Gaussian 09 GINC-KIMIK2035 CBGUSER 000296214 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19359.inp" -scrdir="/scratch/" chk=000296214.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296214 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 16 16 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 15.9949146 15.9949146 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 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 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 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 4 5 7 14 6 15 16 9 17 18 11 19 20 8 21 10 13 11 22 12 23 24 25 26 27 1.4614 1.3959 1.2024 1.5429 1.545 1.5047 1.1255 1.5359 1.1061 1.1055 1.5002 1.109 1.1097 1.5001 1.1081 1.1121 1.3363 1.0951 1.5039 1.4919 1.3367 1.089 1.539 1.1065 1.1065 1.0889 1.1013 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 12 4 4 4 5 5 7 3 3 3 6 6 15 3 3 3 9 9 17 4 4 4 11 11 19 3 3 8 7 7 10 5 5 11 8 8 8 12 12 23 6 6 9 1 1 1 10 10 26 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 5 7 14 7 14 14 6 15 16 15 16 16 9 17 18 17 18 18 11 19 20 19 20 20 8 21 21 10 13 13 11 22 22 12 23 24 23 24 24 9 25 25 10 26 27 26 27 27 2 8 8 110.8338 110.5092 109.7395 108.0932 109.8581 107.9517 110.6581 110.1438 110.1811 110.1225 109.677 110.0318 106.6237 112.0526 109.2596 110.6707 109.9825 108.6028 106.0988 112.5557 109.6422 109.8101 110.1783 108.5856 105.8433 125.1456 114.8065 120.0476 125.9927 126.3438 107.6635 123.5914 114.7204 121.6845 104.8821 111.3695 111.3718 111.4972 111.4971 106.335 123.3718 114.9626 121.6553 107.1941 105.153 105.1453 113.8907 113.8968 110.7107 118.094 109.4264 132.4796 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 D72 D73 D74 D75 D76 D77 13 13 13 12 12 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 5 5 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 4 4 19 19 20 20 3 3 21 21 7 7 7 13 13 13 7 7 10 10 5 5 22 22 8 8 8 23 23 23 24 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 12 10 26 27 2 8 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 8 21 8 21 8 21 11 19 20 11 19 20 11 19 20 11 22 11 22 11 22 9 25 9 25 9 25 10 13 10 13 12 23 24 12 23 24 1 2 1 2 6 25 6 25 1 26 27 1 26 27 1 26 27 0.0341 -121.5003 121.5716 -179.9368 0.0175 60.59 -60.5372 -177.8778 -178.108 60.7648 -56.5759 -57.3409 -178.4681 64.1913 -45.0869 -167.2348 76.2926 -166.3186 71.5335 -44.9391 72.9307 -49.2173 -165.6898 117.635 -62.1594 -120.6724 59.5332 -1.5687 178.6369 -45.3169 -168.3305 75.7774 76.1111 -46.9024 -162.7946 -166.903 70.0834 -45.8087 16.1844 -164.5103 137.919 -42.7757 -106.3773 72.9279 16.5392 -164.6086 139.2522 -41.8956 -105.2524 73.5997 -179.9163 0.0668 -0.1319 179.8511 -179.9342 -59.1939 59.3243 0.0802 120.8205 -120.6613 179.9511 -0.1035 -0.0633 179.8821 -1.5251 179.6974 179.2165 0.439 -0.0702 115.7998 -115.9342 -120.7262 -4.8562 123.4098 120.5884 -123.5416 4.7244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5287 LenP2D= 18213. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.56D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00177 0.00227 0.00540 0.00939 0.01140 0.01268 0.01532 0.01625 0.01775 0.02849 0.02934 0.03196 0.03568 0.04072 0.04286 0.04478 0.04902 0.04994 0.05187 0.05296 0.05457 0.05723 0.05952 0.06029 0.07869 0.08021 0.08214 0.09117 0.09250 0.09362 0.09789 0.11491 0.11766 0.11908 0.14517 0.14651 0.15964 0.16098 0.17400 0.19236 0.20311 0.21740 0.22723 0.23282 0.24937 0.25821 0.26850 0.27585 0.28489 0.28662 0.30862 0.31233 0.31524 0.31808 0.32385 0.32571 0.32764 0.32781 0.32898 0.32995 0.33063 0.33135 0.33354 0.33511 0.33569 0.34421 0.34912 0.35006 0.36203 0.43967 0.54520 0.55957 0.91509 0.95608 RFO step: Lambda=-2.24221638D-08. 1 2 3 0.00193284 0.00000170 0.00000000 0.00000105 0.00000004 0.00000004 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 R27 R28 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 A49 A50 A51 A52 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 D71 D72 D73 D74 D75 D76 D77 2.82298 2.69082 2.35638 2.95137 2.93959 2.85313 2.08735 2.92300 2.09580 2.08898 2.86944 2.09440 2.10308 2.86859 2.09488 2.09797 2.57755 2.08587 2.87782 2.83107 2.56734 2.07680 2.92962 2.08396 2.09106 2.07659 2.08735 2.07946 1.91358 1.91306 1.92477 1.87366 1.92988 1.90887 1.91270 1.93006 1.90647 1.91450 1.91355 1.92211 1.87631 1.96166 1.90927 1.91847 1.91388 1.91165 1.84531 1.95724 1.91470 1.91547 1.91451 1.91087 1.84786 2.22787 2.00765 2.04757 2.21467 2.18428 1.88423 2.15529 2.03938 2.08846 1.79546 1.97565 1.92714 1.95643 1.92525 1.88360 2.14836 2.04758 2.08725 1.84516 1.87580 1.86570 1.95943 1.99224 1.91796 2.10814 1.89072 2.28418 0.33588 -1.76002 2.46486 3.03998 -0.11778 1.08121 -1.02622 -3.07864 -3.07332 1.10244 -0.94999 -0.99049 -3.09791 1.13285 -0.78378 -2.91409 1.35022 -2.90938 1.24350 -0.77538 1.26600 -0.86430 -2.88318 1.86313 -1.26299 -2.30136 0.85570 -0.19584 2.96122 -0.80311 -2.93507 1.32475 1.30010 -0.83186 -2.85522 -2.92195 1.22927 -0.79409 0.24920 -2.88189 2.37689 -0.75420 -1.88865 1.26344 0.25827 -2.88644 2.39034 -0.75436 -1.87221 1.26626 -3.12707 0.01439 -0.00125 3.14020 -2.79798 -0.68301 1.43084 0.34373 2.45869 -1.71064 2.98856 -0.17140 -0.15314 2.97008 0.02726 -3.11115 -3.12511 0.01966 -0.40646 1.63374 -2.45196 -2.53448 -0.49428 1.70321 1.64925 -2.59374 -0.39625 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 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0.00017 0.00010 0.00012 0.00005 -0.00002 0.00000 -0.00298 -0.00276 -0.00282 -0.00261 -0.00262 -0.00241 -0.00029 -0.00035 -0.00036 -0.00030 -0.00036 -0.00037 -0.00016 -0.00022 -0.00023 -0.00026 -0.00038 -0.00018 -0.00030 -0.00029 -0.00041 0.00037 0.00046 0.00043 0.00052 0.00048 0.00057 0.00011 0.00013 -0.00011 -0.00009 0.00044 0.00043 0.00053 0.00042 0.00041 0.00051 -0.00021 -0.00028 -0.00019 -0.00026 -0.00006 -0.00015 0.00006 -0.00003 -0.00049 -0.00051 -0.00049 -0.00050 -0.00052 -0.00050 -0.00057 -0.00059 -0.00057 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00001 0.00009 0.00000 -0.00007 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00007 0.00006 0.00001 -0.00001 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0.00008 0.00030 0.00013 0.00007 0.00028 -0.00005 -0.00021 -0.00004 -0.00019 -0.00012 -0.00018 0.00000 -0.00006 -0.00021 -0.00019 -0.00024 -0.00016 -0.00014 -0.00019 -0.00027 -0.00026 -0.00031 2.82290 2.69084 2.35640 2.95145 2.93949 2.85312 2.08736 2.92298 2.09579 2.08896 2.86941 2.09442 2.10309 2.86859 2.09485 2.09798 2.57754 2.08585 2.87781 2.83097 2.56735 2.07681 2.92968 2.08394 2.09105 2.07659 2.08734 2.07945 1.91350 1.91314 1.92482 1.87342 1.92997 1.90895 1.91263 1.92995 1.90649 1.91445 1.91357 1.92213 1.87641 1.96172 1.90929 1.91849 1.91389 1.91158 1.84526 1.95718 1.91478 1.91537 1.91456 1.91088 1.84789 2.22767 2.00781 2.04760 2.21477 2.18415 1.88426 2.15532 2.03938 2.08844 1.79534 1.97567 1.92717 1.95643 1.92516 1.88374 2.14832 2.04766 2.08720 1.84520 1.87583 1.86574 1.95934 1.99217 1.91803 2.10817 1.89075 2.28413 0.33608 -1.75975 2.46502 3.04000 -0.11789 1.08123 -1.02617 -3.07870 -3.07311 1.10268 -0.94985 -0.99046 -3.09787 1.13279 -0.78342 -2.91379 1.35055 -2.90919 1.24363 -0.77522 1.26616 -0.86421 -2.88306 1.86005 -1.26591 -2.30426 0.85297 -0.19862 2.95861 -0.80354 -2.93558 1.32422 1.29963 -0.83240 -2.85579 -2.92227 1.22889 -0.79450 0.24885 -2.88236 2.37661 -0.75460 -1.88902 1.26295 0.25882 -2.88583 2.39098 -0.75367 -1.87151 1.26703 -3.12714 0.01434 -0.00149 3.13999 -2.79782 -0.68293 1.43113 0.34387 2.45876 -1.71036 2.98851 -0.17160 -0.15318 2.96989 0.02714 -3.11133 -3.12512 0.01960 -0.40667 1.63354 -2.45220 -2.53464 -0.49443 1.70302 1.64898 -2.59400 -0.39656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.007237 0.001933 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.610629e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 4 5 7 14 6 15 16 9 17 18 11 19 20 8 21 10 13 11 22 12 23 24 25 26 27 1.4939 1.4239 1.2469 1.5618 1.5556 1.5098 1.1046 1.5468 1.1091 1.1054 1.5184 1.1083 1.1129 1.518 1.1086 1.1102 1.364 1.1038 1.5229 1.4981 1.3586 1.099 1.5503 1.1028 1.1065 1.0989 1.1046 1.1004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A49 A50 A51 A52 12 4 4 4 5 5 7 3 3 3 6 6 15 3 3 3 9 9 17 4 4 4 11 11 19 3 3 8 7 7 10 5 5 11 8 8 8 12 12 23 6 6 9 1 1 1 10 10 26 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 5 7 14 7 14 14 6 15 16 15 16 16 9 17 18 17 18 18 11 19 20 19 20 20 8 21 21 10 13 13 11 22 22 12 23 24 23 24 24 9 25 25 10 26 27 26 27 27 2 8 8 109.6403 109.6104 110.2813 107.3531 110.5738 109.3699 109.5894 110.584 109.2329 109.6929 109.6381 110.1287 107.5046 112.3948 109.3931 109.9201 109.6573 109.5294 105.7282 112.1416 109.7044 109.7483 109.6936 109.4849 105.8744 127.6477 115.0299 117.3168 126.8911 125.1503 107.9586 123.4891 116.8481 119.6601 102.872 113.1964 110.4171 112.0953 110.3085 107.9226 123.0917 117.3175 119.5905 105.7197 107.4756 106.8967 112.2669 114.1472 109.8913 120.7875 108.3304 130.8741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 13 12 12 5 5 5 7 7 7 14 14 14 4 4 4 7 7 7 14 14 14 4 4 5 5 14 14 3 3 3 15 15 15 16 16 16 3 3 17 17 18 18 4 4 19 19 20 20 3 3 21 21 7 7 7 13 13 13 7 7 10 10 5 5 22 22 8 8 8 23 23 23 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 11 11 11 11 11 11 8 8 8 8 10 10 10 10 10 10 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 10 26 27 2 8 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 8 21 8 21 8 21 11 19 20 11 19 20 11 19 20 11 22 11 22 11 22 9 25 9 25 9 25 10 13 10 13 12 23 24 12 23 24 1 2 1 2 6 25 6 25 1 26 27 1 26 27 1 26 19.2444 -100.8419 141.2259 174.1778 -6.7484 61.9485 -58.7981 -176.3932 -176.0884 63.1649 -54.4302 -56.7507 -177.4973 64.9076 -44.9073 -166.9649 77.3619 -166.6952 71.2472 -44.426 72.5366 -49.521 -165.1942 106.7496 -72.3642 -131.8585 49.0277 -11.221 169.6652 -46.0146 -168.1673 75.9029 74.4905 -47.6621 -163.592 -167.4155 70.4318 -45.4981 14.2783 -165.1202 136.186 -43.2125 -108.2118 72.3897 14.7978 -165.3806 136.9566 -43.2218 -107.2699 72.5516 -179.1681 0.8242 -0.0719 179.9205 -160.3122 -39.1338 81.9809 19.6944 140.8728 -98.0125 171.232 -9.8203 -8.7744 170.1732 1.5618 -178.2559 -179.0558 1.1265 -23.2883 93.6062 -140.4868 -145.2148 -28.3203 97.5867 94.4952 -148.6102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.230533 0.000000 4.443440 3.076867 0.000000 5.448674 4.076521 1.542935 0.000000 5.491885 4.126613 1.544977 2.537315 0.000000 6.506755 4.747792 2.524273 1.535926 2.992092 0.000000 3.643811 3.101608 1.504691 2.492587 2.496081 3.850213 0.000000 2.357906 2.468685 2.522805 3.547842 3.571856 4.845530 1.336251 0.000000 6.691958 4.998269 2.525443 2.863655 1.500165 2.498665 3.823732 4.908655 0.000000 2.415310 3.605583 3.938713 4.829980 4.850034 6.231837 2.531642 1.503886 6.266588 0.000000 7.094294 5.248912 2.859918 2.525278 2.501269 1.500120 4.298183 5.378410 1.336743 6.793223 0.000000 1.461385 3.471049 4.902115 5.852597 5.885492 7.127094 3.715281 2.412243 7.240903 1.538965 7.728347 0.000000 1.395939 1.202403 3.086710 4.143225 4.185463 5.147755 2.524715 1.491895 5.326614 2.418466 5.698385 2.352739 0.000000 4.028486 2.232354 1.125460 2.173914 2.173814 2.724340 2.173853 2.671418 2.869356 4.175260 3.080846 4.806546 2.635331 0.000000 6.093148 4.981316 2.186713 1.106120 2.788237 2.174093 2.750572 3.961752 3.142579 5.043384 2.912140 6.263499 4.855083 3.100695 0.000000 5.124882 3.920951 2.185483 1.105479 3.499628 2.178159 2.715821 3.464236 3.917186 4.635119 3.464241 5.529795 3.939837 2.533877 1.773479 0.000000 5.219935 3.924564 2.178769 3.484906 1.108965 3.904705 2.832992 3.592718 2.148798 4.804538 3.302481 5.674552 4.010664 2.423843 3.839553 4.331893 0.000000 5.977583 4.935173 2.197463 2.931257 1.109717 3.591772 2.644336 3.837838 2.131690 4.884424 3.119937 6.114035 4.763841 3.097329 2.751556 3.897852 1.773070 0.000000 7.394469 5.723257 3.478653 2.175142 3.915405 1.108123 4.655340 5.687186 3.307491 6.988956 2.150607 7.941100 6.073307 3.780797 2.427133 2.580731 4.902890 4.324015 0.000000 6.285854 4.352679 2.902102 2.180255 3.579156 1.112073 4.233022 4.987011 3.111881 6.420582 2.133185 7.098393 4.966510 2.656433 3.079571 2.430914 4.293450 4.377815 1.771301 0.000000 4.459165 4.184844 2.201339 2.815187 2.798161 4.245047 1.095064 2.109531 4.114442 2.781406 4.632962 4.213735 3.505205 3.124946 2.621587 3.118140 3.270154 2.489809 4.887736 4.844250 0.000000 7.430418 5.754658 3.491240 3.944786 2.191550 3.496321 4.675811 5.716064 1.089028 7.021021 2.121816 7.976938 6.105796 3.767569 4.132954 5.005102 2.449776 2.609228 4.209429 4.048804 4.905586 0.000000 3.182024 4.326611 4.322339 5.338392 4.913237 6.735402 2.887641 2.167667 6.399020 1.106520 7.103019 2.200197 3.186243 4.688083 5.413919 5.331523 4.754447 4.769449 7.511277 7.040733 2.873071 7.029450 0.000000 3.181108 4.324811 4.322144 4.892991 5.344982 6.378776 2.888442 2.167714 6.707761 1.106545 7.101053 2.200216 3.185186 4.697822 4.958446 4.551163 5.496926 5.267209 6.991693 6.630194 2.873225 7.535853 1.771318 0.000000 8.090886 6.151295 3.940268 3.490454 3.497893 2.194297 5.386396 6.451962 2.121442 7.877136 1.088937 8.783197 6.697250 4.063072 3.809643 4.341629 4.202392 4.056076 2.452014 2.617865 5.700508 2.480237 8.188375 8.177397 0.000000 2.046936 4.085989 5.601328 6.702551 6.384299 7.946162 4.420309 3.165934 7.779099 2.225789 8.402554 1.101314 3.053660 5.489599 7.092340 6.487947 6.007190 6.575236 8.814673 7.931826 4.863345 8.408283 2.392142 2.988992 9.454500 0.000000 2.046818 4.085755 5.602468 6.346521 6.730983 7.640633 4.421800 3.166949 8.042121 2.225846 8.402306 1.101292 3.054042 5.499647 6.744042 5.849682 6.624849 6.953960 8.367365 7.562852 4.864037 8.846930 2.988350 2.392167 9.446283 1.812070 0.000000 1.9552176 0.3965036 0.3799161 -9.92193 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 1.13241 0.85923 0.95770 0.87552 1.03752 1.17227 1.21188 0.19687 0.36415 0.40774 1.13244 0.85922 0.97371 0.83619 1.23910 1.09248 1.08291 0.36701 0.28739 0.32277 1.17426 0.81409 0.71986 0.60975 0.85979 0.89568 0.88930 0.03756 0.07439 0.07812 1.17429 0.81422 0.72379 0.62845 0.88036 0.90312 0.87811 0.12199 0.19738 0.13597 1.17426 0.81418 0.72601 0.64547 0.87444 0.89182 0.91303 0.07000 0.15562 0.21367 1.17425 0.81422 0.72515 0.63691 0.88009 0.90116 0.90060 0.09016 0.16167 0.16741 1.17444 0.81386 0.75551 0.53738 0.93805 0.84460 0.80495 0.02620 0.19752 0.18986 1.17432 0.81399 0.75157 0.40992 0.93281 0.84765 0.83952 -0.08835 0.05596 0.12205 1.17440 0.81416 0.75126 0.49732 0.88132 0.87910 0.84585 0.06318 0.11868 0.17997 1.17419 0.81421 0.72254 0.65913 0.85772 0.92124 0.92571 0.07522 0.19329 0.21125 1.17441 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AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323802 0.000000 4.519757 3.116198 0.000000 5.439679 3.895811 1.561798 0.000000 5.672909 4.371369 1.555567 2.547504 0.000000 6.518337 4.591292 2.555471 1.546786 3.025420 0.000000 3.675605 3.109159 1.509809 2.520606 2.519916 3.886613 0.000000 2.369333 2.498846 2.579863 3.541692 3.706220 4.865123 1.363981 0.000000 6.875255 5.210798 2.554461 2.876805 1.518444 2.530217 3.864161 5.039472 0.000000 2.426910 3.664472 4.008302 4.851439 4.981063 6.274182 2.583300 1.522877 6.400643 0.000000 7.200311 5.289018 2.894407 2.542982 2.535343 1.517991 4.345774 5.464353 1.358579 6.893684 0.000000 1.493855 3.563880 4.930444 5.901315 5.923130 7.181619 3.714686 2.403006 7.301364 1.550287 7.790651 0.000000 1.423919 1.246943 3.148878 4.072038 4.388019 5.106674 2.541212 1.498136 5.514869 2.443453 5.782503 2.385176 0.000000 4.124764 2.322122 1.104580 2.165267 2.186242 2.732001 2.148932 2.721467 2.903610 4.241819 3.099853 4.838815 2.722023 0.000000 6.087780 4.825619 2.193251 1.109051 2.766323 2.185315 2.787127 3.959582 3.117431 5.065293 2.913909 6.314885 4.794066 3.083207 0.000000 5.031310 3.573840 2.196539 1.105441 3.508344 2.188925 2.722890 3.386784 3.936587 4.596246 3.485615 5.573169 3.750400 2.527589 1.785919 0.000000 5.489274 4.343263 2.189308 3.499383 1.108310 3.934166 2.857207 3.783546 2.160153 4.987833 3.324785 5.723783 4.328511 2.451158 3.823198 4.348806 0.000000 6.127337 5.140691 2.199547 2.938011 1.112902 3.635589 2.656710 3.945748 2.161954 4.987970 3.177569 6.121322 4.932651 3.095793 2.725856 3.892648 1.770765 0.000000 7.370163 5.498076 3.509000 2.185807 3.940905 1.108564 4.694908 5.685004 3.325014 7.009030 2.160411 7.998410 5.987363 3.788296 2.443567 2.595259 4.925492 4.361251 0.000000 6.276564 4.145545 2.931073 2.187592 3.621698 1.110199 4.254946 4.989029 3.164727 6.447641 2.158960 7.147852 4.897464 2.675433 3.089052 2.439148 4.336971 4.423070 1.770518 0.000000 4.468184 4.196087 2.215416 2.932551 2.752998 4.356207 1.103795 2.112023 4.120284 2.794791 4.706233 4.175433 3.512031 3.104861 2.762330 3.244319 3.179279 2.417034 5.024388 4.938468 0.000000 7.692405 6.082094 3.543249 3.967522 2.240712 3.523879 4.746001 5.903704 1.098997 7.212069 2.128670 8.072755 6.380451 3.831323 4.112594 5.034470 2.501944 2.671361 4.215251 4.102957 4.914439 0.000000 3.337880 4.535689 4.347834 5.284735 5.020721 6.729204 2.865039 2.204147 6.512089 1.102782 7.173429 2.214874 3.339477 4.745896 5.327929 5.210924 4.953471 4.826667 7.464887 7.039483 2.714298 7.217405 0.000000 2.974878 4.157498 4.461744 4.976399 5.570029 6.456873 3.064326 2.172396 6.917819 1.106540 7.258521 2.195132 3.023118 4.776470 5.090304 4.538706 5.757686 5.508517 7.050552 6.652798 3.141122 7.804786 1.786503 0.000000 8.203828 6.193698 3.984208 3.535590 3.526793 2.245639 5.444158 6.546322 2.127837 7.987036 1.098885 8.853777 6.787350 4.092012 3.841930 4.396586 4.210406 4.114834 2.509507 2.675895 5.787554 2.445122 8.269445 8.343379 0.000000 2.107781 4.054752 5.303398 6.473043 6.061896 7.697433 4.135924 2.960942 7.473473 2.218385 8.119331 1.104581 2.957915 5.184857 6.881012 6.298310 5.670531 6.247756 8.589973 7.682257 4.543985 8.126688 2.435529 3.077180 9.169691 0.000000 2.097151 4.323987 5.875592 6.700794 6.946052 8.010565 4.629096 3.314605 8.312263 2.238306 8.730719 1.100402 3.219211 5.790807 7.081184 6.243480 6.801157 7.107407 8.759797 7.947110 5.016676 9.118466 2.855988 2.418352 9.793405 1.805017 0.000000 1.9131529 0.3909901 0.3675785 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5281 LenP2D= 18132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.942725834924 -576.926521926998 0.016203907926 -577.124666382493 -0.198144455495 -577.084949350352 0.039717032141 -577.205872362286 -0.120923011933 -577.222108372548 -0.016236010262 -577.222614841061 -0.000506468513 -577.222738417988 -0.000123576927 -577.222748276783 -0.000009858795 -577.222903838489 -0.000155561706 -577.222903880263 -0.000000041774 -577.222904083719 -0.000000203456 -577.222904164028 -0.000000080309 -577.222904191150 -0.000000027122 -577.222904193444 -0.000000002294 -577.222904193493 -0.000000000049 -577.222904193494 -0.000000000002 -577.222904193 17 5.749525379458e+02 -2.897922354519e+03 9.696174494178e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90247985e-01 1.44092889e+00 -1.27855387e+00 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 8 8 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 -0.008131796 -0.003324148 0.003441027 0.048859148 -0.046029080 0.033504082 -0.004613436 -0.006540412 0.007517077 0.000422975 -0.003135579 -0.003970782 -0.004816227 0.003096170 0.001722783 -0.002017172 -0.008285713 -0.006414717 0.024113162 -0.003805475 0.001858798 -0.023435510 -0.003123112 0.004462091 -0.002280452 0.015427155 0.009881865 -0.004738602 0.013210787 -0.010612264 0.009375555 -0.014183764 -0.006982479 -0.013335467 0.000381628 0.000948236 -0.024209085 0.030695323 -0.022949327 0.000766249 0.009299348 -0.008837282 0.000704658 0.002546938 -0.000622369 -0.000798368 -0.000319359 0.000177750 -0.000064737 0.000312830 -0.000977037 -0.001568432 0.002097700 -0.000784346 0.000610917 -0.000473738 0.000217183 -0.000103609 0.000080062 -0.001279809 -0.001159066 0.003965690 -0.003122378 0.007240848 0.001264672 0.003228879 -0.000721654 -0.001056491 0.000348703 -0.000716729 -0.000467856 0.001008704 0.006736143 0.000449631 0.004225317 -0.003115585 0.003254516 -0.003857524 -0.003003729 0.004662275 -0.002132180 0.048859148 0.011561227 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.232260706656 -577.232346197881 -0.000085491225 -577.232345926728 0.000000271152 -577.232476456827 -0.000130530099 -577.232475964057 0.000000492771 -577.232476692775 -0.000000728719 -577.232476699378 -0.000000006602 -577.232476754384 -0.000000055006 -577.232476754714 -0.000000000330 -577.232476754766 -0.000000000053 -577.232476754763 0.000000000003 -577.232476755 11 5.743221211719e+02 -2.879905754818e+03 9.609982884903e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.799399 -18.755010 -10.023578 -9.965861 -9.932650 -9.927321 -9.926439 -9.906102 -9.900016 -9.895787 -9.895097 -9.894775 -9.894049 -0.997997 -0.933202 -0.769394 -0.745380 -0.698265 -0.669374 -0.664993 -0.610049 -0.558666 -0.554997 -0.534617 -0.484044 -0.463606 -0.454019 -0.440483 -0.430972 -0.405987 -0.387147 -0.377437 -0.375858 -0.368622 -0.361192 -0.358675 -0.352458 -0.338110 -0.331734 -0.329465 -0.301752 -0.289937 -0.285888 -0.269199 -0.247635 -0.232551 -0.218715 -0.207053 -0.086149 -0.010717 0.021868 0.039350 0.076779 0.081785 0.097802 0.106707 0.120656 0.123778 0.129137 0.136651 0.139601 0.142412 0.154752 0.158764 0.168992 0.170950 0.178985 0.181899 0.192686 0.203031 0.209278 0.211710 0.220387 0.233269 0.245533 0.246187 0.250097 0.262554 0.278556 0.287989 0.297778 0.301343 0.305576 0.311474 0.329040 0.330798 0.339290 0.351829 0.366073 0.373070 0.381617 0.388600 0.398877 0.403764 0.412041 0.421339 0.436530 0.446319 0.451336 0.467266 0.480003 0.483404 0.524323 0.532242 0.534287 0.564587 0.583391 0.591702 0.607237 0.659881 0.666446 0.674787 0.734578 0.770187 0.790801 0.822711 0.829141 0.843140 0.879179 0.880691 0.912803 0.919492 0.927720 0.941143 0.945284 0.997182 1.011126 1.034446 1.048794 1.061065 1.098755 1.113847 1.127673 1.147717 1.158230 1.179682 1.193383 1.223312 1.313749 1.357503 1.380464 1.405278 1.491978 1.658651 1.726875 22.342409 22.441504 22.504770 22.531736 22.567957 22.606742 22.627270 22.660946 22.677311 22.724462 22.742341 41.502407 41.555071 29.116117 29.116996 15.956095 15.958906 15.954617 15.954715 15.956308 15.957483 15.957348 15.958152 15.957657 15.956141 15.957773 2.458382 2.725965 1.445902 1.521866 1.569634 1.442832 1.640909 1.634128 1.508113 1.414384 1.451824 1.648086 1.214667 1.059614 1.178182 1.235180 1.409831 1.258273 1.277297 1.393704 1.449565 1.366306 1.395702 1.609861 1.254361 1.231219 1.266713 2.182873 1.212358 1.328950 1.375489 2.326681 1.441858 2.335039 1.137004 1.831106 1.336610 1.998933 1.974008 1.201546 1.133156 1.362580 1.138538 1.097561 1.177445 1.256861 1.252821 1.444147 1.253732 1.514305 1.511154 1.312534 1.383367 1.373859 1.306042 1.281331 1.313498 1.438202 1.340889 1.057499 1.585229 1.847521 1.392435 1.272884 1.210451 1.652213 1.922991 1.373044 1.605738 1.576839 1.485867 1.483829 1.485247 1.519572 1.824923 1.521411 2.012825 2.100499 1.573422 1.853318 1.834624 1.761683 2.100481 1.629037 1.853620 2.425589 2.290240 2.370096 2.066009 2.086221 1.969007 2.046892 2.089507 2.655687 2.065676 1.857436 2.373453 2.674090 2.307237 1.889866 2.611858 2.516873 2.684178 2.761069 2.671522 2.701248 2.946613 2.864802 3.060504 2.984847 3.020019 2.943189 3.118783 2.951155 2.706226 2.805798 2.650173 2.648670 2.896478 2.900671 2.678038 2.689421 2.662007 2.600291 2.779217 2.794028 2.839194 2.897127 2.860659 2.903154 4.971649 5.348757 57.409556 57.404731 57.403697 57.393310 57.407256 57.411474 57.386969 57.386895 57.395680 57.378968 57.399609 105.848816 105.841175 5.743221211719D+02 PT3529.100S 2018-04-17T18:53:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.215300 -0.193226 -0.152787 -0.457679 -0.478496 -0.451623 -0.282354 0.140562 -0.205248 -0.554501 -0.189445 -0.312199 0.120756 0.303811 0.207572 0.221935 0.227048 0.208759 0.210094 0.224603 0.255462 0.208792 0.246216 0.245839 0.210458 0.230506 0.230445 0.00000 -9.92732 -9.92644 -9.90610 -9.90002 -9.89579 -9.89510 -9.89477 -9.89405 -0.99800 -0.93320 -0.76939 -0.74538 -0.69827 -0.66937 -0.66499 -0.61005 -0.55867 -0.55500 -0.53462 -0.48404 -0.46361 -0.45402 -0.44048 -0.43097 -0.40599 -0.38715 -0.37744 -0.37586 -0.36862 -0.36119 -0.35868 -0.35246 -0.33811 -0.33173 -0.32947 -0.30175 -0.28994 -0.28589 -0.26920 -0.24763 -0.23255 -0.21871 -0.20705 -0.08615 -0.01072 0.02187 0.03935 0.07678 0.08178 0.09780 0.10671 0.12066 0.12378 0.12914 0.13665 0.13960 0.14241 0.15475 0.15876 0.16899 0.17095 0.17899 0.18190 0.19269 0.20303 0.20928 0.21171 0.22039 0.23327 0.24553 0.24619 0.25010 0.26255 0.27856 0.28799 0.29778 0.30134 0.30558 0.31147 0.32904 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0.10531 0.10604 0.35439 0.32883 0.52058 0.85665 0.93345 0.61783 -0.55175 0.29871 -0.50488 -1.72230 0.08267 0.08570 -0.15061 0.03086 -0.18541 -0.12482 0.74480 -0.43607 -1.25351 -0.28277 -0.06658 -0.21803 -0.25076 -2.29856 -0.75669 0.29859 0.14173 0.04459 0.26283 0.12897 -0.16410 -0.14652 0.01434 0.23118 -0.07122 0.01299 -0.10086 0.02023 -0.00836 0.01986 0.08314 -0.01611 0.00527 -0.00200 -0.01709 0.01471 -0.03469 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 1.13248 0.85920 0.96027 0.89052 1.03636 1.10628 1.24887 0.22771 0.31464 0.44771 1.13253 0.85915 0.97727 0.86062 1.20854 1.09470 1.07112 0.37550 0.28612 0.36109 1.17427 0.81408 0.72191 0.60892 0.85263 0.89717 0.88892 0.03503 0.05628 0.09940 1.17432 0.81422 0.72435 0.63664 0.87735 0.89950 0.87105 0.12795 0.18684 0.13786 1.17428 0.81420 0.72481 0.65710 0.86636 0.88764 0.91379 0.06916 0.15578 0.20545 1.17427 0.81423 0.72500 0.64624 0.87430 0.89927 0.89815 0.08625 0.16193 0.16798 1.17449 0.81387 0.75622 0.56298 0.92901 0.86767 0.76570 0.02739 0.19844 0.19474 1.17438 0.81402 0.75047 0.43040 0.92317 0.84811 0.82167 -0.08360 -0.00840 0.15842 1.17445 0.81419 0.75106 0.51416 0.87430 0.87793 0.82952 0.06654 0.10716 0.19407 1.17423 0.81423 0.72351 0.66367 0.85229 0.92636 0.91109 0.09147 0.21150 0.18030 1.17446 0.81420 0.75222 0.51141 0.90181 0.86596 0.81010 0.11880 0.08075 0.15691 1.17443 0.81418 0.74846 0.62278 0.91322 0.74528 0.91940 0.11497 0.08120 0.16423 1.17464 0.81382 0.80185 0.26183 0.78673 0.87443 0.78235 0.09770 0.12178 0.15530 0.51039 0.18993 0.51392 0.28024 0.51432 0.25957 0.51189 0.26351 0.51057 0.28569 0.51180 0.27700 0.50913 0.26317 0.51524 0.24591 0.51555 0.28271 0.51081 0.24498 0.50977 0.24427 0.51578 0.28001 0.51464 0.25860 0.51525 0.25347 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 26 27 O O 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 -0.224017 -0.226646 -0.148614 -0.450079 -0.468575 -0.447624 -0.290494 0.171361 -0.203373 -0.548647 -0.186610 -0.298160 0.129576 0.299678 0.205846 0.226113 0.224595 0.203736 0.211206 0.227699 0.238858 0.201747 0.244206 0.245963 0.204212 0.226767 0.231277 0.00000 -1.45328606e-01 1.71011733e+00 -9.75579907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3694 4.3467 -2.4797 5.0179 -69.5198 -79.9684 -78.4601 -11.2721 4.7808 4.9687 6.4630 -3.9857 -2.4773 -11.2721 4.7808 4.9687 -32.1961 6.2864 -12.3829 8.4274 20.5698 -14.2434 0.7111 4.6740 -11.6963 -3.2988 -3017.1229 -539.1105 -353.2024 -95.4850 124.9138 16.0195 16.7402 60.2813 18.0240 -635.8407 -600.7905 -150.5128 49.5653 32.7813 7.7706 0 -577.2324768 8.844E-9 1.758E-5 4.8050689,-2.9632622,-1.8418068,-8.380559,3.5544378,3.694096 C01 [X(C11H14O2)] -0.1453286 1.7101173 -0.9755799 @ -0.000024533 0.000050094 -0.000016638 0.000011639 0.000009513 -0.000003543 -0.000032422 -0.000026430 0.000003858 0.000003448 -0.000007928 0.000006884 0.000016857 0.000004091 0.000002208 0.000011506 0.000012854 0.000007107 0.000012078 0.000002914 0.000000505 -0.000007502 -0.000048180 0.000024202 -0.000030277 0.000019671 -0.000007406 0.000004720 0.000031844 -0.000031020 -0.000001008 -0.000012972 -0.000008548 0.000014574 -0.000073007 0.000037008 0.000013569 0.000038689 0.000006165 -0.000001225 0.000015683 -0.000003132 0.000002293 -0.000003186 -0.000000149 0.000002409 -0.000009028 0.000007740 -0.000005580 0.000012205 -0.000010013 -0.000002106 0.000004339 -0.000011146 -0.000000738 -0.000008631 0.000016212 -0.000003176 0.000000889 0.000016940 -0.000005644 -0.000006021 -0.000011930 0.000000918 0.000016032 -0.000005284 -0.000000150 -0.000008879 -0.000005564 -0.000005791 -0.000023091 0.000000642 0.000004902 0.000016602 0.000006563 0.000010999 -0.000002292 -0.000013950 0.000010242 -0.000005778 -0.000007710 164.11649999999997 AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000296214 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20504.inp" -scrdir="/scratch/" chk=000296214-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 000296214 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 16 16 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 15.9949146 15.9949146 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 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 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| 0.000246 0.000065 0.033410 0.012494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.307780e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 767.3528577553 158 368 158 48 48 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 27 27 27 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 0 0 164.11649999999997 AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323802 0.000000 4.519757 3.116197 0.000000 5.439679 3.895811 1.561798 0.000000 5.672909 4.371369 1.555567 2.547504 0.000000 6.518337 4.591291 2.555471 1.546787 3.025419 0.000000 3.675605 3.109159 1.509810 2.520606 2.519917 3.886613 0.000000 2.369333 2.498845 2.579863 3.541691 3.706220 4.865122 1.363981 0.000000 6.875255 5.210798 2.554462 2.876806 1.518445 2.530217 3.864162 5.039472 0.000000 2.426911 3.664472 4.008303 4.851439 4.981063 6.274182 2.583300 1.522878 6.400644 0.000000 7.200311 5.289018 2.894407 2.542983 2.535343 1.517991 4.345774 5.464353 1.358578 6.893684 0.000000 1.493855 3.563880 4.930444 5.901315 5.923130 7.181619 3.714686 2.403006 7.301364 1.550288 7.790651 0.000000 1.423919 1.246942 3.148878 4.072038 4.388020 5.106674 2.541212 1.498136 5.514869 2.443454 5.782503 2.385176 0.000000 4.124764 2.322122 1.104580 2.165267 2.186241 2.732001 2.148932 2.721466 2.903610 4.241819 3.099854 4.838815 2.722023 0.000000 6.087780 4.825618 2.193251 1.109050 2.766323 2.185315 2.787127 3.959581 3.117431 5.065293 2.913909 6.314885 4.794065 3.083207 0.000000 5.031310 3.573840 2.196539 1.105440 3.508344 2.188925 2.722891 3.386784 3.936587 4.596247 3.485615 5.573169 3.750400 2.527590 1.785918 0.000000 5.489274 4.343263 2.189308 3.499383 1.108310 3.934165 2.857208 3.783545 2.160153 4.987833 3.324784 5.723783 4.328511 2.451157 3.823197 4.348805 0.000000 6.127337 5.140692 2.199548 2.938012 1.112903 3.635589 2.656711 3.945748 2.161955 4.987970 3.177569 6.121323 4.932652 3.095793 2.725856 3.892648 1.770765 0.000000 7.370163 5.498076 3.509000 2.185808 3.940905 1.108564 4.694909 5.685005 3.325014 7.009030 2.160411 7.998410 5.987364 3.788297 2.443567 2.595259 4.925492 4.361251 0.000000 6.276564 4.145544 2.931072 2.187592 3.621697 1.110198 4.254946 4.989029 3.164727 6.447641 2.158961 7.147852 4.897464 2.675434 3.089051 2.439148 4.336970 4.423070 1.770517 0.000000 4.468184 4.196087 2.215417 2.932550 2.752999 4.356207 1.103795 2.112023 4.120285 2.794791 4.706233 4.175432 3.512031 3.104860 2.762330 3.244318 3.179279 2.417035 5.024388 4.938468 0.000000 7.692405 6.082095 3.543249 3.967522 2.240712 3.523879 4.746002 5.903704 1.098998 7.212069 2.128671 8.072756 6.380451 3.831323 4.112594 5.034471 2.501944 2.671361 4.215251 4.102957 4.914440 0.000000 3.337880 4.535689 4.347834 5.284735 5.020721 6.729204 2.865039 2.204147 6.512090 1.102782 7.173429 2.214874 3.339478 4.745896 5.327930 5.210924 4.953472 4.826668 7.464887 7.039482 2.714298 7.217405 0.000000 2.974879 4.157498 4.461744 4.976399 5.570029 6.456873 3.064326 2.172397 6.917820 1.106541 7.258521 2.195133 3.023119 4.776470 5.090305 4.538706 5.757686 5.508517 7.050552 6.652798 3.141122 7.804787 1.786503 0.000000 8.203829 6.193698 3.984208 3.535591 3.526793 2.245639 5.444159 6.546322 2.127837 7.987036 1.098885 8.853778 6.787350 4.092012 3.841929 4.396586 4.210405 4.114834 2.509507 2.675895 5.787554 2.445122 8.269445 8.343380 0.000000 2.107781 4.054752 5.303398 6.473042 6.061896 7.697432 4.135924 2.960942 7.473473 2.218385 8.119331 1.104580 2.957915 5.184856 6.881012 6.298310 5.670530 6.247756 8.589973 7.682256 4.543984 8.126688 2.435529 3.077180 9.169691 0.000000 2.097151 4.323987 5.875592 6.700794 6.946052 8.010564 4.629096 3.314605 8.312264 2.238306 8.730719 1.100402 3.219211 5.790807 7.081184 6.243480 6.801157 7.107408 8.759797 7.947110 5.016675 9.118467 2.855987 2.418352 9.793405 1.805017 0.000000 C11H14O2 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 0 0 164.11649999999997 AuxInfo=1/0/N:11,9,6,5,4,10,12,7,3,8,13,2,1/CRV:1.3,2.3,8.3,10.3,11.3,12.1/rA:27OO1CCCCC3C3C3CC3CC3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s3;s7;s5;s8;s6s9;s1s10;s1s2s8;s3;s4;s4;s5;s5;s6;s6;s7;s9;s10;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9131530 0.3909901 0.3675785 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= 5671 NPrTT= 28756 LenC2= 5281 LenP2D= 18132. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.51D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -576.962658459555 -576.901187832715 0.061470626840 -577.114830864855 -0.213643032139 -577.110949711639 0.003881153216 -577.194675419604 -0.083725707965 -577.231756643848 -0.037081224244 -577.232264546930 -0.000507903082 -577.232357923249 -0.000093376319 -577.232371641624 -0.000013718376 -577.232423427884 -0.000051786260 -577.232423024152 0.000000403732 -577.232423663425 -0.000000639273 -577.232423709803 -0.000000046378 -577.232423739660 -0.000000029857 -577.232423742020 -0.000000002359 -577.232423742058 -0.000000000038 -577.232423742086 -0.000000000029 -577.232423742087 0.000000000000 -577.232423742 18 5.743223376690e+02 -2.879906080958e+03 9.609984617915e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.29D-15 1.19D-09 XBig12= 2.48D+02 1.06D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.29D-15 1.19D-09 XBig12= 1.03D+02 2.36D+00. 81 vectors produced by pass 2 Test12= 6.29D-15 1.19D-09 XBig12= 2.20D-01 7.44D-02. 81 vectors produced by pass 3 Test12= 6.29D-15 1.19D-09 XBig12= 1.28D-04 1.26D-03. 45 vectors produced by pass 4 Test12= 6.29D-15 1.19D-09 XBig12= 1.65D-08 1.19D-05. 4 vectors produced by pass 5 Test12= 6.29D-15 1.19D-09 XBig12= 1.10D-12 1.59D-07. 2 vectors produced by pass 6 Test12= 6.29D-15 1.19D-09 XBig12= 3.45D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 375 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.309 7.265 108.599 0.563 3.795 90.922 263.226 10.251 214.894 8.563 5.410 153.756 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1153.600S 2018-04-17T18:58:35.000+02:00 -18.79939 -18.75500 -10.02358 -9.96586 -9.93265 -9.92732 -9.92644 -9.90610 -9.90002 -9.89578 -9.89508 -9.89477 -9.89404 -0.99799 -0.93320 -0.76939 -0.74538 -0.69826 -0.66937 -0.66499 -0.61005 -0.55866 -0.55500 -0.53462 -0.48404 -0.46360 -0.45402 -0.44048 -0.43097 -0.40598 -0.38714 -0.37744 -0.37586 -0.36862 -0.36119 -0.35867 -0.35246 -0.33810 -0.33174 -0.32946 -0.30175 -0.28994 -0.28589 -0.26920 -0.24763 -0.23255 -0.21871 -0.20705 -0.08615 -0.01072 0.02187 0.03935 0.07678 0.08179 0.09781 0.10671 0.12065 0.12378 0.12913 0.13665 0.13960 0.14242 0.15476 0.15877 0.16900 0.17096 0.17899 0.18190 0.19269 0.20303 0.20928 0.21171 0.22039 0.23327 0.24553 0.24618 0.25008 0.26256 0.27856 0.28799 0.29779 0.30134 0.30559 0.31148 0.32906 0.33080 0.33932 0.35184 0.36612 0.37308 0.38163 0.38857 0.39887 0.40378 0.41206 0.42134 0.43651 0.44631 0.45134 0.46727 0.47999 0.48343 0.52432 0.53223 0.53429 0.56460 0.58338 0.59171 0.60724 0.65989 0.66646 0.67479 0.73458 0.77020 0.79083 0.82271 0.82915 0.84311 0.87917 0.88069 0.91280 0.91949 0.92772 0.94115 0.94530 0.99720 1.01113 1.03445 1.04880 1.06107 1.09876 1.11386 1.12768 1.14772 1.15824 1.17968 1.19339 1.22333 1.31376 1.35750 1.38046 1.40528 1.49199 1.65865 1.72687 22.34241 22.44151 22.50477 22.53174 22.56795 22.60675 22.62727 22.66094 22.67731 22.72446 22.74234 41.50241 41.55508 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 26 27 O O 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 -0.224021 -0.226643 -0.148650 -0.450056 -0.468523 -0.447541 -0.290324 0.171225 -0.203570 -0.548555 -0.186405 -0.298225 0.129607 0.299669 0.205833 0.226103 0.224584 0.203718 0.211159 0.227637 0.238814 0.201788 0.244195 0.245947 0.204160 0.226790 0.231282 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.224021 -0.226643 0.151019 -0.018120 -0.040221 -0.008745 -0.051509 0.171225 -0.001782 -0.058413 0.017756 0.159847 0.129607 0.00000 -1.41653871e-01 -1.83403769e+00 7.16884102e-01 1.66309366e+02 7.26476411e+00 1.08599258e+02 5.63484428e-01 3.79453056e+00 9.09215458e+01 -24.0057 -8.9470 -2.5703 -0.0001 0.0004 0.0005 14.4798 54.9791 71.9228 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 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|A|A|A|A|A|A 9.3860 54.7112 71.8596 114.8905 153.6507 172.3384 188.3262 266.9909 323.6265 357.7065 386.6530 401.5325 456.0350 497.4808 524.3901 635.3696 650.4629 657.5938 719.0176 724.8213 746.9553 812.6679 838.4519 866.3891 892.5289 914.0968 927.4612 933.1787 956.5241 973.7618 989.7122 1006.6339 1055.3856 1055.9753 1065.7838 1074.1881 1116.7254 1138.8652 1151.7706 1168.2689 1188.6429 1192.6592 1222.1240 1247.7377 1275.9495 1286.0090 1299.5164 1328.5846 1334.3494 1336.2262 1341.5781 1366.3543 1378.7466 1452.6059 1456.7850 1459.1054 1465.4163 1487.7737 1664.4296 1677.4976 1678.5806 2936.2006 2961.5252 2974.9981 2997.3889 3003.0965 3010.8865 3022.0581 3031.9504 3049.5352 3060.9471 3071.9912 3093.3580 3109.7184 3125.7270 3.6354 4.4379 4.1931 2.7953 2.4749 3.0867 2.4561 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