Gaussian 09 GINC-KIMIK2062 CBGUSER 000143563 EM64L-G09RevD.01 19-Jul-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 151.1161032 0 1 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26349.inp" -scrdir="/scratch/" chk=000143563.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 11 4 5 7 13 4 6 8 14 15 16 6 9 10 8 17 18 11 19 12 20 12 21 1.3405 1.5459 1.5163 1.5197 1.0893 1.5459 1.5163 1.5196 1.0892 1.0992 1.0986 1.4187 1.3763 1.3764 1.3491 1.0785 1.0785 1.3981 1.0833 1.398 1.0833 1.4118 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 4 4 4 6 6 8 2 2 2 3 3 15 2 2 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 1 1 9 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 13 7 13 13 6 8 14 8 14 14 3 15 16 15 16 16 6 9 9 5 10 10 8 17 17 7 18 18 11 19 19 12 20 20 9 12 12 11 21 21 97.1536 97.277 114.8463 108.5339 117.6928 117.6987 97.1569 97.2749 114.847 108.5304 117.6901 117.703 94.7724 113.3567 113.3663 113.3575 113.3706 108.2948 106.4089 131.9013 121.6478 106.4086 131.9098 121.6397 107.7407 125.9195 126.2978 107.7486 125.917 126.2926 117.088 121.806 121.1058 117.0933 121.7872 121.1193 119.5106 119.2253 121.2629 121.2628 119.5345 119.2014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 5 5 5 7 7 7 13 13 13 4 4 7 7 13 13 4 4 5 5 13 13 6 6 6 8 8 8 14 14 14 4 4 8 8 14 14 4 4 6 6 14 14 2 2 9 9 2 2 6 6 3 3 5 5 2 2 17 17 5 5 19 19 6 6 20 20 1 1 9 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 3 15 16 3 15 16 3 15 16 6 9 6 9 6 9 8 17 8 17 8 17 2 15 16 2 15 16 2 15 16 5 10 5 10 5 10 7 18 7 18 7 18 3 10 3 10 11 19 11 19 12 20 12 20 3 18 3 18 1 12 1 12 11 21 11 21 10 21 10 21 56.1545 -61.8416 174.1686 -53.6607 -171.6568 64.3534 -178.797 63.2069 -60.7829 -35.8899 146.5086 64.2889 -113.3125 -158.8558 23.5427 34.9336 -147.3088 -65.1578 112.5998 157.9898 -24.2526 -56.1539 61.8415 -174.1645 53.6579 171.6534 -64.3527 178.7984 -63.2062 60.7878 35.885 -146.5092 -64.2921 113.3137 158.8528 -23.5415 -34.9319 147.3041 65.1616 -112.6024 -157.9896 24.2464 0.0037 -177.9036 177.9068 -0.0005 177.8994 -1.9275 0.6024 -179.2245 -177.9053 1.9302 -0.6032 179.2324 -0.0014 177.752 -177.7481 0.0052 179.8102 -0.5982 -0.3616 179.23 0.6024 -179.8079 -179.2342 0.3554 179.5897 -0.0013 -0.0031 -179.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 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 21 21 21 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= 21189 LenC2= 3933 LenP2D= 14378. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.35D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01115 0.01236 0.01267 0.01476 0.01670 0.01689 0.02005 0.02055 0.02062 0.02263 0.02266 0.02287 0.02297 0.03565 0.04708 0.04784 0.05029 0.05242 0.05958 0.06781 0.07699 0.09378 0.12917 0.13920 0.14162 0.15852 0.15996 0.16008 0.16043 0.18421 0.20329 0.22765 0.23739 0.24121 0.24628 0.25056 0.27290 0.28482 0.29793 0.31351 0.33757 0.33839 0.34900 0.34994 0.35121 0.35561 0.35616 0.36177 0.36195 0.37031 0.40604 0.42837 0.44173 0.46200 0.48691 0.50191 0.50720 RFO step: Lambda=-4.09540953D-06. 1 2 3 0.00151027 0.00000222 0.00000000 0.00000211 0.00000094 0.00000094 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.66983 2.98041 2.91961 2.93435 2.07673 2.98002 2.92147 2.93400 2.07678 2.08741 2.08521 2.69518 2.64582 2.64765 2.57498 2.06453 2.06472 2.67446 2.06776 2.69073 2.07006 2.65191 2.06739 1.72112 1.72438 2.05971 1.85059 2.02825 2.03109 1.72251 1.72375 2.05803 1.85292 2.02784 2.03053 1.62649 1.97806 1.96345 1.97677 1.96557 1.93597 1.85670 2.30671 2.11955 1.85237 2.32025 2.11032 1.87452 2.17156 2.23415 1.87463 2.17294 2.23252 2.03044 2.15240 2.10034 2.07279 2.12101 2.08936 2.05606 2.06593 2.16120 2.07206 2.12406 2.08706 0.95995 -1.08300 2.98636 -0.92191 -2.96487 1.10450 -3.12564 1.11459 -1.09923 -0.62631 2.53884 1.15044 -1.96759 -2.84564 0.31951 0.60943 -2.60914 -1.16491 1.89969 2.83279 -0.38579 -0.96133 1.08271 -2.98595 0.92311 2.96715 -1.10151 3.12466 -1.11448 1.10005 0.62743 -2.53816 -1.14962 1.96798 2.84546 -0.32012 -0.61338 2.60691 1.16275 -1.90014 -2.83385 0.38643 -0.00053 -3.12165 3.12060 -0.00052 3.11971 -0.02761 0.00461 3.14048 -3.11891 0.02939 -0.00418 -3.13907 0.00239 3.06177 -3.05860 0.00078 3.13712 -0.00426 0.00107 -3.14031 0.00453 -3.13553 3.13954 -0.00052 3.14152 -0.00157 -0.00028 3.13981 0.00080 -0.00031 -0.00028 -0.00016 -0.00002 -0.00030 -0.00029 -0.00015 -0.00002 -0.00005 -0.00008 0.00018 -0.00012 -0.00032 0.00006 -0.00017 -0.00017 -0.00015 -0.00018 0.00006 -0.00015 0.00000 -0.00009 -0.00008 -0.00008 -0.00001 0.00008 0.00004 0.00001 -0.00008 -0.00007 0.00000 0.00007 0.00003 0.00003 0.00020 -0.00002 -0.00003 -0.00002 -0.00002 -0.00007 -0.00001 0.00011 -0.00009 -0.00001 -0.00020 0.00021 0.00000 -0.00015 0.00015 0.00000 -0.00013 0.00014 -0.00009 0.00008 0.00002 -0.00014 0.00004 0.00011 -0.00003 -0.00014 0.00017 -0.00005 -0.00003 0.00007 0.00004 -0.00004 0.00010 -0.00002 -0.00009 0.00005 0.00003 -0.00005 0.00009 0.00007 0.00004 -0.00002 -0.00005 0.00011 0.00008 -0.00004 0.00001 0.00005 0.00010 -0.00010 -0.00004 -0.00005 0.00002 -0.00011 0.00000 0.00007 -0.00006 -0.00002 0.00005 -0.00008 -0.00005 -0.00002 0.00004 0.00007 -0.00009 -0.00007 0.00010 0.00000 0.00000 -0.00009 0.00013 0.00004 -0.00001 -0.00003 0.00002 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00005 -0.00007 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 0.00133 -0.00031 0.00006 0.00015 -0.00013 -0.00034 0.00009 0.00013 -0.00012 -0.00016 -0.00007 -0.00019 -0.00006 -0.00025 -0.00034 -0.00007 -0.00008 -0.00023 -0.00020 0.00012 -0.00005 -0.00029 -0.00017 0.00018 0.00014 0.00028 -0.00006 -0.00020 -0.00025 0.00020 0.00013 0.00024 -0.00001 -0.00019 -0.00028 -0.00015 -0.00008 -0.00019 -0.00009 -0.00023 0.00058 -0.00011 0.00004 0.00007 -0.00012 -0.00004 0.00017 -0.00008 -0.00040 0.00048 -0.00010 -0.00038 0.00047 -0.00048 0.00050 -0.00002 -0.00001 0.00000 0.00001 -0.00051 -0.00020 0.00071 -0.00046 0.00018 0.00027 0.00001 0.00021 -0.00037 0.00000 0.00020 -0.00038 0.00005 0.00025 -0.00033 -0.00007 -0.00051 0.00013 -0.00031 -0.00044 -0.00087 -0.00006 -0.00004 -0.00028 -0.00026 0.00025 0.00027 0.00002 -0.00017 0.00036 0.00008 -0.00011 0.00042 -0.00004 -0.00022 0.00031 -0.00001 0.00054 -0.00021 0.00034 0.00033 0.00088 -0.00017 -0.00003 0.00009 0.00022 -0.00041 -0.00027 0.00006 -0.00041 0.00044 -0.00003 0.00041 0.00025 -0.00008 -0.00024 -0.00053 -0.00031 0.00008 0.00030 0.00013 -0.00006 0.00017 -0.00003 0.00027 0.00015 0.00043 0.00030 -0.00002 -0.00012 -0.00023 -0.00033 -0.00023 -0.00013 -0.00010 0.00000 0.00129 -0.00112 -0.00062 -0.00045 0.00007 -0.00102 -0.00088 -0.00029 0.00007 -0.00005 -0.00017 0.00080 -0.00007 -0.00041 0.00038 -0.00037 -0.00037 -0.00013 -0.00038 0.00024 -0.00034 0.00008 -0.00016 -0.00101 -0.00081 -0.00121 0.00081 0.00126 0.00058 -0.00126 -0.00023 -0.00115 0.00034 0.00106 0.00086 0.00145 -0.00003 0.00059 0.00016 0.00069 -0.00219 0.00030 0.00026 -0.00054 0.00007 -0.00086 0.00079 0.00013 -0.00089 0.00088 0.00032 -0.00079 0.00081 -0.00018 0.00024 -0.00005 -0.00052 0.00007 0.00046 0.00000 -0.00056 0.00057 -0.00012 -0.00019 0.00031 0.00022 -0.00069 0.00186 -0.00024 -0.00115 0.00140 0.00035 -0.00056 0.00199 0.00121 0.00022 0.00020 -0.00080 0.00275 0.00175 0.00118 0.00273 0.00234 0.00389 -0.00060 0.00095 -0.00098 -0.00023 -0.00253 -0.00095 -0.00020 -0.00250 -0.00070 0.00005 -0.00225 0.00079 0.00080 0.00138 0.00139 -0.00097 -0.00096 0.00253 -0.00180 0.00119 -0.00315 0.00365 -0.00068 -0.00126 -0.00124 -0.00038 -0.00037 0.00114 0.00102 0.00000 -0.00011 0.00048 -0.00085 0.00048 -0.00084 -0.00229 0.00215 -0.00381 0.00063 -0.00131 0.00024 -0.00120 0.00035 -0.00024 -0.00046 0.00106 0.00084 0.00144 0.00164 -0.00013 0.00008 0.00262 -0.00142 -0.00056 -0.00029 -0.00006 -0.00136 -0.00079 -0.00017 -0.00005 -0.00021 -0.00025 0.00062 -0.00013 -0.00066 0.00004 -0.00044 -0.00045 -0.00036 -0.00057 0.00036 -0.00039 -0.00021 -0.00033 -0.00083 -0.00067 -0.00093 0.00075 0.00106 0.00033 -0.00106 -0.00011 -0.00090 0.00033 0.00087 0.00058 0.00130 -0.00011 0.00040 0.00007 0.00047 -0.00161 0.00019 0.00031 -0.00047 -0.00005 -0.00090 0.00096 0.00005 -0.00129 0.00136 0.00022 -0.00118 0.00128 -0.00066 0.00073 -0.00007 -0.00053 0.00007 0.00047 -0.00052 -0.00076 0.00128 -0.00057 -0.00001 0.00058 0.00023 -0.00048 0.00149 -0.00024 -0.00095 0.00102 0.00040 -0.00031 0.00166 0.00114 -0.00029 0.00032 -0.00111 0.00232 0.00088 0.00112 0.00269 0.00206 0.00363 -0.00035 0.00122 -0.00096 -0.00040 -0.00217 -0.00087 -0.00031 -0.00208 -0.00074 -0.00018 -0.00194 0.00078 0.00134 0.00117 0.00173 -0.00064 -0.00008 0.00236 -0.00183 0.00127 -0.00292 0.00325 -0.00095 -0.00120 -0.00165 0.00006 -0.00039 0.00155 0.00127 -0.00008 -0.00035 -0.00006 -0.00116 0.00056 -0.00055 -0.00215 0.00209 -0.00364 0.00060 -0.00104 0.00039 -0.00078 0.00065 -0.00026 -0.00057 0.00082 0.00051 0.00121 0.00151 -0.00022 0.00008 2.67245 2.97899 2.91905 2.93406 2.07667 2.97866 2.92067 2.93383 2.07673 2.08720 2.08497 2.69580 2.64569 2.64699 2.57502 2.06408 2.06427 2.67410 2.06719 2.69109 2.06967 2.65169 2.06706 1.72029 1.72371 2.05878 1.85134 2.02930 2.03142 1.72146 1.72364 2.05713 1.85325 2.02871 2.03111 1.62779 1.97795 1.96385 1.97684 1.96604 1.93435 1.85689 2.30701 2.11908 1.85233 2.31935 2.11128 1.87456 2.17026 2.23551 1.87485 2.17176 2.23380 2.02977 2.15313 2.10026 2.07226 2.12108 2.08983 2.05554 2.06517 2.16248 2.07149 2.12406 2.08764 0.96018 -1.08348 2.98785 -0.92215 -2.96582 1.10552 -3.12524 1.11428 -1.09757 -0.62517 2.53854 1.15077 -1.96870 -2.84333 0.32039 0.61056 -2.60645 -1.16286 1.90332 2.83244 -0.38457 -0.96229 1.08231 -2.98811 0.92224 2.96684 -1.10358 3.12393 -1.11466 1.09810 0.62820 -2.53682 -1.14845 1.96971 2.84482 -0.32020 -0.61102 2.60507 1.16403 -1.90307 -2.83061 0.38548 -0.00173 -3.12330 3.12066 -0.00091 3.12126 -0.02633 0.00453 3.14013 -3.11897 0.02823 -0.00363 -3.13962 0.00024 3.06386 -3.06224 0.00138 3.13608 -0.00388 0.00029 -3.13967 0.00427 -3.13610 3.14036 -0.00001 -3.14045 -0.00006 -0.00050 3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000800 0.000119 0.008033 0.001510 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.259686e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 3 4 4 5 5 6 7 7 8 9 9 10 10 11 12 11 4 5 7 13 4 6 8 14 15 16 6 9 10 8 17 18 11 19 12 20 12 21 1.4128 1.5772 1.545 1.5528 1.099 1.577 1.546 1.5526 1.099 1.1046 1.1034 1.4262 1.4001 1.4011 1.3626 1.0925 1.0926 1.4153 1.0942 1.4239 1.0954 1.4033 1.094 -DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 5 5 7 4 4 4 6 6 8 2 2 2 3 3 15 2 2 6 3 3 5 2 2 8 3 3 7 5 5 11 6 6 12 1 1 9 10 10 11 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 7 13 7 13 13 6 8 14 8 14 14 3 15 16 15 16 16 6 9 9 5 10 10 8 17 17 7 18 18 11 19 19 12 20 20 9 12 12 11 21 21 98.6126 98.7999 118.0124 106.0308 116.2101 116.373 98.6928 98.7637 117.9167 106.1644 116.1867 116.3409 93.1909 113.3347 112.4976 113.2605 112.6188 110.9227 106.3809 132.1647 121.4412 106.1333 132.9407 120.9126 107.4019 124.4211 128.0073 107.4086 124.5003 127.9142 116.3354 123.3234 120.3404 118.7623 121.5252 119.7114 117.8036 118.369 123.8275 118.7202 121.6999 119.5798 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 5 7 7 7 13 13 13 4 4 7 7 13 13 4 4 5 5 13 13 6 6 6 8 8 8 14 14 14 4 4 8 8 14 14 4 4 6 6 14 14 2 2 9 9 2 2 6 6 3 3 5 5 2 2 17 17 5 5 19 19 6 6 20 20 1 1 9 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 3 15 16 3 15 16 3 15 16 6 9 6 9 6 9 8 17 8 17 8 17 2 15 16 2 15 16 2 15 16 5 10 5 10 5 10 7 18 7 18 7 18 3 10 3 10 11 19 11 19 12 20 12 20 3 18 3 18 1 12 1 12 11 21 11 21 10 21 10 55.0012 -62.0514 171.106 -52.8218 -169.8744 63.283 -179.086 63.8615 -62.9812 -35.8851 145.4647 65.9156 -112.7346 -163.0434 18.3064 34.9179 -149.4929 -66.7447 108.8445 162.307 -22.1039 -55.0803 62.0347 -171.0821 52.8901 170.0051 -63.1117 179.0299 -63.855 63.0282 35.9488 -145.4259 -65.8684 112.7568 163.033 -18.3417 -35.1442 149.3648 66.6209 -108.8701 -162.3679 22.141 -0.0302 -178.8572 178.7972 -0.0299 178.7462 -1.5818 0.2641 179.9361 -178.7004 1.6837 -0.2397 -179.8556 0.1371 175.4266 -175.2447 0.0448 179.7438 -0.2442 0.0613 -179.9267 0.2594 -179.6526 179.8824 -0.0296 -180.0039 -0.09 -0.016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.1161032 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.995554 0.000000 5.580916 2.275374 0.000000 5.779217 1.545922 1.545895 0.000000 3.596011 1.516293 2.350983 2.296265 0.000000 4.097767 2.351016 1.516257 2.296277 1.418716 0.000000 5.793687 1.519663 2.319313 2.300958 2.464429 2.826185 0.000000 6.102199 2.319212 1.519645 2.300886 2.826110 2.464331 1.349066 0.000000 2.366006 2.642131 3.673565 3.595730 1.376316 2.440501 3.579297 4.083279 0.000000 3.658810 3.673620 2.642245 3.595831 2.440462 1.376382 4.083405 3.579326 2.862879 0.000000 1.340534 3.845100 4.242321 4.518577 2.366690 2.757610 4.625229 4.826683 1.398067 2.448703 0.000000 2.374538 4.242328 3.845119 4.518589 2.757570 2.366726 4.826758 4.625191 2.448793 1.397965 1.411836 0.000000 5.299214 1.089311 3.307832 2.234201 2.240747 3.332181 2.243857 3.289140 2.970131 4.593067 4.319693 4.971197 0.000000 6.304388 3.307699 1.089164 2.234070 3.331991 2.240567 3.289113 2.243772 4.592877 2.970169 4.971063 4.319608 4.287153 0.000000 5.641793 2.223838 2.223824 1.099191 2.561262 2.561302 3.320826 3.320763 3.644438 3.644559 4.448631 4.448649 2.654595 2.654505 0.000000 6.848007 2.223528 2.223556 1.098635 3.318213 3.318236 2.588501 2.588477 4.608457 4.608595 5.598830 5.598855 2.640360 2.640354 1.781396 0.000000 6.302163 2.322819 3.372031 3.298890 3.276353 3.802599 1.078492 2.169272 4.160519 4.982778 5.254840 5.596503 2.688055 4.299179 4.304294 3.416057 0.000000 6.845565 3.371929 2.322776 3.298792 3.802542 3.276253 2.169222 1.078491 4.982697 4.160560 5.596464 5.254834 4.299190 2.687978 4.304212 3.415991 2.625882 0.000000 2.628934 2.967396 4.499887 4.152571 2.153896 3.431405 3.950954 4.732275 1.083265 3.946089 2.166304 3.434158 2.911512 5.480633 4.197558 5.055735 4.325215 5.649203 0.000000 4.538309 4.499845 2.967312 4.152498 3.431334 2.153822 4.732295 3.950850 3.946161 1.083335 3.434232 2.166411 5.480747 2.911359 4.197520 5.055698 5.649203 4.325118 5.029330 0.000000 2.606086 5.327762 4.770658 5.538110 3.844293 3.357232 5.858948 5.566962 3.422479 2.152728 2.161602 1.087058 6.052124 5.101662 5.411024 6.609237 6.606713 6.095562 4.318963 2.493794 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-0.40336 0.28428 -0.45396 -0.04504 -0.67354 2.62279 0.40551 -0.50365 2.43717 -0.28809 1.36084 -0.79199 -0.05336 0.00108 0.73049 -0.94489 0.06464 -0.10321 0.16317 -0.19217 0.51388 -0.28075 1.09840 2.83738 -0.11576 -0.14475 1.20037 2.63960 1.18538 -0.45390 -0.79719 1.04157 -1.98833 1.73460 0.03817 -0.07290 0.06919 -0.06947 -0.06289 -0.11871 0.02331 -0.02109 -0.05712 0.02455 0.04755 0.02915 -0.01704 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13092 0.86137 1.02362 0.90549 1.16379 1.38969 1.39329 0.34151 0.46778 0.49683 1.17427 0.81404 0.72489 0.65171 0.86192 0.92881 0.86546 0.07803 0.24486 0.07724 1.17426 0.81404 0.72433 0.64991 0.87109 0.92545 0.86000 0.08552 0.25244 0.06657 1.17440 0.81401 0.73426 0.63941 0.93074 0.80539 0.90182 0.29750 0.05753 0.15352 1.17435 0.81384 0.75448 0.36730 0.91704 0.91691 0.77410 -0.12418 -0.22651 0.20206 1.17433 0.81384 0.75252 0.37688 0.90502 0.92242 0.78820 -0.09478 -0.22894 0.19848 1.17444 0.81409 0.75522 0.50294 0.78968 0.93592 0.86739 0.19301 0.05501 0.13187 1.17444 0.81408 0.75559 0.50329 0.79812 0.92149 0.87219 0.21407 0.02168 0.14226 1.17425 0.81405 0.74450 0.56597 0.92348 0.94827 0.80364 0.18095 0.24564 0.25530 1.17431 0.81404 0.74946 0.54627 0.92197 0.95390 0.77422 0.08430 0.19916 0.24007 1.17442 0.81401 0.78081 0.27367 0.73514 0.94171 0.84732 0.02003 -0.10122 0.18747 1.17431 0.81415 0.74798 0.53876 0.94083 0.90457 0.79784 0.13552 0.07657 0.26192 0.52128 0.20862 0.52160 0.20814 0.51859 0.23781 0.51782 0.23332 0.51890 0.22706 0.51903 0.22758 0.51623 0.20812 0.52061 0.22227 0.51499 0.23663 2.2923 0.5406 -0.2713 2.3707 -73.8089 -61.3881 -69.5195 -2.4125 0.4229 0.5553 -5.5701 6.8507 -1.2807 -2.4125 0.4229 0.5553 6.1518 -0.6794 3.4802 -4.9436 13.5959 3.2268 2.5049 -3.0312 2.3601 -1.6149 -1744.5905 -456.1858 -238.9133 -26.9063 11.4290 6.9385 0.0882 11.0449 -3.1575 -332.7349 -296.4526 -126.3318 4.5073 3.6545 5.5680 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.1161032 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103715 0.000000 5.696858 2.291536 0.000000 5.929182 1.577167 1.576960 0.000000 3.679343 1.544991 2.376875 2.367333 0.000000 4.185181 2.379917 1.545974 2.369337 1.426230 0.000000 5.870441 1.552792 2.352282 2.376540 2.474505 2.842260 0.000000 6.187941 2.352339 1.552604 2.375596 2.840530 2.477310 1.362622 0.000000 2.421635 2.692840 3.723942 3.684949 1.400106 2.465291 3.604261 4.115211 0.000000 3.717597 3.724277 2.702632 3.689972 2.459730 1.401076 4.117524 3.613814 2.876341 0.000000 1.412816 3.901161 4.287605 4.609487 2.391937 2.772390 4.648055 4.847747 1.415262 2.432512 0.000000 2.418569 4.333993 3.939441 4.652326 2.819018 2.431108 4.890219 4.689121 2.486679 1.423875 1.403328 0.000000 5.367980 1.098958 3.351472 2.307215 2.257097 3.367924 2.266038 3.330833 2.988034 4.641390 4.353973 5.045777 0.000000 6.407780 3.351118 1.098983 2.305938 3.365394 2.257726 3.330698 2.265510 4.643878 3.002845 5.000943 4.386452 4.374116 0.000000 5.795790 2.255608 2.254504 1.104611 2.637183 2.638004 3.394178 3.393083 3.738470 3.741054 4.546637 4.585939 2.740106 2.737468 0.000000 6.996604 2.244303 2.245633 1.103446 3.380274 3.382854 2.644113 2.643213 4.693925 4.701341 5.687511 5.730540 2.722109 2.722661 1.818874 0.000000 6.317319 2.350020 3.424454 3.387882 3.259765 3.808073 1.092500 2.209892 4.137503 4.995941 5.231459 5.620283 2.684234 4.364353 4.387372 3.502159 0.000000 6.893896 3.424451 2.350756 3.386935 3.807300 3.263448 2.209119 1.092603 4.996124 4.151032 5.580739 5.269807 4.364091 2.684905 4.386280 3.500855 2.706726 0.000000 2.644673 3.047215 4.573207 4.261441 2.200198 3.475305 4.010117 4.796450 1.094213 3.970055 2.182836 3.465656 2.949274 5.559067 4.304682 5.165962 4.330929 5.702640 0.000000 4.599812 4.559506 3.033646 4.246773 3.461173 2.183569 4.783015 3.999729 3.971744 1.095430 3.425966 2.184838 5.544990 2.939247 4.289111 5.153031 5.689214 4.325426 5.065347 0.000000 2.630891 5.427159 4.882949 5.682405 3.912314 3.435952 5.932915 5.646363 3.461831 2.204853 2.163773 1.094014 6.131326 5.186362 5.557730 6.754231 6.638254 6.122678 4.343327 2.541761 0.000000 2.2515989 0.6803152 0.5982701 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 21189 LenC2= 3927 LenP2D= 14303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.88D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -523.509472316377 -523.549236940939 -0.039764624562 -523.654403455417 -0.105166514478 -523.674638931635 -0.020235476218 -523.685885535015 -0.011246603380 -523.686558136059 -0.000672601044 -523.686628602648 -0.000070466588 -523.686644144996 -0.000015542348 -523.686645113424 -0.000000968429 -523.686707093490 -0.000061980066 -523.686707265701 -0.000000172211 -523.686707264405 0.000000001295 -523.686707352249 -0.000000087844 -523.686707356262 -0.000000004012 -523.686707356396 -0.000000000134 -523.686707356428 -0.000000000032 -523.686707356442 -0.000000000014 -523.686707356 17 5.218724167677e+02 -2.545096439934e+03 8.381296461238e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.01850156e-01 2.12691964e-01 -1.06721577e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.048018798 -0.018767916 0.003999980 0.004258109 -0.007952216 -0.011657357 0.006662672 0.006113479 -0.010919485 0.012503923 -0.000499235 -0.026913466 0.004451191 0.005720448 0.004686214 0.008575619 -0.003209595 0.003724962 0.002575414 -0.007736536 0.011122183 0.004648834 0.005954428 0.011103604 -0.005025751 -0.013095264 -0.000044550 -0.000052399 0.003909053 0.000418195 0.039098918 0.033541391 -0.002415681 -0.022717864 -0.004048984 0.002081347 -0.002358141 -0.007542013 0.001592276 -0.000170285 0.007780815 0.002109938 -0.003301707 0.000682939 -0.003721481 0.004228099 -0.000880731 0.001595482 0.001049999 -0.007824167 0.005946794 0.003255086 0.006641899 0.006602525 -0.002998377 -0.007652403 -0.000157576 -0.000114170 0.007592050 0.000266713 -0.006550370 0.001272558 0.000579384 0.048018798 0.011593087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -523.698335701494 -523.698388112416 -0.000052410921 -523.698387623848 0.000000488568 -523.698402587161 -0.000014963313 -523.698402775613 -0.000000188452 -523.698402803753 -0.000000028140 -523.698402817740 -0.000000013988 -523.698402817934 -0.000000000194 -523.698402817952 -0.000000000018 -523.698402817978 -0.000000000025 -523.698402818 10 5.210512991867e+02 -2.523361304646e+03 8.278004518920e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.265279 -9.984185 -9.923733 -9.922883 -9.918974 -9.915251 -9.914373 -9.913089 -9.912824 -9.908377 -9.907742 -9.907243 -1.092689 -0.827255 -0.769193 -0.694250 -0.677680 -0.641865 -0.637570 -0.567110 -0.532109 -0.520044 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102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13098 0.86133 1.02506 0.91672 1.14394 1.37849 1.39460 0.37163 0.48007 0.50997 1.17435 0.81405 0.72281 0.67683 0.84504 0.92017 0.84889 0.07915 0.24903 0.07894 1.17435 0.81405 0.72216 0.67600 0.85207 0.91726 0.84451 0.08314 0.25750 0.07081 1.17444 0.81408 0.73352 0.64830 0.92601 0.79522 0.89256 0.27513 0.07125 0.15213 1.17440 0.81387 0.75322 0.40368 0.90376 0.91070 0.76572 -0.11835 -0.21605 0.20919 1.17438 0.81389 0.75098 0.40657 0.89393 0.91394 0.78091 -0.09055 -0.21537 0.20282 1.17449 0.81412 0.75444 0.52037 0.77691 0.92788 0.86134 0.20013 0.05281 0.12421 1.17449 0.81412 0.75473 0.52056 0.78557 0.91345 0.86624 0.21976 0.02236 0.13327 1.17430 0.81409 0.74435 0.58244 0.90843 0.94101 0.79790 0.16668 0.23180 0.25528 1.17437 0.81408 0.74857 0.56768 0.90515 0.94425 0.76914 0.07487 0.19704 0.24679 1.17454 0.81399 0.78095 0.32689 0.70844 0.92993 0.84088 0.01004 -0.12386 0.19540 1.17434 0.81417 0.74801 0.55249 0.93324 0.90278 0.79432 0.13201 0.07370 0.25841 0.51721 0.22397 0.51743 0.22298 0.51445 0.24531 0.51390 0.24452 0.51239 0.24249 0.51247 0.24324 0.51025 0.21963 0.51546 0.23744 0.50987 0.23860 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F C C C C C C C C C C C H H H H H H H H H -0.212809 -0.409266 -0.411860 -0.482653 0.399843 0.368506 -0.206700 -0.204555 -0.616294 -0.441932 0.342804 -0.383480 0.258827 0.259589 0.240245 0.241582 0.245116 0.244287 0.270116 0.247101 0.251532 0.00000 1.02616921e+00 2.70318965e-01 -1.08670287e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6083 0.6871 -0.2762 2.7113 -75.5725 -61.1667 -69.6144 -3.0088 0.4790 0.6432 -6.7880 7.6178 -0.8299 -3.0088 0.4790 0.6432 9.3487 -0.8822 3.8850 -5.2674 16.7202 2.1717 2.9962 -3.0079 3.0027 -1.7787 -1825.9821 -461.8001 -248.7873 -35.6504 17.7053 7.4935 -0.5688 20.9088 -3.8176 -342.2386 -308.3845 -130.0940 6.6525 8.0946 5.7556 0 -523.6984028 7.367E-9 2.446E-4 -5.0466917,5.6636705,-0.6169788,-2.2369351,0.3561212,0.4782397 C01 [X(C11H9F1)] 1.0261692 0.270319 -0.1086703 @ -0.000756586 -0.000260132 0.000042387 -0.000196896 0.000041060 0.000107077 -0.000129001 0.000082036 0.000103080 -0.000381487 0.000027608 0.000839889 0.000245382 -0.000327975 -0.000092585 -0.000173040 0.000150264 -0.000035259 0.000060791 -0.000000300 0.000013957 -0.000103682 0.000002268 0.000090430 -0.000092279 -0.000115463 -0.000013794 0.000382757 0.000235758 -0.000139121 0.001104887 0.000242272 -0.000039335 -0.000286033 -0.000068441 0.000012853 0.000117493 0.000058941 -0.000112437 0.000081669 -0.000080657 -0.000142798 0.000152652 -0.000041868 -0.000030836 -0.000105382 0.000014530 -0.000211779 -0.000025012 0.000004226 -0.000231933 -0.000029240 0.000019129 -0.000230071 0.000003887 0.000183181 0.000039906 0.000021456 -0.000152863 0.000025621 0.000107665 -0.000013574 0.000004747 151.1161032 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000143563 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H9F)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 151.1161032 0 1 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16488.inp" -scrdir="/scratch/" chk=000143563-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 000143563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001110 0.000247 0.004278 0.001721 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.261881e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.8111584267 138 324 138 42 42 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 21 21 21 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 0 151.1161032 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.103715 0.000000 5.696858 2.291537 0.000000 5.929182 1.577168 1.576960 0.000000 3.679344 1.544991 2.376875 2.367333 0.000000 4.185181 2.379917 1.545973 2.369336 1.426230 0.000000 5.870440 1.552791 2.352282 2.376540 2.474504 2.842259 0.000000 6.187941 2.352339 1.552604 2.375595 2.840530 2.477309 1.362622 0.000000 2.421635 2.692840 3.723942 3.684949 1.400107 2.465291 3.604261 4.115211 0.000000 3.717597 3.724277 2.702632 3.689972 2.459730 1.401077 4.117525 3.613814 2.876341 0.000000 1.412815 3.901161 4.287605 4.609487 2.391937 2.772391 4.648055 4.847747 1.415261 2.432512 0.000000 2.418569 4.333993 3.939441 4.652326 2.819019 2.431108 4.890219 4.689121 2.486678 1.423874 1.403328 0.000000 5.367980 1.098958 3.351472 2.307215 2.257097 3.367924 2.266038 3.330832 2.988035 4.641390 4.353974 5.045778 0.000000 6.407780 3.351118 1.098982 2.305938 3.365394 2.257725 3.330697 2.265510 4.643877 3.002846 5.000944 4.386452 4.374115 0.000000 5.795790 2.255609 2.254504 1.104611 2.637183 2.638004 3.394178 3.393083 3.738469 3.741054 4.546637 4.585939 2.740107 2.737468 0.000000 6.996604 2.244304 2.245633 1.103446 3.380274 3.382854 2.644113 2.643213 4.693925 4.701341 5.687512 5.730540 2.722109 2.722661 1.818875 0.000000 6.317319 2.350020 3.424454 3.387882 3.259764 3.808073 1.092500 2.209892 4.137503 4.995941 5.231459 5.620283 2.684234 4.364352 4.387372 3.502158 0.000000 6.893896 3.424451 2.350756 3.386936 3.807299 3.263448 2.209119 1.092604 4.996125 4.151032 5.580740 5.269807 4.364091 2.684905 4.386281 3.500854 2.706725 0.000000 2.644672 3.047214 4.573207 4.261441 2.200197 3.475305 4.010116 4.796450 1.094213 3.970055 2.182836 3.465656 2.949274 5.559066 4.304682 5.165962 4.330928 5.702639 0.000000 4.599812 4.559506 3.033646 4.246773 3.461173 2.183570 4.783016 3.999729 3.971744 1.095430 3.425966 2.184837 5.544991 2.939247 4.289111 5.153031 5.689214 4.325426 5.065346 0.000000 2.630891 5.427160 4.882948 5.682405 3.912314 3.435952 5.932916 5.646363 3.461831 2.204853 2.163773 1.094014 6.131326 5.186362 5.557730 6.754231 6.638254 6.122679 4.343327 2.541761 0.000000 C11H9F 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 0 151.1161032 AuxInfo=1/0/N:8,7,12,10,4,9,3,2,11,6,5,1/CRV:1.3,2.3,3.3,4.3,6.3,9.3,10.3,11.3/rA:21FCCCC3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;s2;s3s5;s2;s3s7;s5;s6;s1s9;s10s11;s2;s3;s4;s4;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2515989 0.6803152 0.5982701 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= 21189 LenC2= 3927 LenP2D= 14303. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.88D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -523.544405775278 -523.582023240562 -0.037617465284 -523.670426202402 -0.088402961841 -523.687783992777 -0.017357790375 -523.697609769625 -0.009825776847 -523.698251399578 -0.000641629953 -523.698303200397 -0.000051800820 -523.698318068872 -0.000014868474 -523.698319090980 -0.000001022109 -523.698404746024 -0.000085655043 -523.698404889504 -0.000000143480 -523.698404908488 -0.000000018984 -523.698404996321 -0.000000087834 -523.698405002941 -0.000000006620 -523.698405003176 -0.000000000235 -523.698405003216 -0.000000000039 -523.698405003208 0.000000000008 -523.698405003 17 5.210512835592e+02 -2.523361341441e+03 8.278004944516e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347502. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 2.39D+02 8.85D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 6.35D+01 1.57D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 4.86D-01 8.55D-02. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 2.17D-04 1.81D-03. 46 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 4.26D-08 1.95D-05. 4 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 3.29D-12 1.73D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.33D-15 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 304 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.606 1.617 111.859 0.368 -1.133 69.873 243.513 -6.446 248.169 -2.510 -4.334 110.244 (Enter /mnt/data/applications/G09/g09/l716.exe) PT781.800S 2017-07-19T09:47:03.000+02:00 -24.26528 -9.98419 -9.92373 -9.92288 -9.91898 -9.91525 -9.91438 -9.91309 -9.91283 -9.90838 -9.90773 -9.90723 -1.09269 -0.82726 -0.76919 -0.69425 -0.67768 -0.64186 -0.63757 -0.56711 -0.53211 -0.52004 -0.47922 -0.47270 -0.46422 -0.43352 -0.41713 -0.39967 -0.38666 -0.38320 -0.35968 -0.35443 -0.34397 -0.32296 -0.32070 -0.30832 -0.30670 -0.29852 -0.29142 -0.23155 -0.22347 -0.20138 -0.05224 -0.03977 -0.01562 0.05336 0.08863 0.09148 0.10382 0.11107 0.11468 0.12614 0.12838 0.13699 0.15080 0.15349 0.16102 0.16775 0.18178 0.19482 0.20630 0.21254 0.22602 0.24537 0.26145 0.26609 0.26888 0.27287 0.28405 0.30221 0.32014 0.32501 0.33919 0.34161 0.34589 0.35955 0.36552 0.37397 0.38307 0.39178 0.40742 0.41015 0.42354 0.43472 0.43973 0.45624 0.45884 0.47194 0.50448 0.51451 0.52442 0.54658 0.56972 0.57970 0.58678 0.60346 0.62301 0.64444 0.66117 0.69730 0.74214 0.77465 0.80511 0.89810 0.90206 0.90965 0.91993 0.93861 0.95155 0.99067 1.00051 1.00723 1.05516 1.05824 1.12644 1.14639 1.16148 1.17617 1.18556 1.20355 1.23875 1.29447 1.37182 1.39034 1.44770 1.93792 22.28222 22.44789 22.51496 22.56930 22.58273 22.63041 22.64794 22.65819 22.69306 22.70044 22.78656 52.99930 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 F C C C C C C C C C C C H H H H H H H H H -0.212810 -0.409286 -0.411908 -0.482635 0.399801 0.368497 -0.206634 -0.204499 -0.616264 -0.441934 0.342814 -0.383477 0.258823 0.259594 0.240242 0.241584 0.245085 0.244260 0.270113 0.247104 0.251531 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F C C C C C C C C C C C -0.212810 -0.150463 -0.152313 -0.000809 0.399801 0.368497 0.038451 0.039761 -0.346150 -0.194830 0.342814 -0.131946 0.00000 -1.03120674e+00 2.58391871e-01 8.76488413e-02 1.34606225e+02 1.61668783e+00 1.11859089e+02 3.68325830e-01 -1.13300727e+00 6.98727389e+01 -12.2933 -11.9539 -0.0005 -0.0004 0.0004 7.7269 101.8592 167.9480 266.3824 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 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