Gaussian 09 GINC-KIMIK2022 CBGUSER 000070635 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.1177 0 1 AuxInfo=1/0/N:10,11,1,2,3,6,7,8,9,4,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s1;s1;s2;s2;s3;s3;s6;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11255.inp" -scrdir="/scratch/" chk=000070635.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000070635 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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 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 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 12 13 4 14 15 5 16 17 5 6 7 8 18 9 19 9 10 11 20 21 22 23 24 25 1.5362 1.5361 1.0946 1.099 1.496 1.0947 1.0935 1.496 1.0936 1.0947 1.3999 1.3845 1.3845 1.3965 1.0854 1.3965 1.0854 1.404 1.4945 1.4949 1.0958 1.0947 1.0949 1.0957 1.0947 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A43 A44 A45 A46 A47 A48 2 2 2 3 3 12 1 1 1 4 4 14 1 1 1 5 5 16 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 8 8 8 20 20 21 9 9 9 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 5 6 6 4 7 7 8 18 18 9 19 19 9 10 10 8 11 11 20 21 22 21 22 22 23 24 25 24 25 25 106.7431 112.4378 109.044 112.4425 109.0447 107.0679 101.1578 111.185 111.3893 110.1421 112.5781 110.1229 101.1589 111.3898 111.1886 112.5725 110.1398 110.1254 110.8639 128.0351 121.063 110.8683 128.044 121.0492 118.2753 120.2322 121.4923 118.281 120.2318 121.4872 120.6631 118.735 120.6011 120.663 118.7431 120.5931 111.7172 110.6299 110.6531 107.1392 107.0802 109.4876 111.7081 110.6514 110.619 107.0909 107.1498 109.4893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 14 14 15 15 1 1 16 16 17 17 2 2 6 6 2 2 5 5 3 3 4 4 4 4 18 18 5 5 19 19 6 6 10 10 6 6 6 9 9 9 7 7 7 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 5 6 5 6 5 6 4 7 4 7 4 7 3 7 3 7 8 18 8 18 9 19 9 19 9 10 9 10 8 11 8 11 7 11 7 11 20 21 22 20 21 22 23 24 25 23 24 25 29.0914 -87.8365 148.9289 152.8391 35.9112 -87.3234 -88.5752 154.4969 31.2623 -29.0957 -148.9275 87.8317 -152.8405 87.3277 -35.9132 88.5705 -31.2613 -154.5022 -18.0797 164.1704 99.61 -78.14 -137.0659 45.1841 18.0944 -164.1708 137.0793 -45.1859 -99.599 78.1358 -0.0084 -177.9262 177.9228 0.005 178.1279 -1.7645 0.5825 -179.3099 -178.1215 1.7742 -0.5922 179.3035 -0.5802 179.7329 179.3108 -0.3761 0.5897 -179.7111 -179.3046 0.3946 -0.0048 -179.6984 179.6763 -0.0174 -0.6306 118.6371 -119.8395 179.6823 -61.05 60.4734 0.5987 119.8139 -118.6691 -179.7019 -60.4867 61.0304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4310 LenP2D= 15234. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.16D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00488 0.00832 0.00837 0.01144 0.01391 0.01555 0.01644 0.01698 0.02088 0.02214 0.02217 0.02219 0.03224 0.03341 0.04822 0.05084 0.05936 0.06067 0.06970 0.06997 0.07163 0.07185 0.07187 0.07339 0.08073 0.08156 0.09328 0.10947 0.15544 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16214 0.22101 0.23202 0.23967 0.24122 0.24981 0.25000 0.25826 0.27778 0.28093 0.31090 0.32571 0.32938 0.33234 0.33842 0.34042 0.34161 0.34259 0.34262 0.34269 0.34271 0.34274 0.34336 0.34396 0.34407 0.34687 0.35353 0.35563 0.40844 0.42814 0.44596 0.46547 0.47450 0.49057 RFO step: Lambda=-1.19311090D-05. 1 2 3 0.00209733 0.00000538 0.00000000 0.00000619 0.00000332 0.00000332 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A43 A44 A45 A46 A47 A48 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 2.95291 2.95287 2.08717 2.09155 2.88446 2.09571 2.08828 2.88445 2.08828 2.09571 2.67778 2.66245 2.66246 2.68360 2.07392 2.68358 2.07392 2.70280 2.87279 2.87283 2.08652 2.09267 2.09259 2.08651 2.09258 2.09266 1.83660 1.97031 1.90361 1.97033 1.90362 1.87810 1.79446 1.93242 1.96452 1.92294 1.97714 1.87286 1.79447 1.96453 1.93242 1.97715 1.92293 1.87285 1.92757 2.25984 2.09549 1.92756 2.25987 2.09547 2.10213 2.09902 2.08202 2.10213 2.09903 2.08201 2.08555 2.09414 2.10350 2.08558 2.09413 2.10348 1.93966 1.94910 1.95048 1.87895 1.87850 1.86319 1.93964 1.95043 1.94908 1.87854 1.87898 1.86321 0.47874 -1.57482 2.61218 2.63496 0.58140 -1.51478 -1.56149 2.66814 0.57196 -0.47874 -2.61221 1.57480 -2.63495 1.51477 -0.58141 1.56147 -0.57199 -2.66817 -0.30311 2.86438 1.75713 -1.35856 -2.42801 0.73948 0.30313 -2.86436 2.42805 -0.73943 -1.75711 1.35859 -0.00001 -3.11851 3.11849 -0.00001 3.11921 -0.02822 0.00565 3.14140 -3.11920 0.02823 -0.00564 -3.14140 -0.00561 3.13423 -3.14142 -0.00158 0.00562 -3.13420 3.14143 0.00162 -0.00001 3.13979 -3.13984 -0.00004 -0.00347 2.09503 -2.10233 3.13635 -1.04833 1.03749 0.00308 2.10195 -2.09543 -3.13671 -1.03784 1.04797 -0.00042 -0.00041 -0.00010 -0.00030 -0.00067 0.00029 0.00002 -0.00067 0.00002 0.00029 -0.00033 -0.00048 -0.00048 -0.00037 -0.00004 -0.00036 -0.00004 -0.00008 -0.00033 -0.00034 -0.00036 0.00007 0.00009 -0.00035 0.00009 0.00007 -0.00040 0.00010 0.00008 0.00010 0.00008 0.00004 0.00030 -0.00006 -0.00001 0.00004 -0.00006 -0.00019 0.00030 -0.00001 -0.00006 -0.00006 0.00004 -0.00019 -0.00011 0.00022 -0.00011 -0.00011 0.00021 -0.00011 0.00029 0.00004 -0.00034 0.00029 0.00004 -0.00033 -0.00018 0.00025 -0.00006 -0.00019 0.00025 -0.00006 -0.00004 0.00008 0.00007 0.00005 0.00007 -0.00025 -0.00004 0.00008 0.00009 0.00007 0.00005 -0.00025 -0.00001 -0.00019 0.00010 -0.00009 -0.00027 0.00001 0.00007 -0.00011 0.00018 0.00001 -0.00010 0.00019 0.00009 -0.00001 0.00027 -0.00007 -0.00018 0.00011 -0.00006 -0.00006 0.00005 0.00005 -0.00021 -0.00021 0.00006 0.00006 0.00021 0.00021 -0.00005 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00012 -0.00009 0.00003 0.00013 -0.00008 -0.00002 0.00009 -0.00012 -0.00003 0.00008 -0.00012 0.00007 0.00007 -0.00025 0.00016 -0.00073 0.00048 0.00042 -0.00072 0.00042 0.00048 0.00077 -0.00053 -0.00053 -0.00088 0.00050 -0.00087 0.00050 0.00062 -0.00094 -0.00095 0.00026 0.00030 0.00028 0.00026 0.00029 0.00030 0.00075 -0.00139 0.00033 -0.00140 0.00033 0.00144 -0.00032 0.00006 0.00150 0.00011 0.00076 -0.00200 -0.00032 0.00150 0.00006 0.00077 0.00011 -0.00200 0.00022 -0.00020 0.00001 0.00022 -0.00021 0.00002 -0.00013 0.00095 -0.00083 -0.00013 0.00095 -0.00083 0.00012 -0.00047 0.00035 0.00011 -0.00047 0.00036 -0.00020 -0.00045 -0.00047 0.00110 0.00114 -0.00103 -0.00019 -0.00046 -0.00043 0.00113 0.00109 -0.00104 -0.00083 -0.00081 0.00068 -0.00290 -0.00288 -0.00140 -0.00175 -0.00173 -0.00025 0.00083 -0.00068 0.00081 0.00290 0.00139 0.00289 0.00176 0.00025 0.00174 0.00062 -0.00063 0.00057 -0.00067 -0.00140 -0.00264 -0.00064 0.00063 0.00138 0.00264 -0.00058 0.00068 0.00001 -0.00111 0.00111 -0.00001 0.00076 0.00041 -0.00060 -0.00094 -0.00076 -0.00042 0.00061 0.00095 0.00059 0.00007 0.00093 0.00041 -0.00060 -0.00009 -0.00094 -0.00043 0.00000 -0.00051 0.00053 0.00002 0.00066 0.00161 -0.00034 0.00013 0.00108 -0.00087 -0.00064 0.00035 -0.00160 -0.00013 0.00086 -0.00109 -0.00133 -0.00131 -0.00016 -0.00110 -0.00193 0.00074 -0.00014 -0.00193 -0.00014 0.00074 -0.00150 -0.00077 -0.00077 -0.00027 -0.00040 -0.00026 -0.00040 -0.00041 -0.00050 -0.00053 -0.00132 0.00012 0.00017 -0.00132 0.00017 0.00012 -0.00347 -0.00005 0.00083 -0.00005 0.00083 0.00192 0.00310 -0.00099 0.00010 0.00179 -0.00015 -0.00354 0.00310 0.00009 -0.00099 -0.00016 0.00179 -0.00354 -0.00101 0.00165 -0.00058 -0.00101 0.00163 -0.00057 0.00149 0.00011 -0.00161 0.00149 0.00011 -0.00160 -0.00090 0.00143 -0.00053 -0.00092 0.00144 -0.00052 0.00040 0.00058 0.00054 0.00028 0.00045 -0.00236 0.00042 0.00058 0.00059 0.00042 0.00027 -0.00238 -0.00145 -0.00477 0.00039 -0.00393 -0.00725 -0.00209 -0.00098 -0.00430 0.00085 0.00144 -0.00038 0.00477 0.00392 0.00210 0.00725 0.00098 -0.00084 0.00431 0.00028 -0.00213 0.00161 -0.00080 -0.00176 -0.00417 -0.00027 0.00210 0.00176 0.00414 -0.00161 0.00077 -0.00001 -0.00217 0.00218 0.00002 0.00228 0.00182 -0.00033 -0.00078 -0.00228 -0.00181 0.00030 0.00076 0.00031 0.00068 0.00076 0.00112 -0.00031 -0.00067 -0.00076 -0.00112 0.00000 0.00037 -0.00036 0.00000 0.00219 0.00322 0.00097 0.00255 0.00358 0.00134 -0.00215 -0.00094 -0.00317 -0.00251 -0.00130 -0.00354 -0.00126 -0.00123 -0.00041 -0.00094 -0.00266 0.00122 0.00028 -0.00266 0.00028 0.00122 -0.00073 -0.00130 -0.00131 -0.00115 0.00011 -0.00114 0.00011 0.00021 -0.00144 -0.00148 -0.00106 0.00041 0.00045 -0.00106 0.00046 0.00042 -0.00273 -0.00145 0.00116 -0.00147 0.00115 0.00336 0.00278 -0.00094 0.00160 0.00190 0.00059 -0.00554 0.00277 0.00159 -0.00094 0.00060 0.00191 -0.00553 -0.00079 0.00144 -0.00057 -0.00079 0.00142 -0.00055 0.00137 0.00106 -0.00243 0.00137 0.00106 -0.00243 -0.00078 0.00096 -0.00017 -0.00081 0.00097 -0.00016 0.00020 0.00013 0.00007 0.00138 0.00159 -0.00340 0.00022 0.00011 0.00015 0.00154 0.00135 -0.00342 -0.00227 -0.00557 0.00107 -0.00683 -0.01013 -0.00349 -0.00274 -0.00604 0.00061 0.00228 -0.00106 0.00558 0.00682 0.00349 0.01013 0.00274 -0.00059 0.00605 0.00090 -0.00275 0.00218 -0.00147 -0.00316 -0.00681 -0.00091 0.00273 0.00314 0.00678 -0.00219 0.00145 0.00000 -0.00328 0.00329 0.00001 0.00304 0.00223 -0.00092 -0.00172 -0.00304 -0.00223 0.00090 0.00171 0.00091 0.00075 0.00169 0.00153 -0.00091 -0.00077 -0.00170 -0.00155 0.00001 -0.00014 0.00016 0.00002 0.00285 0.00482 0.00063 0.00269 0.00466 0.00047 -0.00279 -0.00059 -0.00477 -0.00264 -0.00045 -0.00462 2.95164 2.95164 2.08676 2.09061 2.88179 2.09692 2.08856 2.88180 2.08856 2.09693 2.67704 2.66115 2.66116 2.68245 2.07403 2.68245 2.07402 2.70302 2.87134 2.87135 2.08545 2.09309 2.09303 2.08545 2.09304 2.09308 1.83387 1.96886 1.90477 1.96886 1.90478 1.88145 1.79724 1.93148 1.96612 1.92484 1.97774 1.86732 1.79724 1.96612 1.93148 1.97774 1.92484 1.86732 1.92677 2.26128 2.09492 1.92677 2.26129 2.09492 2.10349 2.10009 2.07959 2.10349 2.10009 2.07959 2.08476 2.09510 2.10332 2.08477 2.09510 2.10332 1.93986 1.94923 1.95055 1.88033 1.88009 1.85979 1.93986 1.95054 1.94923 1.88009 1.88033 1.85979 0.47646 -1.58039 2.61325 2.62813 0.57127 -1.51827 -1.56422 2.66211 0.57257 -0.47647 -2.61327 1.58038 -2.62813 1.51825 -0.57128 1.56422 -0.57258 -2.66212 -0.30220 2.86163 1.75932 -1.36003 -2.43117 0.73266 0.30221 -2.86163 2.43119 -0.73265 -1.75931 1.36004 0.00000 -3.12179 3.12178 0.00000 3.12225 -0.02599 0.00473 3.13968 -3.12224 0.02600 -0.00473 -3.13968 -0.00471 3.13498 -3.13973 -0.00005 0.00471 -3.13496 3.13973 0.00006 0.00000 3.13966 -3.13967 -0.00001 -0.00062 2.09985 -2.10170 3.13904 -1.04367 1.03796 0.00029 2.10136 -2.10019 -3.13935 -1.03829 1.04334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000674 0.000187 0.007900 0.002098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.908846e-05 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 R24 R25 R26 1 1 1 1 2 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 10 10 10 11 11 11 2 3 12 13 4 14 15 5 16 17 5 6 7 8 18 9 19 9 10 11 20 21 22 23 24 25 1.5626 1.5626 1.1045 1.1068 1.5264 1.109 1.1051 1.5264 1.1051 1.109 1.417 1.4089 1.4089 1.4201 1.0975 1.4201 1.0975 1.4303 1.5202 1.5202 1.1041 1.1074 1.1073 1.1041 1.1073 1.1074 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-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 A43 A44 A45 A46 A47 A48 2 2 2 3 3 12 1 1 1 4 4 14 1 1 1 5 5 16 2 2 5 3 3 4 4 4 8 5 5 9 6 6 9 7 7 8 8 8 8 20 20 21 9 9 9 23 23 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 3 12 13 12 13 13 4 14 15 14 15 15 5 16 17 16 17 17 5 6 6 4 7 7 8 18 18 9 19 19 9 10 10 8 11 11 20 21 22 21 22 22 23 24 25 24 25 25 105.2294 112.8905 109.0689 112.8914 109.0696 107.607 102.8148 110.7195 112.5586 110.1766 113.282 107.307 102.8154 112.5594 110.7196 113.2822 110.1756 107.3064 110.4414 129.4795 120.063 110.4412 129.4812 120.0616 120.4429 120.2653 119.291 120.4429 120.2657 119.2906 119.4931 119.9854 120.5214 119.4949 119.9847 120.5203 111.1344 111.6751 111.7542 107.6559 107.6302 106.7528 111.133 111.7512 111.6742 107.6326 107.6576 106.7544 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = -0.0003 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 3 3 3 12 12 12 13 13 13 2 2 2 12 12 12 13 13 13 1 1 14 14 15 15 1 1 16 16 17 17 2 2 6 6 2 2 5 5 3 3 4 4 4 4 18 18 5 5 19 19 6 6 10 10 6 6 6 9 9 9 7 7 7 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 4 14 15 4 14 15 4 14 15 5 16 17 5 16 17 5 16 17 5 6 5 6 5 6 4 7 4 7 4 7 3 7 3 7 8 18 8 18 9 19 9 19 9 10 9 10 8 11 8 11 7 11 7 11 20 21 22 20 21 22 23 24 25 23 24 27.4296 -90.2305 149.6671 150.9719 33.3118 -86.7906 -89.4666 152.8733 32.7709 -27.43 -149.6685 90.2293 -150.9717 86.7898 -33.3125 89.4657 -32.7728 -152.875 -17.3668 164.1168 100.6764 -77.8399 -139.1146 42.369 17.3679 -164.1155 139.1172 -42.3663 -100.6752 77.8413 -0.0005 -178.6776 178.6764 -0.0008 178.7176 -1.6171 0.324 179.9892 -178.7169 1.6174 -0.323 -179.9887 -0.3216 179.578 -179.9901 -0.0905 0.3217 -179.5762 179.9907 0.0928 -0.0004 179.897 -179.8994 -0.002 -0.1987 120.0363 -120.4549 179.6998 -60.0651 59.4437 0.1766 120.4328 -120.0591 -179.7202 -59.464 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.1177 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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 24 H 1S 2S 25 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 C 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 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|24 H 1S|2S|25 H 1S|2S 1.17428 0.81422 0.72618 0.61195 0.90926 0.84041 0.91901 0.18720 0.05333 0.22296 1.17421 0.81418 0.72476 0.62557 0.87123 0.90619 0.92623 0.11331 0.16097 0.24610 1.17421 0.81418 0.72476 0.62555 0.87125 0.90620 0.92622 0.11328 0.16096 0.24611 1.17434 0.81381 0.75630 0.37681 0.92162 0.92242 0.77409 -0.06687 -0.18898 0.20012 1.17434 0.81381 0.75630 0.37681 0.92162 0.92241 0.77411 -0.06690 -0.18894 0.20013 1.17430 0.81392 0.74771 0.55221 0.93311 0.94005 0.78039 0.19341 0.27233 0.25794 1.17430 0.81392 0.74771 0.55221 0.93310 0.94006 0.78038 0.19337 0.27232 0.25795 1.17433 0.81391 0.75519 0.36544 0.91469 0.91810 0.77911 -0.06685 -0.21656 0.20454 1.17433 0.81391 0.75517 0.36567 0.91460 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AuxInfo=1/0/N:10,11,1,2,3,6,7,8,9,4,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s1;s1;s2;s2;s3;s3;s6;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562610 0.000000 1.562591 2.483193 0.000000 2.414470 1.526388 2.418383 0.000000 2.414464 2.418387 1.526387 1.417018 0.000000 3.789154 2.655095 3.751467 1.408910 2.448105 0.000000 3.789152 3.751465 2.655116 2.448090 1.408914 2.828581 0.000000 4.798361 3.921027 4.350426 2.455450 2.838313 1.420100 2.462178 0.000000 4.798344 4.350398 3.921031 2.838281 2.455446 2.462163 1.420092 1.430261 0.000000 6.230221 5.200899 5.868170 3.844691 4.358493 2.546691 3.859902 1.520214 2.562261 0.000000 6.230222 5.868166 5.200924 4.358484 3.844704 3.859908 2.546695 2.562267 1.520237 2.974360 0.000000 1.104484 2.237023 2.237017 3.366222 3.366221 4.726715 4.726725 5.790569 5.790558 7.210843 7.210855 0.000000 1.106803 2.190168 2.190161 2.898380 2.898374 4.144247 4.144242 5.106430 5.106411 6.489233 6.489222 1.784501 0.000000 2.213105 1.109000 2.992827 2.174272 3.022734 3.107335 4.296225 4.369801 4.852396 5.568200 6.345131 2.456306 3.077024 0.000000 2.233342 1.105069 3.422918 2.210078 3.297493 2.958973 4.550880 4.321707 4.972123 5.422496 6.478778 2.792548 2.419554 1.783318 0.000000 2.233337 3.422934 1.105070 3.297504 2.210081 4.550905 2.958994 4.972169 4.321723 6.478809 5.422520 2.792550 2.419571 4.041308 4.226513 0.000000 2.213089 2.992814 1.109000 3.022709 2.174258 4.296199 3.107352 4.852398 4.369794 6.345100 5.568227 2.456306 3.077022 3.111757 4.041289 1.783312 0.000000 4.323582 2.941698 4.596519 2.179011 3.444783 1.097470 3.926047 2.178559 3.454128 2.740497 4.738362 5.165804 4.637979 3.251488 2.906434 5.447885 5.118989 0.000000 4.323596 4.596533 2.941740 3.444776 2.179019 3.926047 1.097470 3.454135 2.178547 4.738346 2.740481 5.165838 4.637987 5.119034 5.447872 2.906469 3.251540 5.023508 0.000000 6.410684 5.189670 6.303080 4.042427 4.862433 2.635668 4.639239 2.177287 3.480056 1.104138 4.067693 7.342633 6.659283 5.487756 5.227425 7.007546 6.793412 2.362584 5.609639 0.000000 6.892879 5.874587 6.382113 4.503256 4.881503 3.286838 4.229534 2.186535 2.892027 1.107395 2.945720 7.822607 7.272362 6.092495 6.216185 7.016318 6.701747 3.512632 4.992238 1.785257 0.000000 6.784694 5.882963 6.386984 4.502553 4.878730 3.290087 4.227163 2.187488 2.889122 1.107349 2.938266 7.824510 6.891146 6.393520 6.033258 6.850279 6.973277 3.517872 4.988560 1.784928 1.777491 0.000000 6.410680 6.303053 5.189669 4.862399 4.042410 4.639224 2.635645 3.480049 2.177286 4.067686 1.104133 7.342623 6.659327 6.793368 7.007525 5.227464 5.487698 5.609634 2.362541 5.153037 4.011866 4.002441 0.000000 6.784528 6.386890 5.882800 4.878652 4.502420 4.227196 3.289927 2.889210 2.187466 2.938533 1.107344 7.824358 6.890934 6.973253 6.850162 6.033046 6.393388 4.988652 3.517633 4.002611 3.065954 2.490611 1.784947 0.000000 6.892958 6.382129 5.874748 4.881497 4.503359 4.229441 3.286960 2.891874 2.186541 2.945397 1.107390 7.822721 7.272397 6.701823 7.016263 6.216356 6.092707 4.992110 3.512816 4.011643 2.504739 3.065220 1.785269 1.777501 0.000000 2.3110856 0.7698061 0.5909710 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= 136 136 136 136 137 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4287 LenP2D= 15087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.74D-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= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.721875543716 -426.814489737666 -0.092614193950 -426.974347470535 -0.159857732869 -426.973399391359 0.000948079176 -426.976676517489 -0.003277126131 -426.976878604603 -0.000202087114 -426.976888774166 -0.000010169563 -426.977023289611 -0.000134515445 -426.977023502528 -0.000000212917 -426.977023507184 -0.000000004656 -426.977023531565 -0.000000024382 -426.977023531844 -0.000000000279 -426.977023531911 -0.000000000067 -426.977023531922 -0.000000000011 -426.977023532 14 4.254520310810e+02 -2.175062458137e+03 7.305437262568e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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. 2.50149346e-02 9.17088367e-05 2.59776145e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020589623 0.000060545 -0.002405002 -0.002686582 -0.002879933 -0.004678390 -0.002655097 0.002771853 -0.004695075 -0.003530585 0.005542602 0.001861447 -0.003427102 -0.005520815 0.001895956 -0.002746865 0.001044627 0.000002121 -0.002743374 -0.001083357 -0.000008333 0.007702155 0.012322720 -0.000002525 0.007859240 -0.012386578 -0.000024033 0.003712968 0.004867078 -0.000489999 0.003525178 -0.004705012 -0.000342270 -0.007310599 -0.000000692 0.001787722 -0.000208357 0.000003562 -0.004847337 -0.003571658 0.005433841 0.006751094 -0.002243499 0.008310335 -0.000252261 -0.002240017 -0.008269467 -0.000207081 -0.003570515 -0.005433340 0.006738228 0.002224618 0.007262798 -0.000304709 0.002221236 -0.007267180 -0.000308002 -0.001673507 0.004874093 0.000069599 0.008489785 -0.001960999 0.003522422 0.008330015 -0.001902138 -0.003765870 -0.001671606 -0.004936320 0.000074062 0.008354745 0.001917391 -0.003831695 0.008449046 0.001934387 0.003459930 0.020589623 0.005210146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -426.986401768477 -426.986486458366 -0.000084689889 -426.986480261961 0.000006196405 -426.986488683440 -0.000008421480 -426.986542144708 -0.000053461268 -426.986542264249 -0.000000119541 -426.986542310052 -0.000000045803 -426.986542377317 -0.000000067265 -426.986542386464 -0.000000009146 -426.986542386515 -0.000000000052 -426.986542386522 -0.000000000007 -426.986542387 11 4.246283745319e+02 -2.152800828685e+03 7.198947341461e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.901032 -9.900781 -9.892990 -9.892703 -9.891111 -9.891109 -9.890210 -9.888650 -9.888635 -9.884999 -9.884981 -0.780634 -0.736123 -0.682598 -0.665905 -0.640669 -0.594567 -0.590480 -0.530848 -0.510406 -0.479623 -0.436771 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-0.04448 -0.00243 -0.02663 1 C 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 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 24 H 1S 2S 25 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 C 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 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|24 H 1S|2S|25 H 1S|2S 1.17434 0.81426 0.72532 0.62894 0.89811 0.82867 0.91539 0.17802 0.06119 0.22181 1.17428 0.81420 0.72263 0.65318 0.85334 0.89722 0.91855 0.11691 0.16894 0.23069 1.17428 0.81420 0.72263 0.65317 0.85334 0.89723 0.91855 0.11691 0.16895 0.23069 1.17440 0.81387 0.75454 0.41621 0.90657 0.91191 0.76737 -0.06907 -0.18995 0.20765 1.17440 0.81387 0.75454 0.41622 0.90657 0.91191 0.76737 -0.06907 -0.18994 0.20765 1.17436 0.81397 0.74680 0.57048 0.91658 0.93073 0.77622 0.17854 0.26041 0.26673 1.17436 0.81397 0.74680 0.57048 0.91658 0.93073 0.77622 0.17855 0.26040 0.26673 1.17440 0.81396 0.75355 0.40993 0.90015 0.90491 0.77063 -0.07216 -0.21003 0.20973 1.17440 0.81396 0.75355 0.40994 0.90015 0.90491 0.77063 -0.07215 -0.21002 0.20974 1.17420 0.81430 0.72252 0.73435 0.89593 0.91391 0.91851 0.18680 0.22997 0.23003 1.17420 0.81430 0.72253 0.73434 0.89592 0.91391 0.91851 0.18679 0.22996 0.23002 0.51535 0.27031 0.51450 0.26443 0.51123 0.26741 0.51346 0.26406 0.51346 0.26406 0.51123 0.26741 0.51744 0.24140 0.51744 0.24140 0.51217 0.25908 0.50848 0.26885 0.50851 0.26872 0.51217 0.25909 0.50851 0.26871 0.50848 0.26885 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 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H -0.446033 -0.549943 -0.549941 0.306490 0.306483 -0.634812 -0.634813 0.344912 0.344887 -0.820502 -0.820480 0.214332 0.221062 0.221359 0.222482 0.222484 0.221359 0.241152 0.241152 0.228745 0.222673 0.222772 0.228741 0.222780 0.222661 0.00000 2.28705387e-02 1.49287325e-05 1.97525360e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0581 0.0000 0.0502 0.0768 -60.3403 -62.7120 -69.0187 0.0003 -0.3845 0.0000 3.6834 1.3117 -4.9951 0.0003 -0.3845 0.0000 -0.6383 0.0000 0.6489 -1.2347 0.0012 1.1830 -3.8026 0.0000 -0.6180 0.0005 -1900.2663 -644.8722 -112.2077 -0.0102 -7.2931 -0.0152 -0.0034 -2.4196 0.0010 -435.9161 -326.0216 -139.2402 0.0016 1.3964 -0.0049 0 -426.9865424 9.528E-9 4.556E-4 2.7385056,0.9751982,-3.7137037,0.000208,-0.2858738,0.0000116 C01 [X(C11H14)] 0.0228705 0.0000149 0.0197525 @ -0.000581388 0.000006450 -0.000431381 0.001018342 -0.001700206 -0.000573711 0.001022603 0.001692011 -0.000570961 -0.000223896 0.000595843 0.000207239 -0.000218289 -0.000592793 0.000204953 -0.000364715 -0.000905060 -0.000077695 -0.000372703 0.000903056 -0.000075925 0.000104691 0.000697061 -0.000020077 0.000122855 -0.000700988 -0.000020125 -0.000651654 0.000379044 0.000029620 -0.000668017 -0.000367836 0.000032562 0.000210199 -0.000000582 0.000216018 0.000127826 -0.000000315 0.000289715 -0.000310182 0.000371177 0.000122712 -0.000057398 0.000239946 0.000296778 -0.000057337 -0.000238787 0.000296400 -0.000310885 -0.000371321 0.000123126 0.000181040 -0.000044253 -0.000024049 0.000180340 0.000044426 -0.000024118 0.000007182 -0.000360285 0.000033183 0.000209766 -0.000142281 -0.000096455 0.000202525 -0.000130453 0.000064256 0.000010010 0.000357831 0.000031513 0.000207144 0.000127762 0.000062674 0.000211942 0.000140553 -0.000096253 132.1177 AuxInfo=1/0/N:10,11,1,2,3,6,7,8,9,4,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s1;s1;s2;s2;s3;s3;s6;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000070635 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 132.1177 0 1 AuxInfo=1/0/N:10,11,1,2,3,6,7,8,9,4,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s1;s1;s2;s2;s3;s3;s6;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15323.inp" -scrdir="/scratch/" chk=000070635-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 000070635 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 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 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 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 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| 0.001699 0.000455 0.015773 0.005433 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.160903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 581.2911982585 138 320 138 40 40 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 25 25 25 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 0 0 132.1177 AuxInfo=1/0/N:10,11,1,2,3,6,7,8,9,4,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s1;s1;s2;s2;s3;s3;s6;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.562610 0.000000 1.562591 2.483192 0.000000 2.414470 1.526387 2.418383 0.000000 2.414464 2.418387 1.526387 1.417018 0.000000 3.789153 2.655094 3.751466 1.408910 2.448105 0.000000 3.789153 3.751464 2.655116 2.448090 1.408913 2.828581 0.000000 4.798360 3.921026 4.350425 2.455450 2.838312 1.420100 2.462178 0.000000 4.798344 4.350398 3.921031 2.838282 2.455446 2.462164 1.420092 1.430262 0.000000 6.230221 5.200899 5.868169 3.844692 4.358493 2.546692 3.859901 1.520214 2.562261 0.000000 6.230222 5.868165 5.200924 4.358484 3.844704 3.859908 2.546695 2.562268 1.520236 2.974360 0.000000 1.104484 2.237023 2.237017 3.366222 3.366222 4.726715 4.726726 5.790569 5.790559 7.210843 7.210855 0.000000 1.106803 2.190169 2.190161 2.898379 2.898375 4.144246 4.144242 5.106429 5.106412 6.489233 6.489222 1.784501 0.000000 2.213104 1.108999 2.992826 2.174271 3.022734 3.107334 4.296225 4.369800 4.852396 5.568200 6.345130 2.456306 3.077024 0.000000 2.233342 1.105069 3.422918 2.210077 3.297493 2.958973 4.550880 4.321706 4.972124 5.422495 6.478778 2.792548 2.419554 1.783317 0.000000 2.233337 3.422934 1.105070 3.297504 2.210081 4.550904 2.958995 4.972169 4.321723 6.478809 5.422520 2.792549 2.419571 4.041307 4.226513 0.000000 2.213089 2.992814 1.109000 3.022709 2.174259 4.296199 3.107353 4.852398 4.369795 6.345100 5.568227 2.456306 3.077022 3.111757 4.041289 1.783311 0.000000 4.323581 2.941697 4.596518 2.179010 3.444782 1.097470 3.926046 2.178559 3.454128 2.740497 4.738362 5.165804 4.637978 3.251487 2.906433 5.447885 5.118989 0.000000 4.323597 4.596532 2.941740 3.444776 2.179018 3.926047 1.097471 3.454135 2.178548 4.738346 2.740481 5.165838 4.637987 5.119034 5.447872 2.906469 3.251540 5.023508 0.000000 6.410683 5.189669 6.303079 4.042427 4.862432 2.635668 4.639238 2.177286 3.480056 1.104138 4.067694 7.342633 6.659282 5.487755 5.227424 7.007546 6.793411 2.362584 5.609639 0.000000 6.892879 5.874587 6.382112 4.503257 4.881503 3.286838 4.229533 2.186536 2.892027 1.107395 2.945719 7.822607 7.272362 6.092495 6.216184 7.016318 6.701747 3.512632 4.992239 1.785257 0.000000 6.784694 5.882963 6.386984 4.502553 4.878730 3.290088 4.227162 2.187488 2.889122 1.107349 2.938266 7.824511 6.891146 6.393520 6.033258 6.850280 6.973278 3.517873 4.988561 1.784928 1.777490 0.000000 6.410681 6.303053 5.189668 4.862400 4.042409 4.639225 2.635645 3.480050 2.177286 4.067687 1.104133 7.342623 6.659326 6.793368 7.007525 5.227464 5.487698 5.609634 2.362541 5.153037 4.011866 4.002441 0.000000 6.784528 6.386889 5.882800 4.878652 4.502420 4.227196 3.289927 2.889210 2.187466 2.938532 1.107345 7.824358 6.890933 6.973253 6.850162 6.033046 6.393388 4.988652 3.517633 4.002610 3.065954 2.490611 1.784947 0.000000 6.892958 6.382129 5.874748 4.881498 4.503359 4.229441 3.286961 2.891875 2.186541 2.945396 1.107391 7.822721 7.272397 6.701823 7.016262 6.216357 6.092707 4.992110 3.512817 4.011643 2.504738 3.065219 1.785270 1.777502 0.000000 C11H14 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 0 0 132.1177 AuxInfo=1/0/N:10,11,1,2,3,6,7,8,9,4,5/E:(1,2)(4,5)(6,7)(8,9)(10,11)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:25CCCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;s2;s3s4;s4;s5;s6;s7s8;s8;s9;s1;s1;s2;s2;s3;s3;s6;s7;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.3110857 0.7698061 0.5909711 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= 4465 NPrTT= 22428 LenC2= 4287 LenP2D= 15087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.74D-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= 25 MxSgA2= 25. 1 Closed 1 0 1 -426.757414824146 -426.840090057514 -0.082675233368 -426.984333725708 -0.144243668194 -426.982571538290 0.001762187419 -426.986317068000 -0.003745529711 -426.986477901383 -0.000160833383 -426.986487758248 -0.000009856865 -426.986541906728 -0.000054148480 -426.986542102582 -0.000000195854 -426.986542105284 -0.000000002702 -426.986542133024 -0.000000027740 -426.986542134417 -0.000000001393 -426.986542134487 -0.000000000070 -426.986542134501 -0.000000000014 -426.986542135 14 4.246283763622e+02 -2.152800868172e+03 7.198947514173e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.03D-15 1.28D-09 XBig12= 2.41D+02 9.80D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.03D-15 1.28D-09 XBig12= 6.59D+01 1.96D+00. 75 vectors produced by pass 2 Test12= 5.03D-15 1.28D-09 XBig12= 1.86D-01 6.39D-02. 75 vectors produced by pass 3 Test12= 5.03D-15 1.28D-09 XBig12= 2.78D-05 8.34D-04. 37 vectors produced by pass 4 Test12= 5.03D-15 1.28D-09 XBig12= 2.98D-09 5.22D-06. 3 vectors produced by pass 5 Test12= 5.03D-15 1.28D-09 XBig12= 1.47D-13 4.50D-08. 1 vectors produced by pass 6 Test12= 5.03D-15 1.28D-09 XBig12= 3.43D-16 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.663 0.000 120.560 1.577 0.000 69.503 253.847 -0.002 231.362 4.884 0.000 113.781 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.700S Fri Jun 9 02:59:35 2017 -9.90103 -9.90078 -9.89299 -9.89270 -9.89111 -9.89111 -9.89021 -9.88865 -9.88863 -9.88500 -9.88498 -0.78063 -0.73612 -0.68260 -0.66591 -0.64067 -0.59457 -0.59048 -0.53085 -0.51041 -0.47962 -0.43677 -0.41804 -0.39993 -0.38339 -0.37648 -0.35715 -0.35150 -0.34671 -0.34535 -0.33314 -0.32187 -0.31022 -0.29756 -0.29733 -0.28266 -0.27380 -0.26982 -0.20550 -0.18823 -0.02305 -0.01625 0.08302 0.09191 0.10451 0.10876 0.11055 0.11982 0.12473 0.13152 0.14935 0.15077 0.15600 0.16317 0.17243 0.17832 0.18025 0.18823 0.20202 0.20587 0.21823 0.22776 0.23287 0.24749 0.24791 0.25709 0.28087 0.28210 0.28891 0.29173 0.30161 0.30389 0.32010 0.34244 0.35580 0.36877 0.37031 0.37219 0.38354 0.39760 0.40397 0.42879 0.42927 0.44007 0.45351 0.45518 0.46530 0.48015 0.48411 0.49659 0.50432 0.51143 0.55290 0.57876 0.59255 0.59954 0.65685 0.67885 0.71034 0.74028 0.78547 0.79675 0.86975 0.87187 0.91547 0.94609 0.96882 1.00218 1.01298 1.01566 1.05114 1.05268 1.07471 1.07832 1.09044 1.11574 1.13273 1.15177 1.16027 1.19798 1.20615 1.23005 1.31881 1.32489 1.37538 1.42910 1.43513 22.32385 22.53972 22.57493 22.62964 22.63472 22.64728 22.66129 22.68992 22.72129 22.74193 22.83094 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 24 25 C C C C C C C C C C C H H H H H H H H H H H H H H -0.446033 -0.549944 -0.549942 0.306491 0.306485 -0.634814 -0.634814 0.344912 0.344887 -0.820502 -0.820480 0.214333 0.221062 0.221359 0.222482 0.222484 0.221358 0.241153 0.241152 0.228745 0.222673 0.222772 0.228741 0.222780 0.222661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 C C C C C C C C C C C -0.010639 -0.106103 -0.106100 0.306491 0.306485 -0.393661 -0.393662 0.344912 0.344887 -0.146313 -0.146298 0.00000 2.29029548e-02 -1.44959954e-05 -1.97164497e-02 1.54663440e+02 -4.12440132e-04 1.20559992e+02 1.57661208e+00 2.26068475e-04 6.95032896e+01 -0.0007 -0.0003 0.0005 7.5577 13.5399 25.2974 115.2130 118.3431 130.3103 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 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|A|A|A|A|A|A 115.2114 118.3423 130.2861 170.2443 209.2359 258.9107 275.7751 291.7265 337.3785 421.2214 433.5149 448.7948 540.1204 580.7215 610.8859 701.4433 732.0961 733.0002 791.1453 853.2702 872.3327 878.2125 904.7852 912.4647 986.8015 997.0717 1017.9335 1027.6776 1048.6341 1052.7067 1056.0341 1121.5542 1146.7618 1179.0351 1198.0316 1207.8446 1259.5492 1268.0018 1281.0389 1293.3412 1312.6895 1374.7867 1393.4692 1406.7773 1407.6474 1458.1646 1459.3176 1464.0226 1475.2965 1476.5152 1478.9309 1479.6286 1491.7749 1584.6165 1627.5420 2965.2465 2966.4165 2973.0258 2973.6315 2997.6394 3037.4566 3041.3482 3042.3106 3043.8567 3070.6568 3072.7694 3075.4191 3111.4447 3114.9018 2.5610 1.6211 1.3525 1.1408 1.7152 2.6241 3.0632 2.4894 2.9648 3.8195 2.7251 4.2805 3.2530 3.2181 2.0630 3.4672 4.6951 3.8124 2.5724 2.4344 1.3615 1.3777 1.4106 2.1756 1.9817 1.3752 1.7618 1.4407 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