Gaussian 09 GINC-KIMIK2019 CBGUSER 000220001 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.06119999999999 0 1 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27241.inp" -scrdir="/scratch/" chk=000220001.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220001 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 10 10 10 11 6 19 7 20 8 22 9 23 11 7 8 12 9 13 10 14 11 15 16 17 18 21 1.4347 0.9925 1.4442 0.9836 1.4296 0.989 1.4252 0.9955 1.2069 1.5465 1.5521 1.1129 1.5389 1.1165 1.5215 1.1142 1.539 1.1186 1.0981 1.0947 1.1006 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 8 16 16 17 5 5 9 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 10 10 10 11 11 11 19 20 22 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 16 17 18 17 18 18 9 21 21 109.4097 109.8782 109.7077 109.3926 108.3434 104.5255 108.4695 111.721 111.2328 112.2093 103.1873 107.407 110.2487 112.727 111.5107 111.3641 108.5881 110.9442 102.6732 111.1887 111.177 111.9242 111.373 107.5134 103.9205 112.8041 111.6062 109.1727 110.5925 112.2059 111.3742 107.8753 107.2309 107.3425 122.1623 123.8615 113.9761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 22 22 22 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 4 4 7 7 15 15 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 7 8 12 6 9 13 6 10 14 7 11 15 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 16 17 18 16 17 18 16 17 18 5 21 5 21 5 21 -46.5162 -165.7699 74.3482 -148.6182 92.0865 -29.4189 -59.7774 62.7043 -177.5701 -39.6855 84.3653 -159.9759 48.2361 163.7843 -70.0862 162.851 -81.6008 44.5287 -70.9002 44.648 170.7776 59.6383 -62.6951 171.8801 -57.3088 -179.6421 54.9331 176.9782 54.6448 -70.78 51.9264 -69.0775 167.5757 -61.0611 177.935 54.5882 172.7306 51.7267 -71.6201 46.2373 166.7374 -72.8975 167.1967 -72.3031 48.0619 -67.7966 52.7036 173.0686 -155.1526 24.9738 -31.9755 148.151 92.7116 -87.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 123 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20770 LenC2= 3886 LenP2D= 13615. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.13D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00419 0.00471 0.00506 0.00572 0.01176 0.01519 0.01576 0.02184 0.03643 0.04196 0.04217 0.04628 0.04908 0.05055 0.05358 0.05613 0.05672 0.05764 0.05898 0.07387 0.07428 0.07818 0.08523 0.13570 0.15112 0.15672 0.16004 0.16022 0.16063 0.16099 0.16292 0.16811 0.16948 0.17166 0.18852 0.19269 0.20013 0.20170 0.21963 0.23299 0.27173 0.28680 0.29271 0.30345 0.31702 0.32020 0.32082 0.32522 0.32612 0.33205 0.33632 0.33875 0.34320 0.36052 0.39588 0.40890 0.43047 0.48451 0.48966 0.49638 0.50990 0.90483 RFO step: Lambda=-3.83886664D-07. 1 2 3 0.00154537 0.00000106 0.00000000 0.00000078 0.00000011 0.00000011 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 D48 D49 D50 D51 D52 D53 D54 2.77949 1.88295 2.81215 1.88220 2.78081 1.88298 2.79401 1.88890 2.37984 2.91719 2.92636 2.09649 2.90582 2.09241 2.90596 2.08961 2.90263 2.08545 2.08423 2.09051 2.08645 2.10521 1.85055 1.86629 1.83571 1.83663 1.89591 1.84161 1.92458 1.96160 1.91314 1.92570 1.84372 1.87664 1.92335 1.98417 1.90617 1.92758 1.89383 1.94975 1.82801 1.94955 1.91957 1.91920 1.93786 1.82216 1.84649 1.96104 1.95452 1.93401 1.91530 1.93826 1.92580 1.89451 1.90046 1.88872 2.15102 2.11768 2.01028 -0.62995 -2.73684 1.46690 -2.85060 1.30811 -0.79374 -0.86650 1.29027 -2.91609 -0.70216 1.41492 -2.82639 0.77674 2.83027 -1.29161 2.80782 -1.42183 0.73947 -1.32720 0.72633 2.88763 0.95044 -1.20645 2.94060 -1.11296 3.01333 0.87720 3.02913 0.87224 -1.26389 0.91031 -1.12311 2.97011 -1.12408 3.12569 0.93572 3.00947 0.97605 -1.21391 0.90862 3.00330 -1.18557 3.03357 -1.15495 0.93938 -1.11327 0.98140 3.07573 -1.90306 1.14116 0.19860 -3.04037 2.39971 -0.83925 0.00000 0.00000 -0.00004 -0.00013 0.00002 -0.00008 0.00011 -0.00001 0.00013 -0.00004 -0.00019 0.00006 0.00002 0.00008 0.00004 -0.00001 0.00000 -0.00006 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00008 0.00000 0.00005 0.00007 -0.00007 0.00002 -0.00003 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00006 0.00003 -0.00002 0.00004 0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00009 -0.00006 -0.00002 0.00000 0.00003 0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00004 0.00000 0.00007 0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 -0.00004 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00005 0.00019 -0.00002 0.00020 -0.00001 0.00008 0.00003 -0.00005 -0.00007 0.00000 -0.00015 -0.00004 -0.00002 0.00016 0.00004 -0.00005 -0.00002 0.00020 -0.00010 0.00003 0.00003 0.00007 0.00012 0.00001 -0.00030 -0.00026 -0.00002 0.00004 -0.00005 0.00001 -0.00016 0.00006 0.00010 -0.00024 -0.00002 -0.00006 -0.00009 0.00010 0.00029 -0.00012 -0.00004 0.00006 0.00006 -0.00009 0.00012 -0.00012 0.00027 -0.00013 -0.00004 0.00032 -0.00031 -0.00003 0.00009 -0.00003 0.00005 -0.00005 -0.00002 0.00007 -0.00001 -0.00003 0.00070 0.00089 0.00080 -0.00060 -0.00035 -0.00066 0.00121 0.00118 0.00133 0.00006 0.00011 -0.00018 0.00069 0.00046 0.00084 0.00055 0.00033 0.00071 0.00061 0.00039 0.00077 -0.00023 -0.00013 -0.00027 -0.00016 -0.00006 -0.00020 -0.00020 -0.00010 -0.00024 -0.00013 -0.00037 -0.00017 0.00023 0.00000 0.00020 -0.00004 -0.00028 -0.00008 0.00072 0.00081 0.00082 0.00058 0.00067 0.00068 0.00059 0.00069 0.00070 0.00029 0.00061 0.00030 0.00061 0.00044 0.00076 -0.00014 0.00003 -0.00026 -0.00018 0.00002 -0.00016 0.00041 0.00008 0.00017 -0.00008 -0.00051 0.00015 -0.00015 0.00016 0.00018 -0.00003 -0.00034 -0.00009 -0.00002 0.00000 -0.00002 -0.00008 -0.00004 -0.00012 0.00020 0.00033 0.00012 -0.00023 0.00032 0.00004 -0.00011 -0.00013 -0.00006 -0.00016 0.00022 0.00017 0.00015 -0.00031 0.00000 0.00009 -0.00018 -0.00026 0.00034 0.00003 -0.00011 -0.00019 -0.00019 0.00016 0.00006 0.00023 -0.00016 -0.00026 0.00015 -0.00003 0.00025 0.00007 0.00014 -0.00021 0.00010 -0.00073 -0.00071 -0.00059 -0.00058 -0.00067 -0.00032 -0.00170 -0.00197 -0.00200 0.00077 0.00079 0.00088 0.00196 0.00182 0.00166 0.00177 0.00164 0.00147 0.00156 0.00143 0.00126 0.00063 0.00068 0.00059 0.00060 0.00066 0.00056 0.00080 0.00086 0.00077 0.00011 0.00031 -0.00017 0.00019 0.00039 -0.00009 0.00009 0.00030 -0.00018 -0.00034 -0.00065 -0.00063 -0.00045 -0.00076 -0.00075 -0.00018 -0.00049 -0.00048 0.00021 0.00048 0.00005 0.00032 0.00043 0.00071 0.00005 0.00002 -0.00007 -0.00019 0.00010 -0.00013 0.00036 0.00001 0.00017 -0.00024 -0.00055 0.00013 0.00001 0.00021 0.00014 -0.00004 -0.00014 -0.00019 0.00001 0.00004 0.00005 0.00004 -0.00003 -0.00043 -0.00007 0.00031 0.00016 -0.00028 0.00033 -0.00011 -0.00005 -0.00003 -0.00031 -0.00017 0.00016 0.00008 0.00025 -0.00002 -0.00012 0.00005 -0.00012 -0.00019 0.00025 0.00015 -0.00023 0.00008 -0.00032 0.00013 0.00038 -0.00009 -0.00019 -0.00017 0.00012 0.00001 0.00019 0.00005 0.00021 -0.00022 0.00006 -0.00003 0.00018 0.00021 -0.00119 -0.00102 -0.00098 -0.00049 -0.00079 -0.00066 0.00083 0.00090 0.00070 0.00264 0.00228 0.00250 0.00233 0.00196 0.00218 0.00218 0.00181 0.00203 0.00040 0.00055 0.00032 0.00045 0.00060 0.00037 0.00061 0.00076 0.00053 -0.00002 -0.00005 -0.00034 0.00042 0.00039 0.00011 0.00005 0.00002 -0.00026 0.00038 0.00016 0.00019 0.00012 -0.00009 -0.00007 0.00041 0.00019 0.00022 0.00050 0.00109 0.00034 0.00093 0.00087 0.00146 2.77954 1.88297 2.81208 1.88202 2.78091 1.88285 2.79437 1.88891 2.38002 2.91696 2.92582 2.09662 2.90583 2.09262 2.90609 2.08957 2.90249 2.08526 2.08424 2.09055 2.08650 2.10525 1.85052 1.86586 1.83564 1.83693 1.89607 1.84133 1.92490 1.96149 1.91309 1.92567 1.84341 1.87647 1.92350 1.98425 1.90642 1.92756 1.89371 1.94980 1.82789 1.94935 1.91983 1.91935 1.93764 1.82224 1.84617 1.96117 1.95489 1.93392 1.91511 1.93809 1.92592 1.89452 1.90065 1.88877 2.15123 2.11746 2.01035 -0.62998 -2.73666 1.46711 -2.85179 1.30709 -0.79472 -0.86699 1.28948 -2.91675 -0.70134 1.41583 -2.82569 0.77938 2.83255 -1.28911 2.81015 -1.41987 0.74165 -1.32503 0.72814 2.88967 0.95083 -1.20590 2.94092 -1.11252 3.01393 0.87757 3.02974 0.87300 -1.26337 0.91029 -1.12316 2.96978 -1.12366 3.12608 0.93583 3.00952 0.97608 -1.21417 0.90900 3.00346 -1.18538 3.03369 -1.15504 0.93931 -1.11286 0.98160 3.07595 -1.90256 1.14225 0.19894 -3.03944 2.40058 -0.83779 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000041 0.005068 0.001545 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.565237e-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 10 10 10 11 6 19 7 20 8 22 9 23 11 7 8 12 9 13 10 14 11 15 16 17 18 21 1.4708 0.9964 1.4881 0.996 1.4715 0.9964 1.4785 0.9996 1.2594 1.5437 1.5486 1.1094 1.5377 1.1073 1.5378 1.1058 1.536 1.1036 1.1029 1.1063 1.1041 1.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 8 9 1 1 1 7 7 8 2 2 2 6 6 9 3 3 3 6 6 10 4 4 4 7 7 11 8 8 8 16 16 17 5 5 9 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 10 10 10 11 11 11 19 20 22 23 7 8 12 8 12 12 6 9 13 9 13 13 6 10 14 10 14 14 7 11 15 11 15 15 16 17 18 17 18 18 9 21 21 106.0287 106.9305 105.1785 105.2309 108.6278 105.5165 110.2702 112.3915 109.6147 110.3347 105.6372 107.5235 110.1996 113.6846 109.2156 110.4425 108.5083 111.7126 104.7373 111.7009 109.9835 109.9621 111.0313 104.4021 105.7961 112.3593 111.9855 110.8105 109.7386 111.0541 110.3404 108.5472 108.8883 108.2158 123.2444 121.3341 115.1807 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 19 19 19 20 20 20 22 22 22 23 23 23 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 2 2 2 6 6 6 13 13 13 3 3 3 6 6 6 14 14 14 4 4 7 7 15 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 6 7 7 7 8 8 8 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 7 8 12 6 9 13 6 10 14 7 11 15 2 9 13 2 9 13 2 9 13 3 10 14 3 10 14 3 10 14 4 11 15 4 11 15 4 11 15 16 17 18 16 17 18 16 17 18 5 21 5 21 5 -36.0935 -156.8095 84.0473 -163.3275 74.9491 -45.4777 -49.6468 73.9269 -167.0794 -40.2311 81.0692 -161.94 44.5039 162.1628 -74.0037 160.8761 -81.465 42.3685 -76.0432 41.6157 165.4491 54.456 -69.1247 168.4839 -63.768 172.6513 50.26 173.5563 49.9756 -72.4158 52.157 -64.3494 170.1748 -64.4048 179.0889 53.613 172.4302 55.9238 -69.552 52.0602 172.0761 -67.9279 173.8106 -66.1735 53.8225 -63.7857 56.2302 176.2261 -109.0372 65.3839 11.3788 -174.2001 137.4932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 1.13225 0.85958 0.93493 0.91281 1.16375 0.97004 1.33514 0.42882 0.21575 0.52367 1.13226 0.85957 0.93444 0.91595 1.22345 1.07575 1.16720 0.45191 0.33525 0.40343 1.13228 0.85956 0.94146 0.89668 1.29648 1.11859 1.05075 0.48881 0.32281 0.32747 1.13229 0.85953 0.94322 0.89443 1.32768 1.09506 1.03940 0.51730 0.30773 0.30810 1.13249 0.85919 0.97961 0.83492 1.34987 0.95101 1.09260 0.43252 0.32895 0.19242 1.17442 0.81401 0.74272 0.55943 0.84938 0.76671 0.94184 0.01927 0.00285 0.22408 1.17441 0.81401 0.74293 0.58040 0.87223 0.72476 0.96220 0.05046 0.02319 0.27902 1.17443 0.81410 0.74742 0.51133 0.90074 0.92075 0.73246 0.08067 0.15631 0.02440 1.17439 0.81406 0.74809 0.53593 0.89677 0.94389 0.73848 0.08166 0.18724 0.01518 1.17420 0.81430 0.72571 0.68702 0.87920 0.94093 0.91579 0.16083 0.23633 0.21313 1.17467 0.81386 0.80829 0.48212 0.96073 0.66128 0.86324 0.14485 0.13503 0.07449 0.51238 0.26022 0.50309 0.20537 0.51647 0.26350 0.50635 0.23349 0.51048 0.24949 0.51326 0.27323 0.50790 0.24067 0.47238 0.16037 0.48179 0.13868 0.51354 0.27692 0.48011 0.16854 0.47489 0.16510 -0.8652 -1.6277 1.3651 2.2938 -67.8700 -60.6870 -74.8058 2.5339 -0.9746 2.6060 -0.0824 7.1006 -7.0182 2.5339 -0.9746 2.6060 -31.1908 -7.8803 36.4497 -19.0741 -2.9369 21.6709 4.3849 -15.9091 0.1868 9.4529 -1668.2404 -346.7061 -447.0867 5.9874 -119.9537 8.7116 17.0265 -89.3803 15.9188 -341.4196 -408.5786 -135.9509 20.6637 -6.2265 5.8442 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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641541 0.000000 2.731399 4.137921 0.000000 4.233842 2.801336 5.075367 0.000000 5.116149 2.837348 5.319121 3.297536 0.000000 1.470845 2.415779 2.451580 3.073261 4.381273 0.000000 2.448868 1.488127 3.000540 2.486440 2.845817 1.543712 0.000000 2.404178 3.795493 1.471543 4.076540 5.204355 1.548563 2.569507 0.000000 3.819116 2.440698 4.015955 1.478529 2.462968 2.579656 1.537692 3.317261 0.000000 2.984998 4.960222 2.490880 5.046117 6.664386 2.554178 3.929635 1.537766 4.607273 0.000000 4.985024 2.981901 5.046145 2.382246 1.259359 3.943537 2.553590 4.654426 1.536008 6.048930 0.000000 2.127166 2.791591 3.417627 2.641257 4.789476 1.109415 2.182585 2.196104 2.700918 2.734104 4.173994 0.000000 2.808441 2.139729 2.547947 3.441922 2.817288 2.175822 1.107257 2.677937 2.186287 4.171701 2.781467 3.082449 0.000000 3.369995 4.165492 2.053302 3.837385 4.996402 2.188877 2.746530 1.105773 2.981079 2.179106 4.259439 2.618053 2.822211 0.000000 4.225893 3.417226 3.832166 2.071774 3.260654 2.817635 2.202943 3.038291 1.103574 4.255399 2.186700 2.908640 2.616491 2.366373 0.000000 3.907840 5.879697 2.688288 5.922637 7.346720 3.504619 4.736097 2.174114 5.348122 1.102925 6.718978 3.782234 4.789607 2.537434 4.840788 0.000000 3.520578 5.225925 3.446620 4.783962 6.910170 2.867908 4.242334 2.193354 4.635229 1.106253 6.147156 2.604966 4.706644 2.510330 4.223751 1.793443 0.000000 2.617997 5.003460 2.820998 5.525419 7.068922 2.757570 4.239803 2.182681 5.168834 1.104101 6.594663 2.962977 4.497611 3.095953 5.016207 1.795523 1.790657 0.000000 0.996416 2.024292 3.474838 4.119312 4.723148 1.991375 2.409649 3.230673 3.804300 3.948729 4.771240 2.516307 2.840381 4.076097 4.447069 4.890269 4.392855 3.588650 0.000000 3.476693 0.996019 4.625291 3.240235 2.168451 3.262907 2.017386 4.492127 2.712061 5.779286 2.707015 3.722129 2.294989 4.752324 3.739289 6.629396 6.100833 5.865342 2.818992 0.000000 5.972588 4.022419 5.887937 2.741921 2.070316 4.815177 3.553200 5.400924 2.248664 6.727778 1.114030 4.900787 3.802202 4.831034 2.541855 7.343535 6.706874 7.376520 5.805632 3.762788 0.000000 2.196795 3.973675 0.996430 5.379406 5.554925 2.489714 3.147957 1.981448 4.427777 2.738842 5.442562 3.496596 2.746843 2.851010 4.456945 3.080464 3.743826 2.664716 2.915734 4.493532 6.385501 0.000000 3.968741 2.232698 5.292015 0.999564 3.255395 3.102833 2.476744 4.386467 1.990399 5.338328 2.684378 2.695638 3.495349 4.378397 2.858855 6.302374 5.145962 5.630977 3.642235 2.699065 3.236504 5.416897 0.000000 1.8054091 0.6115805 0.5989131 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 3882 LenP2D= 13592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.24D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.920137734227 -611.009094612085 -0.088956877858 -611.133787229047 -0.124692616961 -610.790401523559 0.343385705488 -611.145664301363 -0.355262777804 -611.179984960409 -0.034320659046 -611.180543665333 -0.000558704924 -611.180603389892 -0.000059724559 -611.180604447334 -0.000001057442 -611.180665138805 -0.000060691470 -611.180665295053 -0.000000156248 -611.180665251670 0.000000043382 -611.180665325130 -0.000000073460 -611.180665328191 -0.000000003061 -611.180665328340 -0.000000000149 -611.180665328350 -0.000000000010 -611.180665328349 0.000000000001 -611.180665328 17 6.089885094819e+02 -2.815890716655e+03 9.052571085845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.40413665e-01 -6.40391247e-01 5.37062645e-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 0.015327979 -0.019996422 -0.004060642 -0.014145138 -0.023372487 0.005616739 0.003475460 -0.001236593 -0.029329266 -0.004443986 -0.004085764 0.030507471 -0.009101125 -0.022032052 -0.070291682 -0.002907606 0.012554261 -0.000804978 0.008593516 0.016178508 -0.004729718 -0.008597765 0.005631379 0.012436988 0.002059167 0.012416794 -0.006603637 0.008358664 0.001346245 0.004423955 0.019758224 0.018664305 0.049625299 -0.003414693 0.006549550 -0.003530615 0.002113213 0.003979206 0.007812090 0.002131572 -0.005113378 0.005979495 -0.001655636 -0.006457500 -0.005447888 0.000661496 0.004036764 -0.002579658 -0.001838995 0.003057994 0.006663807 -0.001587443 -0.003358728 -0.000689733 -0.002241712 0.003555490 -0.000661822 -0.003576462 -0.003329904 -0.001849802 -0.008778576 0.003105735 0.007319213 -0.000110386 -0.002835334 0.003402730 -0.000079766 0.000741930 -0.003208346 0.070291682 0.014069643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -611.195112683264 -611.195308937586 -0.000196254322 -611.195299072457 0.000009865129 -611.195313894201 -0.000014821744 -611.195296119351 0.000017774850 -611.195294016584 0.000002102767 -611.195296528039 -0.000002511455 -611.195296529714 -0.000000001675 -611.195296550599 -0.000000020886 -611.195296550736 -0.000000000137 -611.195296550751 -0.000000000015 -611.195296550768 -0.000000000017 -611.195296551 12 6.084626271465e+02 -2.803408293637e+03 8.991879028754e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 -18.806672 -18.796582 -18.795493 -18.767537 -18.752755 -10.020503 -9.987588 -9.978349 -9.963707 -9.958424 -9.884742 -1.000462 -0.973083 -0.954050 -0.937708 -0.914391 -0.733700 -0.694560 -0.652808 -0.587554 -0.550221 -0.536859 -0.506947 -0.482521 -0.469332 -0.436245 -0.430160 -0.426057 -0.408810 -0.400152 -0.388348 -0.369273 -0.363114 -0.338347 -0.325919 -0.318187 -0.315796 -0.295804 -0.279119 -0.274694 -0.267543 -0.236676 -0.226872 -0.218363 -0.118437 0.007970 0.044977 0.063646 0.070053 0.082665 0.088341 0.098319 0.117204 0.122358 0.126042 0.131656 0.139416 0.149491 0.158653 0.174928 0.178317 0.185101 0.201610 0.212753 0.230265 0.242915 0.248494 0.275694 0.287768 0.295452 0.315994 0.338613 0.352758 0.366486 0.377978 0.388230 0.390180 0.406368 0.431642 0.449527 0.461511 0.462533 0.490437 0.516601 0.553436 0.596390 0.620154 0.626958 0.633681 0.662381 0.723428 0.736383 0.744432 0.767574 0.783642 0.809395 0.815457 0.852973 0.876267 0.896079 0.912351 0.917466 0.954093 0.959799 0.990880 0.997632 1.028403 1.044379 1.052275 1.083562 1.094555 1.115962 1.134286 1.178681 1.225217 1.230062 1.329569 1.384975 1.576351 1.610801 1.654594 1.712754 1.765284 22.356524 22.454434 22.528086 22.611244 22.619638 22.645598 41.450380 41.464391 41.491745 41.508699 41.521503 29.117540 29.118586 29.118376 29.118316 29.118594 15.956125 15.957391 15.958089 15.958302 15.960040 15.956041 2.550068 2.482995 2.547986 2.559540 2.656303 1.778476 1.689983 1.616233 1.617358 1.638660 1.612796 1.462936 1.297655 1.604374 1.586127 1.617841 1.705567 2.169914 1.547435 1.387984 1.440962 1.794150 1.584801 1.732163 1.496487 2.131488 2.135219 2.234435 2.154586 2.224249 2.250150 2.292881 2.292110 2.121766 1.977814 1.884132 1.809220 1.656990 1.429939 1.330375 1.651234 1.743908 1.589555 1.667495 1.646788 1.589558 1.556127 1.580022 1.440431 1.347489 1.340605 1.515503 1.648472 1.889415 2.447722 2.013182 1.510963 1.550488 1.351335 2.030183 1.662684 1.989756 1.771998 2.163122 1.737628 1.763144 2.351805 1.890430 2.231749 3.096605 2.163335 2.000438 2.070267 2.109246 2.502287 2.432363 2.722675 2.429673 2.390962 2.571447 2.413838 2.696809 2.808665 2.777905 2.813111 2.819442 2.951222 2.994320 2.952378 2.907303 3.011819 2.700811 2.888274 3.055684 2.760095 3.003563 2.570322 2.736673 2.795664 2.680545 2.711125 2.725874 2.936777 2.693835 2.849794 3.107983 3.086465 4.944935 4.891779 4.901368 4.986322 4.861491 57.415212 57.409882 57.401219 57.402979 57.379416 57.377827 105.849060 105.850585 105.848040 105.849127 105.847393 6.084626271465D+02 PT1356.500S 2017-11-27T13:22:00.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C H H H H H H H H H H H H -0.476742 -0.499217 -0.434884 -0.424733 -0.153569 -0.094697 -0.223621 -0.062606 -0.135687 -0.747443 -0.118577 0.227399 0.291540 0.220027 0.260165 0.240029 0.213501 0.251431 0.367251 0.379535 0.209537 0.351351 0.360010 0.00000 -10.02050 -9.98759 -9.97835 -9.96371 -9.95842 -9.88474 -1.00046 -0.97308 -0.95405 -0.93771 -0.91439 -0.73370 -0.69456 -0.65281 -0.58755 -0.55022 -0.53686 -0.50695 -0.48252 -0.46933 -0.43624 -0.43016 -0.42606 -0.40881 -0.40015 -0.38835 -0.36927 -0.36311 -0.33835 -0.32592 -0.31819 -0.31580 -0.29580 -0.27912 -0.27469 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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 -18.80667 -18.79658 -18.79549 -18.76754 -18.75276 -10.02050 -9.98759 -9.97835 -9.96371 -9.95842 -9.88474 -1.00046 -0.97308 -0.95405 -0.93771 -0.91439 -0.73370 -0.69456 -0.65281 -0.58755 -0.55022 -0.53686 -0.50695 -0.48252 -0.46933 -0.43624 -0.43016 -0.42606 -0.40881 -0.40015 -0.38835 -0.36927 -0.36311 -0.33835 -0.32592 -0.31819 -0.31580 -0.29580 -0.27912 -0.27469 -0.26754 -0.23668 -0.22687 -0.21836 -0.11844 0.00797 0.04498 0.06365 0.07005 0.08267 0.08834 0.09832 0.11720 0.12236 0.12604 0.13166 0.13942 0.14949 0.15865 0.17493 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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 1.13232 0.85951 0.93928 0.92586 1.14087 0.96986 1.33388 0.41904 0.23721 0.52789 1.13232 0.85952 0.93639 0.93212 1.15707 1.07465 1.21004 0.40367 0.36986 0.43657 1.13236 0.85948 0.94590 0.91322 1.31002 1.08278 1.04370 0.50384 0.30098 0.35187 1.13241 0.85940 0.95212 0.91726 1.31539 1.08413 1.01917 0.51026 0.29513 0.33081 1.13257 0.85915 0.97934 0.86829 1.28572 1.07987 0.99211 0.42458 0.29246 0.29990 1.17443 0.81400 0.74084 0.57085 0.84708 0.75969 0.94425 0.01108 0.00965 0.21494 1.17443 0.81401 0.74043 0.58196 0.87040 0.71910 0.96238 0.03627 0.01985 0.27798 1.17447 0.81409 0.74514 0.52988 0.89081 0.91520 0.73198 0.09502 0.13794 0.03223 1.17442 0.81403 0.74656 0.56054 0.88885 0.95241 0.72425 0.08756 0.19299 0.00939 1.17423 0.81432 0.72589 0.68855 0.87980 0.93606 0.90165 0.16408 0.23476 0.18882 1.17475 0.81393 0.80831 0.46781 0.91405 0.82657 0.70318 0.13251 0.09697 0.11185 0.51296 0.27084 0.50825 0.21806 0.51987 0.26952 0.51275 0.23593 0.50851 0.25370 0.50877 0.28661 0.50718 0.24940 0.46907 0.15677 0.46704 0.14625 0.50839 0.27827 0.47581 0.17031 0.47269 0.16148 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 -0.485719 -0.512209 -0.444148 -0.416085 -0.213989 -0.086800 -0.196806 -0.066738 -0.150991 -0.708161 -0.049928 0.216200 0.273690 0.210614 0.251323 0.237790 0.204618 0.243417 0.374164 0.386704 0.213341 0.353881 0.365832 0.00000 -4.74692267e-01 1.91840307e-01 3.55979285e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2065 0.4876 0.9048 1.5850 -71.9855 -62.2914 -73.3249 -0.9542 1.5840 0.7024 -2.7849 6.9092 -4.1243 -0.9542 1.5840 0.7024 -26.3469 12.0614 23.8518 -19.7587 11.8587 22.8328 -5.3445 -7.2846 -0.4741 16.5519 -1825.0368 -378.2071 -397.2221 -55.0844 -84.9881 -23.4400 -6.0519 -40.9731 -13.3268 -349.5036 -413.0886 -132.7262 -2.2259 -8.2910 -14.1093 0 -611.1952966 6.03E-9 5.931E-5 -2.070496,5.1368251,-3.0663291,-0.7094374,1.1776517,0.5222128 C01 [X(C6H12O5)] -0.4746923 0.1918403 0.3559793 @ 0.000088872 0.000044314 -0.000008172 -0.000065275 -0.000014584 0.000017999 -0.000013917 -0.000104459 -0.000035296 -0.000004256 -0.000031404 0.000091802 -0.000081135 -0.000062892 -0.000094298 0.000030767 -0.000014263 -0.000042623 0.000039992 -0.000030311 0.000037855 -0.000160668 -0.000065141 0.000051205 0.000038592 0.000108907 -0.000206068 0.000059991 -0.000045931 0.000018154 0.000082680 0.000026061 0.000151520 -0.000017316 0.000040375 0.000049191 -0.000007176 -0.000004398 -0.000080702 0.000008331 -0.000003453 -0.000043590 -0.000058606 -0.000043030 0.000050424 -0.000019542 0.000021573 -0.000036378 -0.000009169 0.000016234 -0.000008894 0.000008671 -0.000013329 -0.000001210 -0.000007200 0.000007698 -0.000019487 0.000094129 0.000054220 0.000093692 -0.000015887 0.000018551 -0.000025240 -0.000017940 0.000075781 -0.000002251 0.000026063 0.000019481 0.000042369 152.06119999999999 AuxInfo=1/0/N:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000220001 EM64L-G09RevD.01 27-Nov-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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1020.inp" -scrdir="/scratch/" chk=000220001-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220001 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| 0.000290 0.000084 0.009560 0.004146 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.278259e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 684.5624567446 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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641540 0.000000 2.731399 4.137921 0.000000 4.233843 2.801336 5.075367 0.000000 5.116148 2.837347 5.319121 3.297536 0.000000 1.470845 2.415778 2.451581 3.073262 4.381273 0.000000 2.448868 1.488127 3.000539 2.486441 2.845817 1.543712 0.000000 2.404179 3.795493 1.471542 4.076541 5.204355 1.548564 2.569507 0.000000 3.819116 2.440698 4.015955 1.478529 2.462968 2.579656 1.537693 3.317261 0.000000 2.984999 4.960222 2.490880 5.046118 6.664386 2.554178 3.929635 1.537767 4.607274 0.000000 4.985024 2.981901 5.046146 2.382246 1.259359 3.943536 2.553590 4.654426 1.536008 6.048930 0.000000 2.127166 2.791591 3.417627 2.641258 4.789476 1.109415 2.182585 2.196105 2.700919 2.734104 4.173995 0.000000 2.808442 2.139729 2.547948 3.441923 2.817287 2.175822 1.107256 2.677938 2.186287 4.171701 2.781467 3.082449 0.000000 3.369996 4.165491 2.053302 3.837385 4.996402 2.188877 2.746530 1.105773 2.981079 2.179107 4.259438 2.618053 2.822211 0.000000 4.225893 3.417226 3.832166 2.071775 3.260654 2.817636 2.202944 3.038291 1.103574 4.255400 2.186700 2.908641 2.616491 2.366373 0.000000 3.907841 5.879697 2.688287 5.922637 7.346720 3.504619 4.736097 2.174114 5.348122 1.102924 6.718978 3.782234 4.789607 2.537434 4.840788 0.000000 3.520579 5.225925 3.446620 4.783963 6.910170 2.867909 4.242334 2.193355 4.635229 1.106254 6.147156 2.604966 4.706645 2.510330 4.223751 1.793443 0.000000 2.617998 5.003460 2.820997 5.525419 7.068922 2.757570 4.239803 2.182682 5.168834 1.104100 6.594663 2.962976 4.497611 3.095953 5.016207 1.795523 1.790658 0.000000 0.996416 2.024293 3.474839 4.119313 4.723148 1.991375 2.409649 3.230673 3.804301 3.948729 4.771240 2.516307 2.840381 4.076097 4.447069 4.890268 4.392855 3.588650 0.000000 3.476693 0.996020 4.625292 3.240236 2.168451 3.262907 2.017386 4.492127 2.712061 5.779286 2.707015 3.722129 2.294989 4.752323 3.739289 6.629396 6.100834 5.865342 2.818992 0.000000 5.972587 4.022418 5.887937 2.741920 2.070316 4.815176 3.553200 5.400924 2.248664 6.727778 1.114030 4.900787 3.802202 4.831033 2.541855 7.343535 6.706873 7.376520 5.805632 3.762788 0.000000 2.196796 3.973675 0.996430 5.379406 5.554925 2.489714 3.147957 1.981449 4.427777 2.738842 5.442562 3.496596 2.746843 2.851010 4.456945 3.080464 3.743827 2.664717 2.915735 4.493532 6.385501 0.000000 3.968740 2.232698 5.292015 0.999565 3.255395 3.102833 2.476744 4.386468 1.990399 5.338328 2.684378 2.695638 3.495350 4.378397 2.858855 6.302374 5.145962 5.630977 3.642235 2.699066 3.236504 5.416897 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:10,11,8,9,6,7,5,3,4,1,2/CRV:2.3,7.1/rA:23OOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;s1;s2s6;s3s6;s4s7;s8;s5s9;s6;s7;s8;s9;s10;s10;s10;s1;s2;s11;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8054091 0.6115805 0.5989131 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= 3882 LenP2D= 13592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.24D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -610.951467892049 -611.032735341404 -0.081267449355 -611.141411961998 -0.108676620594 -610.659938516171 0.481473445827 -611.143302517992 -0.483364001821 -611.194870585431 -0.051568067439 -611.195277304760 -0.000406719329 -611.195385797399 -0.000108492639 -611.195389975397 -0.000004177998 -611.195315674464 0.000074300933 -611.195315685764 -0.000000011300 -611.195315769766 -0.000000084002 -611.195315838996 -0.000000069230 -611.195315845525 -0.000000006530 -611.195315845746 -0.000000000221 -611.195315845774 -0.000000000028 -611.195315845770 0.000000000004 -611.195315846 17 6.084625090356e+02 -2.803408199218e+03 8.991879175915e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147478. 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= 8.95D+01 3.61D+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= 2.11D+01 1.19D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 3.59D-02 2.02D-02. 69 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 2.11D-05 4.47D-04. 40 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 1.11D-09 4.54D-06. 3 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 9.01D-14 4.96D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 90.107 -2.705 80.351 -4.398 1.582 71.187 121.867 -8.572 148.462 -8.637 10.505 128.344 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.800S 2017-11-27T13:25:27.000+01:00 -18.80667 -18.79658 -18.79549 -18.76754 -18.75276 -10.02050 -9.98759 -9.97835 -9.96371 -9.95843 -9.88475 -1.00046 -0.97308 -0.95405 -0.93771 -0.91439 -0.73370 -0.69456 -0.65281 -0.58756 -0.55022 -0.53686 -0.50695 -0.48252 -0.46933 -0.43624 -0.43016 -0.42606 -0.40881 -0.40016 -0.38835 -0.36928 -0.36311 -0.33835 -0.32592 -0.31819 -0.31580 -0.29580 -0.27912 -0.27469 -0.26754 -0.23668 -0.22687 -0.21836 -0.11843 0.00797 0.04497 0.06365 0.07005 0.08266 0.08834 0.09833 0.11720 0.12236 0.12603 0.13165 0.13942 0.14949 0.15865 0.17493 0.17831 0.18510 0.20161 0.21275 0.23026 0.24292 0.24849 0.27570 0.28779 0.29546 0.31599 0.33862 0.35275 0.36648 0.37796 0.38822 0.39016 0.40634 0.43165 0.44951 0.46151 0.46250 0.49043 0.51659 0.55344 0.59639 0.62015 0.62695 0.63367 0.66238 0.72343 0.73638 0.74443 0.76757 0.78364 0.80940 0.81545 0.85298 0.87627 0.89608 0.91234 0.91746 0.95410 0.95979 0.99088 0.99763 1.02840 1.04437 1.05228 1.08356 1.09456 1.11595 1.13428 1.17868 1.22521 1.23006 1.32957 1.38497 1.57636 1.61081 1.65459 1.71275 1.76527 22.35652 22.45443 22.52808 22.61124 22.61964 22.64559 41.45038 41.46439 41.49174 41.50869 41.52151 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 -0.485653 -0.512197 -0.444084 -0.416088 -0.214005 -0.087036 -0.196720 -0.066882 -0.150927 -0.708058 -0.049922 0.216229 0.273655 0.210652 0.251307 0.237777 0.204606 0.243398 0.374159 0.386708 0.213354 0.353895 0.365831 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 -0.111494 -0.125489 -0.090189 -0.050257 -0.214005 0.129193 0.076935 0.143771 0.100380 -0.022277 0.163431 0.00000 -4.46674546e-01 -3.39773773e-01 -2.71791516e-01 9.01071737e+01 -2.70451509e+00 8.03509751e+01 -4.39765649e+00 1.58208650e+00 7.11872870e+01 -16.4969 -7.8262 -0.0010 -0.0008 -0.0004 9.6593 51.1544 67.0473 89.9447 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 50.7257 67.0299 89.9290 125.2376 142.6446 178.3936 220.4159 223.2550 259.3766 276.3591 312.5885 335.1776 376.2849 457.1007 476.8373 511.8398 527.7083 563.6752 577.4438 644.6251 662.2834 760.8738 820.0013 831.1887 886.3263 909.7730 951.2072 962.9361 984.1467 1027.1755 1033.9300 1075.3062 1102.0189 1114.1233 1190.9928 1199.6010 1228.5097 1259.7072 1291.9473 1310.0597 1323.3989 1336.9077 1337.7493 1364.5626 1374.2022 1379.2825 1386.5555 1395.8007 1465.4665 1476.1268 1610.6643 2952.0681 2985.7300 2990.8101 3023.8417 3027.1740 3054.1635 3083.4994 3105.3224 3446.2178 3477.1440 3488.0395 3490.9183 5.2666 6.2407 4.2825 3.8452 6.6205 4.5045 1.1260 5.2033 3.6509 3.7354 3.7253 3.8029 3.8646 2.7170 2.6468 1.1667 1.2315 1.4124 3.1799 1.2088 2.4077 3.7808 3.6577 4.1184 2.4346 2.3509 2.4695 3.1025 2.5441 2.1704 2.2855 2.2182 2.3535 1.8222 1.2562 1.2653 1.2990 1.4024 1.3053 1.2707 1.3626 1.3049 1.2061 1.2964 1.2197 1.3863 1.2241 1.6580 1.0541 1.0537 7.9916 1.0888 1.0449 1.0748 1.0859 1.0849 1.0854 1.0978 1.1009 1.0649 1.0646 1.0643 1.0653 0.0080 0.0165 0.0204 0.0355 0.0794 0.0845 0.0322 0.1528 0.1447 0.1681 0.2145 0.2517 0.3224 0.3345 0.3546 0.1801 0.2021 0.2644 0.6247 0.2959 0.6222 1.2896 1.4491 1.6764 1.1269 1.1464 1.3165 1.6949 1.4518 1.3492 1.4395 1.5111 1.6840 1.3326 1.0499 1.0728 1.1551 1.3112 1.2837 1.2849 1.4061 1.3742 1.2717 1.4223 1.3570 1.5539 1.3866 1.9031 1.3338 1.3527 12.2150 5.5906 5.4879 5.6646 5.8498 5.8577 5.9651 6.1497 6.2547 7.4519 7.5837 7.6291 7.6490 0.4990 6.0856 5.9745 11.1706 6.6359 15.9844 0.5138 8.2592 7.5981 5.5362 25.9542 6.3705 7.7246 2.5693 20.5599 65.6829 98.4948 242.7187 11.0319 211.1121 71.2734 6.2132 35.4323 8.5935 26.0004 8.3963 56.1977 61.1902 10.7256 9.9517 39.3930 50.6641 2.2969 76.3271 69.4987 56.8935 9.9496 28.0509 15.0649 35.9767 13.3320 1.6036 7.1592 27.1477 62.2721 35.2978 30.3722 14.2055 13.8562 7.7137 102.4597 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