 0.54366 0.55254 0.55772 0.59611 0.66744 0.71527 0.74769 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2.816902 0.000000 4.477696 2.720184 2.178316 1.104468 2.198371 3.515194 3.996829 3.490263 2.772581 4.178592 2.505929 0.000000 3.583302 2.689016 2.180793 1.106019 2.189315 2.829635 3.390525 2.826581 2.800831 4.262929 3.087022 1.766455 0.000000 4.614338 4.800096 2.843531 2.184427 1.109934 2.181448 2.836930 3.358016 4.260117 5.326249 2.611726 2.524834 3.103485 0.000000 5.093294 4.902772 3.523362 2.179729 1.106419 2.185321 3.515234 3.970277 4.750180 6.092772 3.800920 2.530373 2.512390 1.778746 0.000000 4.469324 6.098839 4.018506 3.513194 2.196811 1.105932 2.185320 3.494745 5.504805 6.480880 4.184682 4.367338 3.846393 2.506788 2.542317 0.000000 3.599369 5.042660 3.433665 2.826228 2.181490 1.107765 2.185118 2.851337 4.661433 5.772770 4.061429 3.834834 2.657796 3.094937 2.499638 1.779626 0.000000 3.105379 5.294808 2.874216 3.410261 2.831935 2.179953 1.110269 2.149367 4.289876 4.776585 2.648027 4.247890 4.081361 2.662125 3.837918 2.480109 3.090447 0.000000 2.545667 5.615237 3.518526 3.973484 3.523507 2.215994 1.103378 2.149156 4.731899 5.224540 3.807956 5.026833 4.190231 3.861448 4.370246 2.565788 2.509810 1.792430 0.000000 2.427296 3.062052 2.941831 4.367396 5.449294 5.452232 4.397936 2.948943 2.137580 1.106881 3.289684 4.808701 4.526801 5.692645 6.407441 6.426617 5.638642 4.665616 4.785907 0.000000 3.501827 3.228953 2.814731 4.250846 5.259973 5.614020 4.639317 3.412541 2.181067 1.105919 2.567533 4.399180 4.784478 5.178478 6.237603 6.500431 6.089705 4.535422 5.293750 1.780768 0.000000 4.019312 2.575839 3.539203 4.724510 6.055069 6.473531 5.683286 4.224353 2.161376 1.100908 3.764030 4.758675 4.908907 6.227328 6.891777 7.491775 6.685955 5.867858 6.281874 1.803776 1.808651 0.000000 2.1308736 1.0263067 0.7726148 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3456 LenP2D= 12483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.605449031458 -461.696940919499 -0.091491888041 -461.786415103218 -0.089474183719 -461.274543688020 0.511871415198 -461.842270450183 -0.567726762163 -461.884015026470 -0.041744576287 -461.887192936557 -0.003177910087 -461.887226961123 -0.000034024566 -461.887229699220 -0.000002738097 -461.887151058315 0.000078640905 -461.887150492781 0.000000565534 -461.887151327295 -0.000000834514 -461.887151347805 -0.000000020510 -461.887151351111 -0.000000003306 -461.887151351529 -0.000000000418 -461.887151351558 -0.000000000029 -461.887151351566 -0.000000000009 -461.887151352 17 4.603033744867e+02 -2.170916266298e+03 7.022378808908e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31106247. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.01501122e+00 1.21114170e+00 1.37234097e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.020160438 -0.033353901 -0.013672446 -0.007424679 -0.002456339 -0.040832718 0.005557207 0.003054075 0.001963623 0.008139066 0.013583868 -0.003287441 0.001271626 0.001897475 -0.000437144 0.008527780 0.007537573 0.000392533 0.000024677 -0.002545333 -0.005713318 0.012925947 0.007805603 0.014298442 -0.008490524 -0.003090782 0.023390069 -0.006308480 -0.000186003 -0.004816519 0.003388636 0.002481440 0.008162465 -0.004134707 0.005372412 0.001508069 -0.003582144 -0.003152375 -0.004797006 0.001391340 0.001693139 0.007886079 0.002728645 0.005953050 -0.002503115 0.007264494 -0.000192671 0.000540369 0.000330020 -0.001502567 -0.006570837 0.002173932 0.001792185 0.008713155 -0.000641640 -0.006803282 0.000433894 0.001119138 -0.003554629 0.008714640 0.000954097 0.005800380 0.008443707 -0.005053994 -0.000133318 -0.001816501 0.040832718 0.009363668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -461.899021521596 -461.899063617928 -0.000042096332 -461.899063516152 0.000000101777 -461.899158023020 -0.000094506868 -461.899156976119 0.000001046900 -461.899158335143 -0.000001359024 -461.899158336348 -0.000000001205 -461.899158337122 -0.000000000774 -461.899158337233 -0.000000000111 -461.899158337264 -0.000000000031 -461.899158337278 -0.000000000013 -461.899158337 11 4.596106383040e+02 -2.153869794342e+03 6.941525288657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31104628. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.769762 -18.758389 -10.004072 -9.993892 -9.929147 -9.916055 -9.913513 -9.907843 -9.907755 -9.893967 -0.966332 -0.953389 -0.768603 -0.709679 -0.677836 -0.660236 -0.580487 -0.542519 -0.508389 -0.470038 -0.434748 -0.427205 -0.411903 -0.402575 -0.394291 -0.382464 -0.376588 -0.359560 -0.355206 -0.342952 -0.325338 -0.321224 -0.310545 -0.299865 -0.294760 -0.291365 -0.212548 -0.200963 -0.080264 -0.065900 0.072475 0.084956 0.090369 0.105009 0.108272 0.121214 0.125799 0.135487 0.145242 0.158940 0.163067 0.165552 0.173228 0.180238 0.186418 0.191932 0.209719 0.216481 0.227543 0.233558 0.242754 0.256497 0.271401 0.274367 0.287622 0.296879 0.313145 0.332541 0.338942 0.352983 0.366046 0.382083 0.395753 0.415041 0.428792 0.449436 0.455403 0.473861 0.478142 0.493005 0.498042 0.514457 0.541557 0.549043 0.624682 0.666921 0.692908 0.728266 0.753031 0.785735 0.822152 0.841990 0.872839 0.890392 0.919578 0.942021 0.947481 0.961973 0.995860 1.010991 1.053766 1.097192 1.102679 1.113223 1.135546 1.158809 1.167078 1.201626 1.248619 1.316308 1.364684 1.440434 1.611356 1.681105 22.372736 22.485701 22.544872 22.592338 22.625189 22.635116 22.657620 22.672612 41.510676 41.538690 29.116833 29.117025 15.956709 15.957118 15.955267 15.955760 15.958480 15.958499 15.957294 15.954294 2.622222 2.658936 1.400293 1.493860 1.478976 1.486293 1.432455 1.427138 1.397986 1.435082 1.107284 1.383562 1.263975 1.473086 1.139078 1.407969 1.178046 1.721225 1.681621 1.326498 1.592949 1.248099 1.772978 1.409099 1.225683 1.539099 2.311955 2.302592 2.030190 2.070654 1.090503 1.259478 1.067620 1.138843 1.230899 1.183821 1.089426 1.183471 1.175382 1.302334 1.420730 1.182180 1.246105 1.331314 1.384185 1.378403 1.325363 1.578844 1.315041 1.390468 1.495044 1.208236 1.458156 1.560784 1.370179 1.581553 1.795148 1.583584 1.549913 1.636403 2.013439 2.042790 2.178155 1.924247 2.321314 2.344163 2.531283 1.974089 1.971444 2.553953 2.849481 2.269222 2.188796 2.302104 2.109624 2.377777 2.290927 1.836943 2.281467 2.453190 2.820537 2.581380 2.842327 2.887753 2.919137 2.926002 2.960535 3.075263 3.131070 3.002079 2.739891 2.629763 2.613495 2.672546 2.702703 2.731755 2.695739 2.559944 2.627249 2.723448 2.820734 2.946376 5.098140 5.155691 57.419952 57.409533 57.410392 57.410871 57.382255 57.380731 57.382031 57.388634 105.846836 105.843787 4.596106383040D+02 PT1225.200S 2017-04-20T22:44:13.000+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 O O C C C C C C C C H H H H H H H H H H H H -0.160752 -0.170014 -0.234843 -0.457682 -0.413847 -0.404379 -0.522902 0.151758 0.197634 -0.797481 0.250625 0.218331 0.249674 0.198094 0.227551 0.221627 0.220758 0.230708 0.252746 0.247197 0.233081 0.262115 0.00000 -9.91606 -9.91351 -9.90784 -9.90775 -9.89397 -0.96633 -0.95339 -0.76860 -0.70968 -0.67784 -0.66024 -0.58049 -0.54252 -0.50839 -0.47004 -0.43475 -0.42721 -0.41190 -0.40257 -0.39429 -0.38246 -0.37659 -0.35956 -0.35521 -0.34295 -0.32534 -0.32122 -0.31054 -0.29986 -0.29476 -0.29136 -0.21255 -0.20096 -0.08026 -0.06590 0.07247 0.08496 0.09037 0.10501 0.10827 0.12121 0.12580 0.13549 0.14524 0.15894 0.16307 0.16555 0.17323 0.18024 0.18642 0.19193 0.20972 0.21648 0.22754 0.23356 0.24275 0.25650 0.27140 0.27437 0.28762 0.29688 0.31314 0.33254 0.33894 0.35298 0.36605 0.38208 0.39575 0.41504 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0.80501 -0.42631 0.25693 0.03265 -0.19518 -0.33785 -0.02438 0.34070 -0.05387 0.97298 0.57657 -0.94842 -0.17089 -0.45840 0.37775 0.14110 0.53479 -0.19180 -0.71546 0.79031 2.01667 -0.65769 0.21435 0.10551 0.60281 -0.37146 -0.84933 0.17358 0.10876 -0.03709 -0.23264 -0.04330 0.00030 -0.03685 -0.01899 -0.13447 0.00422 0.00321 0.02202 0.00050 -0.02910 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13255 0.85914 0.97814 0.86358 1.25636 1.15410 0.95507 0.37251 0.28513 0.34248 1.13255 0.85914 0.97890 0.86556 1.32344 1.00333 1.03626 0.41095 0.32097 0.26914 1.17430 0.81398 0.72517 0.61584 0.87382 0.86951 0.90168 0.05121 0.06255 0.15825 1.17429 0.81422 0.72373 0.63473 0.85617 0.89921 0.90233 0.05896 0.19679 0.17105 1.17429 0.81425 0.72157 0.63323 0.86857 0.87454 0.91543 0.09776 0.11007 0.19838 1.17431 0.81428 0.72444 0.62759 0.89885 0.85075 0.90186 0.16494 0.05285 0.18337 1.17427 0.81416 0.72547 0.65674 0.85359 0.92900 0.89821 0.08962 0.19080 0.17832 1.17472 0.81381 0.79513 0.36600 0.90325 0.86833 0.65068 0.03073 0.04718 0.16157 1.17471 0.81386 0.79574 0.35302 0.91422 0.72328 0.78764 0.07740 0.10599 0.05278 1.17419 0.81426 0.72623 0.71839 0.91211 0.92898 0.90180 0.19610 0.21924 0.18631 0.50547 0.25620 0.51237 0.25417 0.51014 0.25494 0.51305 0.29654 0.51345 0.26382 0.51423 0.26838 0.51257 0.27018 0.50708 0.27486 0.50927 0.24229 0.49639 0.21952 0.50606 0.27155 0.50577 0.24538 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 O O C C C C C C C C H H H H H H H H H H H H -0.199052 -0.200246 -0.246325 -0.431472 -0.408081 -0.393257 -0.510172 0.188580 0.201346 -0.777609 0.238337 0.233462 0.234917 0.190403 0.222727 0.217392 0.217248 0.218056 0.248434 0.284082 0.222384 0.248846 0.00000 1.26176402e+00 3.72464559e-01 1.13252729e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2071 0.9467 2.8786 4.4123 -59.4835 -66.8086 -59.1693 2.6771 -5.3850 2.1401 2.3370 -4.9881 2.6511 2.6771 -5.3850 2.1401 9.8736 -28.5251 -13.8613 11.9367 -25.1878 7.2594 5.5309 -14.7876 -2.1239 -7.4384 -1262.9830 -563.2576 -203.3020 31.3101 -2.3724 8.7206 56.9088 20.9459 59.8577 -318.1575 -258.4874 -129.7328 30.6854 -1.3584 8.6098 0 -461.8991583 5.428E-9 2.822E-5 1.7374962,-3.7085461,1.9710499,1.9903245,-4.0036286,1.5911047 C01 [X(C8H12O2)] 1.261764 0.3724646 1.1325273 @ -0.000001815 -0.000001846 0.000007464 0.000008917 -0.000015713 -0.000029555 0.000091255 0.000104066 -0.000077654 -0.000079306 -0.000033172 0.000056918 0.000027475 0.000010144 0.000000822 -0.000011960 -0.000000515 0.000011396 0.000037147 0.000033010 -0.000036090 -0.000016188 -0.000053288 0.000012977 -0.000026038 0.000001503 0.000013856 -0.000029587 -0.000014274 -0.000000158 -0.000013013 -0.000022481 0.000030094 0.000001239 0.000008534 -0.000010007 0.000001902 -0.000009554 -0.000021739 -0.000012054 0.000008607 0.000006226 -0.000012180 0.000009054 -0.000006574 0.000008136 0.000010420 0.000013630 0.000005372 0.000001708 0.000004657 -0.000001702 0.000007753 0.000020881 0.000006839 -0.000003088 0.000012953 0.000004577 -0.000014341 0.000007026 0.000012904 -0.000026245 -0.000002720 -0.000001921 -0.000000281 -0.000014403 128.08440000000002 AuxInfo=1/0/N:10,5,6,4,7,9,3,8,2,1/CRV:6.3,8.3,9.1,10.1/rA:22O1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s2s3;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000013400 EM64L-G09RevD.01 20-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:10,5,6,4,7,9,3,8,2,1/CRV:6.3,8.3,9.1,10.1/rA:22O1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s2s3;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2825.inp" -scrdir="/scratch/" chk=000013400-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 000013400 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000102 0.000037 0.046091 0.010897 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.581470e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 538.2074863041 124 288 124 38 38 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 22 22 22 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 0 128.08440000000002 AuxInfo=1/0/N:10,5,6,4,7,9,3,8,2,1/CRV:6.3,8.3,9.1,10.1/rA:22O1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s2s3;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.783850 0.000000 2.476563 2.438158 0.000000 3.567028 2.802338 1.558991 0.000000 4.146390 4.335261 2.568344 1.542927 0.000000 3.563413 5.023554 3.019055 2.548068 1.544728 0.000000 2.439990 4.842713 2.587911 2.987231 2.555048 1.555616 0.000000 1.258969 3.537170 1.549542 2.539446 2.959493 2.548132 1.526421 0.000000 2.879469 1.259293 1.543458 2.576974 3.945700 4.456608 3.961325 2.585656 0.000000 3.077866 2.432688 2.614169 3.972399 5.177745 5.491121 4.618012 3.188814 1.517041 0.000000 3.125473 3.158671 1.113722 2.177805 2.793010 3.370185 2.813701 2.137292 2.159064 2.816903 0.000000 4.477696 2.720183 2.178316 1.104469 2.198371 3.515194 3.996829 3.490263 2.772581 4.178592 2.505929 0.000000 3.583302 2.689016 2.180792 1.106019 2.189315 2.829635 3.390524 2.826581 2.800831 4.262929 3.087022 1.766455 0.000000 4.614338 4.800095 2.843531 2.184426 1.109934 2.181448 2.836929 3.358016 4.260117 5.326249 2.611725 2.524834 3.103485 0.000000 5.093294 4.902772 3.523361 2.179729 1.106418 2.185320 3.515234 3.970277 4.750180 6.092772 3.800920 2.530373 2.512390 1.778746 0.000000 4.469324 6.098838 4.018505 3.513193 2.196811 1.105932 2.185320 3.494745 5.504804 6.480880 4.184681 4.367338 3.846393 2.506788 2.542317 0.000000 3.599369 5.042659 3.433665 2.826228 2.181490 1.107766 2.185117 2.851337 4.661433 5.772770 4.061429 3.834834 2.657796 3.094937 2.499638 1.779626 0.000000 3.105380 5.294808 2.874216 3.410261 2.831935 2.179952 1.110269 2.149367 4.289876 4.776586 2.648027 4.247890 4.081361 2.662125 3.837918 2.480108 3.090447 0.000000 2.545667 5.615236 3.518526 3.973483 3.523507 2.215994 1.103378 2.149156 4.731899 5.224541 3.807956 5.026833 4.190231 3.861448 4.370246 2.565788 2.509810 1.792430 0.000000 2.427296 3.062052 2.941831 4.367396 5.449294 5.452232 4.397936 2.948943 2.137580 1.106881 3.289684 4.808700 4.526801 5.692645 6.407441 6.426617 5.638642 4.665616 4.785907 0.000000 3.501826 3.228952 2.814731 4.250846 5.259973 5.614020 4.639317 3.412541 2.181066 1.105919 2.567533 4.399180 4.784478 5.178478 6.237603 6.500430 6.089705 4.535422 5.293749 1.780767 0.000000 4.019312 2.575839 3.539203 4.724510 6.055069 6.473531 5.683286 4.224354 2.161376 1.100908 3.764031 4.758674 4.908908 6.227328 6.891777 7.491775 6.685955 5.867858 6.281874 1.803776 1.808651 0.000000 C8H12O2 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 0 128.08440000000002 AuxInfo=1/0/N:10,5,6,4,7,9,3,8,2,1/CRV:6.3,8.3,9.1,10.1/rA:22O1O1CCCCCC3C3CHHHHHHHHHHHH/rB:;;s3;s4;s5;s6;s1s3s7;s2s3;s9;s3;s4;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1308737 1.0263067 0.7726148 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= 3570 NPrTT= 18012 LenC2= 3456 LenP2D= 12483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 1.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 124 124 124 124 124 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -461.626874607068 -461.711316913935 -0.084442306868 -461.794830979872 -0.083514065936 -461.307399345701 0.487431634171 -461.859780820766 -0.552381475065 -461.895301101991 -0.035520281225 -461.898898003315 -0.003596901324 -461.898926011115 -0.000028007800 -461.898927936392 -0.000001925277 -461.899134569765 -0.000206633374 -461.899134386999 0.000000182766 -461.899134848926 -0.000000461927 -461.899134995609 -0.000000146683 -461.899135005648 -0.000000010039 -461.899135006130 -0.000000000482 -461.899135006277 -0.000000000147 -461.899135006280 -0.000000000004 -461.899135006 17 4.596107516838e+02 -2.153870013051e+03 6.941526400571e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31104836. IVT= 66418 IEndB= 66418 NGot= 402653184 MDV= 372551642 LenX= 372551642 LenY= 372535825 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31104373. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.74D-15 1.45D-09 XBig12= 1.13D+02 3.75D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.74D-15 1.45D-09 XBig12= 4.89D+01 2.23D+00. 66 vectors produced by pass 2 Test12= 4.74D-15 1.45D-09 XBig12= 6.19D-02 2.32D-02. 66 vectors produced by pass 3 Test12= 4.74D-15 1.45D-09 XBig12= 2.83D-05 7.10D-04. 34 vectors produced by pass 4 Test12= 4.74D-15 1.45D-09 XBig12= 1.44D-09 3.38D-06. 3 vectors produced by pass 5 Test12= 4.74D-15 1.45D-09 XBig12= 5.29D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 301 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 99.549 2.232 88.907 -2.271 1.859 70.632 143.472 3.560 161.162 -15.089 3.795 133.377 (Enter /mnt/data/applications/G09/g09/l716.exe) PT601.200S 2017-04-20T22:46:46.000+02:00 -18.76976 -18.75838 -10.00407 -9.99389 -9.92914 -9.91606 -9.91351 -9.90784 -9.90776 -9.89397 -0.96633 -0.95339 -0.76860 -0.70968 -0.67784 -0.66023 -0.58049 -0.54252 -0.50839 -0.47003 -0.43475 -0.42720 -0.41190 -0.40257 -0.39429 -0.38246 -0.37659 -0.35955 -0.35521 -0.34295 -0.32534 -0.32123 -0.31054 -0.29987 -0.29476 -0.29136 -0.21255 -0.20096 -0.08026 -0.06590 0.07249 0.08496 0.09036 0.10502 0.10827 0.12122 0.12581 0.13548 0.14524 0.15894 0.16307 0.16555 0.17323 0.18024 0.18642 0.19193 0.20972 0.21648 0.22755 0.23356 0.24276 0.25650 0.27141 0.27437 0.28763 0.29688 0.31316 0.33256 0.33895 0.35300 0.36605 0.38210 0.39577 0.41505 0.42881 0.44944 0.45541 0.47387 0.47816 0.49302 0.49805 0.51447 0.54158 0.54905 0.62468 0.66693 0.69291 0.72828 0.75301 0.78575 0.82216 0.84203 0.87283 0.89040 0.91958 0.94202 0.94747 0.96197 0.99586 1.01100 1.05379 1.09720 1.10268 1.11322 1.13555 1.15882 1.16708 1.20164 1.24861 1.31632 1.36469 1.44043 1.61137 1.68112 22.37274 22.48571 22.54488 22.59234 22.62519 22.63512 22.65762 22.67261 41.51068 41.53869 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 O O C C C C C C C C H H H H H H H H H H H H -0.199087 -0.200255 -0.246007 -0.431469 -0.408311 -0.392985 -0.510239 0.188477 0.201353 -0.777667 0.238255 0.233475 0.234905 0.190436 0.222749 0.217360 0.217155 0.218055 0.248448 0.284109 0.222393 0.248850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.199087 -0.200255 -0.007752 0.036911 0.004873 0.041530 -0.043736 0.188477 0.201353 -0.022314 0.00000 -1.21359075e+00 -1.35903063e-02 1.24102624e+00 9.95493746e+01 2.23171364e+00 8.89071586e+01 -2.27094775e+00 1.85904300e+00 7.06318489e+01 -17.9355 -0.0004 0.0002 0.0005 3.5386 20.6088 44.5485 72.6411 124.6318 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 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