Gaussian 09 GINC-KIMIK2033 CBGUSER 000226896 EM64L-G09RevD.01 8-Jan-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 140.0951 0 1 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27575.inp" -scrdir="/scratch/" chk=000226896.chk nprocshared=4 mem=7500MB #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 000226896 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 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 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 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 8 8 8 9 9 9 10 10 10 11 11 11 7 8 7 4 6 7 12 5 13 14 9 15 16 17 18 19 10 11 20 21 22 23 24 25 26 27 28 29 1.3647 1.4309 1.2247 1.5352 1.5271 1.5184 1.0967 1.5316 1.0975 1.0975 1.5208 1.0951 1.0962 1.0951 1.0956 1.0955 1.5211 1.5211 1.0973 1.0947 1.0947 1.0946 1.0942 1.0953 1.0956 1.0959 1.0924 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 6 6 7 3 3 3 5 5 13 4 4 4 9 9 15 3 3 3 17 17 18 1 1 2 1 1 1 10 10 11 5 5 5 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 6 7 12 7 12 12 5 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 2 3 3 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 115.5079 111.1187 110.6549 109.6379 108.6752 108.9186 107.754 112.4501 110.5967 108.9079 109.2031 108.991 106.5035 111.3954 110.6577 109.7567 108.5049 109.1717 107.2475 110.5253 111.9987 110.8555 107.7714 107.962 107.5653 125.9232 109.8181 124.2582 109.2167 109.2245 108.7597 111.8694 107.8486 109.8634 110.9821 111.0119 110.2613 108.3301 108.0781 108.0713 111.4969 110.3411 110.829 108.6213 108.7531 106.648 110.4939 113.4458 111.397 105.5066 108.0454 107.6417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 20 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 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 2 3 10 11 20 5 13 14 5 13 14 5 13 14 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 9 15 16 9 15 16 9 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 0.0073 179.7531 178.6746 -58.6882 61.2108 178.3305 -59.2934 57.4186 -60.8431 61.5329 178.2449 57.8759 -179.748 -63.036 -63.9675 56.2149 176.3621 174.0473 -65.7703 54.3769 56.9114 177.0938 -62.759 -59.5061 120.2448 62.761 -117.4882 -179.3619 0.389 -178.9711 60.2304 -57.9409 57.8691 -62.9294 178.8993 -58.1069 -178.9054 62.9233 -60.5004 60.0385 179.7745 61.5515 -177.9096 -58.1737 178.128 -61.3331 58.4028 -178.2409 -57.4425 60.4588 60.7185 -178.4831 -60.5817 -60.2044 60.594 178.4954 -162.585 79.173 -42.4767 -41.5489 -159.7909 78.5593 78.198 -40.044 -161.6937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5040 LenP2D= 17141. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.81D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00292 0.00316 0.00353 0.00412 0.00491 0.00550 0.01017 0.02609 0.03354 0.03576 0.03866 0.04151 0.04243 0.04783 0.04841 0.04888 0.05117 0.05540 0.05554 0.05571 0.05607 0.05664 0.05699 0.05720 0.05743 0.05935 0.08198 0.08365 0.08522 0.12211 0.12373 0.15045 0.15608 0.15970 0.16000 0.16000 0.16001 0.16003 0.16017 0.16027 0.16044 0.16089 0.16356 0.16555 0.17742 0.18187 0.19540 0.21835 0.22209 0.25326 0.25815 0.26293 0.29258 0.29434 0.29751 0.30233 0.30402 0.30667 0.31883 0.33956 0.33967 0.34022 0.34083 0.34111 0.34141 0.34163 0.34174 0.34199 0.34204 0.34228 0.34237 0.34262 0.34276 0.34290 0.34462 0.34488 0.36892 0.43322 0.54009 0.91241 RFO step: Lambda=-8.09111023D-08. 1 2 3 0.00258943 0.00000295 0.00000000 0.00000194 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 2.64297 2.85088 2.37104 2.93665 2.93207 2.88812 2.09139 2.92058 2.09249 2.09644 2.91710 2.09496 2.09536 2.08877 2.08600 2.08802 2.89165 2.90149 2.09041 2.09095 2.09111 2.08893 2.08858 2.08527 2.08690 2.08943 2.08435 2.08764 2.04585 1.94246 1.94766 1.90277 1.92525 1.90605 1.83620 1.99091 1.89920 1.88126 1.91507 1.90594 1.86727 1.96323 1.91057 1.90972 1.90897 1.91409 1.85406 1.91777 1.92830 1.94590 1.89385 1.88544 1.89124 2.14703 1.94035 2.19571 1.83763 1.89888 1.86645 1.99102 1.94598 1.91758 1.93748 1.93863 1.94407 1.87809 1.88172 1.88110 1.91872 1.93457 1.93215 1.89296 1.89197 1.89240 1.91889 1.93204 1.92946 1.88703 1.89078 1.90463 -0.01229 -3.13975 2.69334 -1.44884 0.62146 3.08552 -1.05317 0.96596 -1.03863 1.10587 3.12500 0.98200 3.12650 -1.13756 -1.03240 1.05674 -3.12226 3.07906 -1.11498 0.98920 1.06918 -3.12486 -1.02068 -1.03650 2.11970 1.13223 -1.99475 -3.09749 0.05871 -3.08948 1.06768 -0.95752 1.05788 -1.06815 -3.09335 -0.98363 -3.10966 1.14832 -1.03396 1.05496 -3.13110 1.09297 -3.10129 -1.00416 3.11975 -1.07451 1.02262 -3.11979 -1.02717 1.07354 1.08276 -3.10780 -1.00709 -1.10196 0.99066 3.09138 -3.11436 1.08507 -1.02758 -1.06874 3.13069 1.01804 1.13096 -0.95280 -3.06545 0.00004 0.00002 -0.00004 0.00005 -0.00004 -0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 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-0.00001 -0.00002 -0.00020 0.00002 -0.00001 -0.00004 -0.00007 0.00002 -0.00005 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 -0.00003 0.00001 -0.00020 0.00001 -0.00017 0.00001 0.00012 0.00006 -0.00004 0.00002 -0.00002 -0.00001 -0.00002 0.00005 -0.00003 -0.00004 0.00003 -0.00001 0.00004 0.00003 -0.00005 -0.00004 -0.00001 -0.00001 0.00006 0.00002 -0.00001 -0.00005 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00002 0.00003 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 0.00006 -0.00002 -0.00017 0.00004 0.00001 0.00008 -0.00003 -0.00006 -0.00005 0.00021 -0.00004 -0.00002 0.00014 -0.00026 0.00000 0.00000 -0.00004 0.00034 0.00032 0.00027 0.00039 0.00037 0.00032 0.00025 0.00023 0.00018 -0.00012 -0.00009 -0.00011 0.00000 0.00003 0.00001 -0.00006 -0.00003 -0.00004 -0.00041 -0.00083 -0.00042 -0.00085 -0.00031 -0.00073 -0.00010 -0.00015 -0.00010 -0.00008 -0.00013 -0.00008 -0.00006 -0.00011 -0.00006 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00095 -0.00087 -0.00089 -0.00098 -0.00090 -0.00093 -0.00092 -0.00084 -0.00086 0.00085 0.00064 0.00075 0.00086 0.00066 0.00076 0.00085 0.00064 0.00075 0.00010 0.00004 -0.00002 0.00021 -0.00012 -0.00008 -0.00005 -0.00003 0.00001 0.00000 -0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00001 -0.00009 -0.00009 -0.00019 -0.00019 0.00036 0.00000 0.00012 0.00013 -0.00002 -0.00004 0.00007 -0.00009 -0.00007 -0.00002 0.00004 0.00005 -0.00002 0.00000 -0.00006 0.00001 0.00005 -0.00002 0.00000 0.00001 -0.00004 -0.00010 0.00014 -0.00004 0.00011 -0.00004 0.00000 -0.00003 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00004 -0.00004 -0.00001 0.00009 -0.00003 -0.00011 0.00005 -0.00009 0.00009 0.00015 -0.00008 -0.00069 -0.00069 -0.00072 -0.00023 -0.00007 -0.00018 0.00003 0.00019 0.00008 -0.00005 0.00011 0.00000 0.00062 0.00065 0.00061 0.00066 0.00069 0.00066 0.00032 0.00035 0.00032 -0.00211 -0.00235 -0.00210 -0.00233 -0.00186 -0.00209 0.00059 0.00060 0.00062 0.00048 0.00049 0.00050 0.00057 0.00058 0.00060 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00007 -0.00008 -0.00008 -0.00047 -0.00040 -0.00042 -0.00048 -0.00041 -0.00042 -0.00042 -0.00035 -0.00037 -0.00020 -0.00030 -0.00032 -0.00011 -0.00021 -0.00023 -0.00017 -0.00027 -0.00029 0.00008 -0.00017 0.00001 0.00020 -0.00016 -0.00015 -0.00003 -0.00008 0.00001 -0.00002 -0.00007 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00002 -0.00006 -0.00008 0.00002 -0.00028 -0.00008 -0.00035 -0.00018 0.00048 0.00006 0.00008 0.00015 -0.00004 -0.00005 0.00005 -0.00004 -0.00009 -0.00006 0.00007 0.00004 0.00002 0.00003 -0.00011 -0.00004 0.00004 -0.00003 0.00005 0.00002 -0.00005 -0.00014 0.00015 0.00000 0.00011 0.00000 0.00001 -0.00005 0.00002 -0.00007 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00007 0.00001 -0.00018 0.00008 -0.00003 0.00006 0.00006 -0.00009 -0.00016 0.00026 -0.00013 0.00006 0.00030 -0.00034 -0.00069 -0.00069 -0.00077 0.00011 0.00025 0.00009 0.00042 0.00056 0.00040 0.00020 0.00034 0.00019 0.00049 0.00056 0.00051 0.00066 0.00072 0.00067 0.00026 0.00033 0.00027 -0.00252 -0.00318 -0.00252 -0.00318 -0.00217 -0.00283 0.00049 0.00045 0.00052 0.00040 0.00036 0.00042 0.00050 0.00047 0.00053 -0.00002 -0.00006 -0.00005 0.00005 0.00001 0.00002 -0.00005 -0.00009 -0.00008 -0.00142 -0.00127 -0.00131 -0.00146 -0.00131 -0.00135 -0.00134 -0.00119 -0.00123 0.00065 0.00034 0.00043 0.00076 0.00045 0.00054 0.00068 0.00038 0.00046 2.64305 2.85071 2.37105 2.93684 2.93191 2.88797 2.09136 2.92050 2.09250 2.09641 2.91703 2.09493 2.09534 2.08873 2.08595 2.08799 2.89167 2.90151 2.09037 2.09093 2.09108 2.08888 2.08853 2.08522 2.08688 2.08937 2.08427 2.08766 2.04557 1.94239 1.94730 1.90259 1.92573 1.90611 1.83628 1.99106 1.89916 1.88121 1.91512 1.90590 1.86717 1.96317 1.91064 1.90976 1.90900 1.91412 1.85395 1.91773 1.92833 1.94587 1.89390 1.88547 1.89119 2.14689 1.94051 2.19570 1.83775 1.89888 1.86645 1.99097 1.94600 1.91751 1.93749 1.93860 1.94409 1.87807 1.88173 1.88111 1.91879 1.93458 1.93197 1.89304 1.89194 1.89246 1.91895 1.93195 1.92930 1.88730 1.89065 1.90469 -0.01199 -3.14009 2.69265 -1.44953 0.62069 3.08563 -1.05292 0.96605 -1.03822 1.10642 3.12539 0.98220 3.12684 -1.13737 -1.03191 1.05729 -3.12176 3.07972 -1.11426 0.98987 1.06944 -3.12454 -1.02040 -1.03902 2.11653 1.12971 -1.99793 -3.09966 0.05589 -3.08899 1.06813 -0.95701 1.05828 -1.06779 -3.09293 -0.98313 -3.10919 1.14885 -1.03398 1.05491 -3.13115 1.09302 -3.10128 -1.00415 3.11970 -1.07460 1.02253 -3.12121 -1.02844 1.07224 1.08130 -3.10911 -1.00843 -1.10330 0.98947 3.09015 -3.11371 1.08541 -1.02715 -1.06798 3.13114 1.01858 1.13164 -0.95243 -3.06499 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000016 0.009736 0.002589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.790944e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 7 8 7 4 6 7 12 5 13 14 9 15 16 17 18 19 10 11 20 21 22 23 24 25 26 27 28 29 1.3986 1.5086 1.2547 1.554 1.5516 1.5283 1.1067 1.5455 1.1073 1.1094 1.5437 1.1086 1.1088 1.1053 1.1039 1.1049 1.5302 1.5354 1.1062 1.1065 1.1066 1.1054 1.1052 1.1035 1.1043 1.1057 1.103 1.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 4 4 4 6 6 7 3 3 3 5 5 13 4 4 4 9 9 15 3 3 3 17 17 18 1 1 2 1 1 1 10 10 11 5 5 5 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 8 6 7 12 7 12 12 5 13 14 13 14 14 9 15 16 15 16 16 17 18 19 18 19 19 2 3 3 10 11 20 11 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 117.2188 111.295 111.5925 109.0204 110.3088 109.2088 105.2063 114.0707 108.8162 107.7881 109.7257 109.2021 106.9866 112.4846 109.4675 109.4187 109.3761 109.6694 106.23 109.8801 110.4832 111.492 108.5095 108.028 108.3599 123.0158 111.1739 125.8047 105.2887 108.7979 106.9396 114.077 111.4966 109.8695 111.0097 111.0752 111.3869 107.6067 107.8146 107.7792 109.9347 110.8429 110.7042 108.4586 108.4017 108.4264 109.9442 110.6978 110.5501 108.1191 108.3335 109.1274 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 6 6 6 7 7 7 12 12 12 4 4 4 7 7 7 12 12 12 4 4 6 6 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 1 1 1 11 11 11 20 20 20 1 1 1 10 10 10 20 20 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 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 2 3 10 11 20 5 13 14 5 13 14 5 13 14 17 18 19 17 18 19 17 18 19 1 2 1 2 1 2 9 15 16 9 15 16 9 15 16 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 -0.7042 -179.8943 154.3169 -83.0125 35.6068 176.7873 -60.3419 55.3456 -59.5092 63.3615 179.049 56.2643 179.1351 -65.1774 -59.1523 60.5465 -178.8925 176.4173 -63.8838 56.6772 61.2596 -179.0415 -58.4805 -59.3873 121.45 64.872 -114.2907 -177.4732 3.3641 -177.014 61.1736 -54.8621 60.612 -61.2004 -177.2361 -56.3579 -178.1703 65.794 -59.2416 60.445 -179.3986 62.6227 -177.6907 -57.5343 178.7486 -61.5649 58.5915 -178.7509 -58.8525 61.5096 62.0377 -178.0639 -57.7018 -63.1377 56.7607 177.1228 -178.4395 62.1698 -58.8759 -61.2342 179.3752 58.3295 64.7991 -54.5915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 140.0951 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.307210 0.000000 2.360691 2.428780 0.000000 2.864187 3.480198 1.535200 0.000000 3.508646 3.599875 2.549176 1.531559 0.000000 2.853463 3.426691 1.527148 2.525561 3.898048 0.000000 1.364659 1.224684 1.518401 2.511350 3.019139 2.474411 0.000000 1.430934 2.715978 3.691380 4.192672 4.539739 4.173086 2.364678 0.000000 4.624375 5.061040 3.895979 2.521499 1.520816 5.046448 4.418810 5.575542 0.000000 2.407120 4.213246 4.751802 4.984563 5.442089 4.966964 3.669338 1.521124 6.199615 0.000000 2.407246 2.771480 4.224534 4.513887 4.332402 5.125520 2.844109 1.521137 5.284163 2.520207 0.000000 3.283629 2.542431 1.096685 2.165919 2.776489 2.149633 2.126924 4.481537 4.182837 5.688993 4.817826 0.000000 2.573639 3.899211 2.178729 1.097523 2.157776 2.774643 2.778300 3.844965 2.740019 4.326600 4.319849 3.080283 0.000000 3.849383 4.389975 2.157162 1.097512 2.155042 2.733739 3.454473 5.226173 2.738614 5.943636 5.610597 2.505457 1.758820 0.000000 3.065167 3.084319 2.808953 2.174481 1.095119 4.227960 2.681581 3.819074 2.137607 4.779431 3.360697 3.132641 2.520111 3.070718 0.000000 4.187223 3.679624 2.777671 2.163858 1.096178 4.184374 3.368661 5.203821 2.146958 6.277940 4.912904 2.553771 3.065658 2.504163 1.764300 0.000000 3.876742 4.332153 2.168889 2.808195 4.215376 1.095072 3.435474 5.237020 5.206734 5.973423 6.132912 2.470661 3.173449 2.566376 4.779276 4.381303 0.000000 2.612150 3.896659 2.187685 2.769174 4.215461 1.095592 2.788584 3.878682 5.186259 4.355184 5.016973 3.077590 2.566909 3.052080 4.460734 4.741338 1.769712 0.000000 3.167255 3.349617 2.173389 3.482481 4.713431 1.095532 2.679167 4.265890 5.984733 5.148819 5.296222 2.513447 3.765908 3.757508 4.906441 4.883065 1.771809 1.767758 0.000000 2.064324 2.698741 4.031200 4.854492 5.291694 4.325821 2.643445 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-0.12122 0.07662 -0.00098 -0.09789 0.02791 0.04054 0.06875 0.04697 -0.13474 0.05301 -0.01442 -0.00772 -0.01035 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 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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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1.07840 0.40625 0.38117 0.22553 1.17426 0.81401 0.72583 0.59585 0.86109 0.87862 0.91453 0.08600 0.03003 0.09825 1.17428 0.81420 0.72633 0.61867 0.90958 0.87206 0.89103 0.16838 0.05970 0.14685 1.17424 0.81424 0.72539 0.59869 0.91158 0.87550 0.89261 0.15888 0.07572 0.14337 1.17421 0.81429 0.72566 0.69693 0.93004 0.89003 0.90609 0.23201 0.17711 0.19630 1.17457 0.81385 0.80545 0.25033 0.88473 0.74899 0.83437 0.03527 0.13243 0.06963 1.17437 0.81413 0.74952 0.48854 0.74431 0.91219 0.91849 0.02404 0.09185 0.04278 1.17422 0.81433 0.72617 0.67312 0.90973 0.90217 0.91166 0.19989 0.18284 0.20572 1.17420 0.81428 0.72736 0.68308 0.91923 0.92907 0.88558 0.20734 0.22037 0.15559 1.17418 0.81430 0.72574 0.68445 0.92720 0.88335 0.93103 0.22436 0.15654 0.21572 0.51668 0.24043 0.51511 0.26958 0.51799 0.28469 0.52119 0.26601 0.51879 0.27619 0.51496 0.26341 0.51224 0.25156 0.51524 0.26104 0.52030 0.25821 0.51546 0.27267 0.51543 0.27471 0.51590 0.26434 0.51248 0.27119 0.51353 0.25600 0.51234 0.26452 0.51409 0.27025 0.51027 0.20505 0.51186 0.27125 -0.1972 -0.4998 -1.7987 1.8773 -62.4095 -68.0069 -75.4720 2.5877 1.9642 -1.8791 6.2200 0.6226 -6.8425 2.5877 1.9642 -1.8791 -21.5655 16.1324 -1.7758 -3.2384 5.3136 3.2425 0.6865 -1.2325 3.7523 0.3867 -1660.4263 -852.7644 -454.5234 28.0975 3.3926 2.5241 11.7003 7.1602 0.9877 -427.3955 -361.1514 -216.7104 -2.6765 3.9128 3.4365 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 0 0 140.0951 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332951 0.000000 2.415782 2.480675 0.000000 2.942364 3.562388 1.554007 0.000000 3.583601 3.723791 2.600513 1.545503 0.000000 2.970164 3.495150 1.551585 2.563920 3.962996 0.000000 1.398598 1.254703 1.528328 2.549266 3.085543 2.527703 0.000000 1.508618 2.787386 3.824625 4.351724 4.692802 4.361947 2.482367 0.000000 4.755133 5.222621 3.969980 2.568317 1.543664 5.129065 4.527123 5.788864 0.000000 2.415541 4.187112 4.775630 5.195562 5.766830 4.910546 3.680506 1.530195 6.684192 0.000000 2.475112 3.293747 4.498838 4.661957 4.508502 5.398508 3.194613 1.535402 5.401426 2.572149 0.000000 3.320294 2.553876 1.106717 2.181920 2.814838 2.182241 2.109007 4.585448 4.237059 5.686008 5.151131 0.000000 2.641426 3.975817 2.179689 1.107298 2.184009 2.795130 2.810866 4.000286 2.821302 4.576095 4.344276 3.089910 0.000000 3.937171 4.464865 2.167724 1.109386 2.178797 2.739163 3.487975 5.395275 2.780278 6.140829 5.765747 2.522173 1.781743 0.000000 3.103489 3.222860 2.858660 2.181655 1.108607 4.299003 2.748850 3.935060 2.178859 5.111155 3.522212 3.173636 2.523372 3.094640 0.000000 4.225135 3.741278 2.809089 2.181177 1.108814 4.233852 3.384506 5.307107 2.182800 6.519185 5.140264 2.568859 3.097072 2.546902 1.773586 0.000000 3.982370 4.412474 2.189876 2.800473 4.232188 1.105327 3.485701 5.421648 5.217766 5.932785 6.378730 2.525733 3.144217 2.514703 4.809695 4.406453 0.000000 2.698012 3.932712 2.196501 2.820365 4.282825 1.103862 2.812725 4.033323 5.291109 4.266683 5.154661 3.101902 2.598124 3.093282 4.514381 4.796467 1.793028 0.000000 3.332750 3.438110 2.210089 3.533316 4.797551 1.104930 2.770699 4.506582 6.084469 5.051509 5.696399 2.531919 3.813749 3.758098 5.014836 4.931895 1.788453 1.791020 0.000000 2.114728 2.438537 4.043460 4.885930 5.221170 4.536329 2.574989 1.106198 6.476118 2.192199 2.176160 4.614324 4.730833 5.901320 4.473566 5.645554 5.632353 4.384975 4.424017 0.000000 4.631218 5.565542 4.299545 2.829406 2.198171 5.295196 4.733094 5.586041 1.106485 6.270700 5.178061 4.808584 2.631290 3.127635 2.548490 3.109061 5.448055 5.224402 6.302336 6.418545 0.000000 5.459534 5.886721 4.276326 2.839893 2.199062 5.255605 5.137554 6.636213 1.106567 7.477766 6.398312 4.437832 3.201027 2.597424 3.106617 2.547137 5.108170 5.486060 6.248735 7.294436 1.785922 0.000000 5.445699 5.667946 4.794354 3.532527 2.202123 6.079331 5.168120 6.301578 1.105412 7.290136 5.671659 4.932308 3.830186 3.802938 2.520860 2.532159 6.212073 6.288648 6.973681 6.950924 1.787356 1.787019 0.000000 3.395976 4.857599 5.780534 6.222778 6.665999 5.958324 4.563929 2.171695 7.559461 1.105228 2.845508 6.631281 5.621669 7.200421 5.907162 7.393000 7.000496 5.343252 6.012506 2.553349 7.127982 8.414603 8.073230 0.000000 2.648391 4.366917 4.731863 5.345250 6.164771 4.528374 3.796345 2.181912 7.161395 1.103476 3.523734 5.644262 4.753723 6.181716 5.655048 6.866802 5.534249 3.820506 4.524963 2.525800 6.789469 7.843451 7.875145 1.792060 0.000000 2.669408 4.774045 4.932858 5.031664 5.598812 5.072581 4.058930 2.180810 6.291177 1.104339 2.823471 5.937459 4.228729 5.927960 5.003667 6.485586 5.993991 4.297966 5.423559 3.108133 5.719928 7.068665 6.922556 1.792119 1.790975 0.000000 3.441103 4.089034 5.548209 5.767446 5.569095 6.383987 4.171040 2.176728 6.404853 2.840770 1.105678 6.165522 5.425241 6.870954 4.544845 6.163836 7.398478 6.102694 6.587877 2.545416 6.145522 7.431456 6.585636 2.667613 3.850568 3.189876 0.000000 2.746458 2.782416 4.258186 4.452094 4.034629 5.394997 2.964492 2.184302 5.027042 3.521251 1.102992 4.703739 4.388372 5.553900 2.980227 4.482079 6.328123 5.371115 5.678554 2.489705 5.015985 6.035841 5.170992 3.846289 4.350837 3.829763 1.788201 0.000000 2.717946 3.988526 4.649602 4.455274 4.248189 5.547284 3.605827 2.183741 4.862698 2.827341 1.104732 5.405817 3.961363 5.519113 3.309878 5.052808 6.435491 5.190223 6.033213 3.095906 4.456407 5.877513 5.137923 3.205520 3.828143 2.629314 1.792034 1.798767 0.000000 1.2515961 0.6615770 0.5495414 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5253 NPrTT= 25936 LenC2= 5018 LenP2D= 16954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.12D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.185928886410 -503.313998438568 -0.128069552158 -503.431162826721 -0.117164388153 -502.524347183507 0.906815643214 -503.439405768286 -0.915058584779 -503.542347229053 -0.102941460767 -503.543539194867 -0.001191965814 -503.543718955900 -0.000179761034 -503.543738538570 -0.000019582670 -503.543852376266 -0.000113837695 -503.543852199182 0.000000177084 -503.543852528145 -0.000000328964 -503.543852570959 -0.000000042814 -503.543852582593 -0.000000011634 -503.543852582910 -0.000000000317 -503.543852582928 -0.000000000018 -503.543852582920 0.000000000008 -503.543852583 17 5.017213587353e+02 -2.529516984764e+03 8.464521163202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 983040000 MDV= 925373147 LenX= 925373147 LenY= 925351390 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.75902473e-02 -1.96634243e-01 -7.07676769e-01 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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008556745 0.006101316 -0.020857243 -0.017447289 0.003516453 0.038734172 -0.002030857 -0.000440330 -0.007739572 0.001579313 -0.003316072 0.004694449 0.002734706 0.001154947 -0.003813324 -0.000233251 0.008480499 -0.004015951 0.039296040 0.013217978 -0.018378032 -0.032077572 -0.017519326 0.007620581 0.002414782 -0.004979634 0.001651835 0.007936920 0.003833738 -0.008572182 -0.010186043 -0.012535565 0.011571619 0.000929388 -0.000448339 0.006089227 -0.004828655 0.000086561 -0.004275205 0.006345396 0.003693417 -0.001960188 -0.007653180 -0.001091080 0.003835837 0.001943479 0.002953209 0.007068736 0.005939886 0.003334328 -0.001317546 -0.002453599 -0.003344780 -0.003674364 -0.002978463 0.006107513 0.002203695 -0.002219273 0.005902954 0.005951188 -0.002644034 -0.002855930 -0.006272633 0.006558859 0.001773478 -0.003170529 0.002778456 -0.006869904 0.002598081 -0.004586148 -0.001378178 0.003087855 -0.001990011 0.005296722 -0.004017126 0.002656583 -0.006164118 -0.001715573 -0.005305027 -0.004893555 -0.003695051 0.002883585 0.004369914 0.002687077 0.004079263 -0.003986214 -0.004319834 0.039296040 0.009306886 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -503.558936302077 -503.558958163489 -0.000021861412 -503.558957999453 0.000000164036 -503.558958236677 -0.000000237224 -503.558958265350 -0.000000028673 -503.558958271869 -0.000000006520 -503.558958272304 -0.000000000435 -503.558958272300 0.000000000004 -503.558958272 8 5.009539942860e+02 -2.496396191006e+03 8.304496955722e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255042. IVT= 84308 IEndB= 84308 NGot= 983040000 MDV= 925373147 LenX= 925373147 LenY= 925351390 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 -18.794150 -18.750687 -10.016753 -9.959902 -9.913932 -9.892482 -9.891704 -9.889188 -9.889154 -9.888131 -9.880338 -0.994967 -0.918274 -0.742159 -0.714227 -0.683112 -0.627340 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1.166286 1.203200 1.225868 1.242730 1.263982 1.275908 1.379858 1.444389 1.701544 1.762902 22.408460 22.482968 22.546839 22.603832 22.624258 22.628324 22.633774 22.670766 22.678806 41.530381 41.559808 29.115644 29.116989 15.956676 15.960858 15.957277 15.957991 15.956202 15.956285 15.958563 15.956936 15.957702 2.476081 2.803589 1.405743 1.491304 1.388139 1.365562 1.381996 1.632084 1.510657 1.286115 1.466107 1.107468 1.251086 1.515954 1.347661 1.060367 1.495448 1.234502 1.328529 1.090848 1.091586 1.174502 1.171778 1.292817 1.294723 1.369332 1.279368 1.285435 1.518745 1.371832 1.422523 2.318851 2.395142 2.311107 2.055889 1.210067 0.983128 1.079085 1.111541 1.231811 1.083532 1.055271 1.159997 1.085358 1.317710 1.130290 1.077689 1.016496 1.320793 1.051064 0.981278 0.947717 1.023267 1.214668 1.162419 1.470123 1.410568 1.557308 1.592614 1.463137 1.347134 1.445939 1.507268 1.379088 1.360488 1.342281 1.550376 1.707940 1.364739 1.044323 1.671641 1.653463 1.859364 1.560326 2.048305 1.856383 1.681734 2.204615 2.278883 2.137796 2.201671 2.235540 2.530070 2.541567 2.330532 2.240127 2.168046 1.987951 1.721801 2.420694 2.291502 2.664512 2.631368 2.846003 2.806412 2.748372 3.090558 3.058851 2.812624 3.100873 3.062775 2.790706 2.853725 2.623749 2.850050 2.821427 2.679492 2.632580 2.631606 2.653195 2.771898 2.610127 2.587819 2.658424 2.613916 2.759596 2.593674 2.625550 2.629990 2.859432 3.098808 2.817029 5.157333 5.288857 57.406640 57.413446 57.410587 57.404387 57.377775 57.393541 57.397682 57.380351 57.377205 105.848923 105.841030 5.009539942860D+02 PT1312.300S Mon Jan 8 16:54:47 2018 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 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.245280 -0.224654 -0.178459 -0.381071 -0.370233 -0.742680 0.250377 0.039770 -0.699844 -0.716102 -0.736868 0.242894 0.215307 0.197327 0.212797 0.205013 0.221624 0.236197 0.223725 0.221484 0.211865 0.209858 0.219769 0.216326 0.230476 0.223140 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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 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 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|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13242 0.85926 0.94896 0.91124 1.04412 1.18827 1.17836 0.24530 0.40483 0.37156 1.13253 0.85916 0.97506 0.85504 1.23686 1.08134 1.05967 0.41042 0.39591 0.24168 1.17431 0.81404 0.72452 0.60860 0.84930 0.87365 0.90600 0.07834 0.04714 0.08571 1.17432 0.81423 0.72555 0.62924 0.89869 0.86598 0.88597 0.15990 0.06853 0.14498 1.17429 0.81427 0.72381 0.61594 0.90129 0.87006 0.88374 0.14486 0.08109 0.14572 1.17425 0.81432 0.72476 0.70790 0.92580 0.88808 0.88965 0.22556 0.18604 0.18472 1.17470 0.81384 0.80760 0.27842 0.86409 0.73236 0.82191 0.05985 0.14569 0.06753 1.17451 0.81409 0.75083 0.53147 0.70382 0.89596 0.92192 0.03467 0.07098 0.05824 1.17426 0.81436 0.72459 0.68762 0.89866 0.89284 0.90836 0.19643 0.18344 0.21415 1.17423 0.81432 0.72668 0.68968 0.90596 0.93171 0.87948 0.18642 0.23193 0.14740 1.17424 0.81434 0.72724 0.68260 0.92578 0.86581 0.92553 0.21953 0.12944 0.22025 0.51213 0.25527 0.51111 0.27752 0.51307 0.29680 0.51501 0.27431 0.51353 0.28812 0.51044 0.27282 0.50865 0.25888 0.51066 0.26539 0.51301 0.25501 0.51071 0.27857 0.51071 0.28128 0.51117 0.27115 0.50805 0.28384 0.50936 0.25937 0.50866 0.26941 0.50794 0.28016 0.50883 0.23959 0.50824 0.27432 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 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284327 -0.247665 -0.161609 -0.367387 -0.355077 -0.721080 0.234008 0.043526 -0.694716 -0.687804 -0.684754 0.232600 0.211364 0.190128 0.210680 0.198354 0.216739 0.232471 0.223952 0.231975 0.210720 0.208007 0.217679 0.208117 0.231265 0.221925 0.211897 0.251573 0.217440 0.00000 -7.88584283e-02 -3.14154802e-01 -7.46449924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2004 -0.7985 -1.8973 2.0682 -61.6688 -67.7561 -75.6066 3.3765 1.6888 -2.9336 6.6750 0.5877 -7.2628 3.3765 1.6888 -2.9336 -23.9839 14.7631 -2.6802 -2.9713 3.1164 3.6656 1.7777 -3.7498 1.2150 1.3910 -1816.3797 -882.8577 -439.7626 35.0497 -22.6051 7.4536 38.1639 -8.7227 28.7062 -457.8900 -386.5469 -220.0044 3.9554 -1.9884 6.3559 0 -503.5589583 5.285E-9 2.681E-5 4.9627174,0.4369738,-5.3996912,2.5103252,1.2555924,-2.1810392 C01 [X(C9H18O2)] -0.0788584 -0.3141548 -0.7464499 @ -0.000001578 -0.000018392 -0.000044657 0.000019227 -0.000025855 -0.000031986 -0.000117847 0.000126418 0.000046132 0.000033294 -0.000065555 0.000018209 0.000008073 0.000003505 -0.000028711 0.000038500 -0.000035421 -0.000002832 0.000046284 0.000014399 0.000023528 0.000011350 0.000012291 0.000009528 -0.000007311 0.000010427 0.000008379 -0.000031208 -0.000008187 0.000019917 0.000006271 -0.000000268 0.000070830 0.000004802 -0.000002786 -0.000027027 0.000002671 0.000009670 -0.000002907 -0.000011127 -0.000005892 -0.000005874 0.000020233 0.000007086 0.000000332 -0.000009436 -0.000002063 -0.000002867 -0.000018431 -0.000007741 -0.000002040 -0.000002400 0.000013052 0.000010148 -0.000001686 -0.000007897 -0.000007564 0.000002628 -0.000013308 -0.000008816 0.000010745 0.000006724 0.000008058 -0.000009638 0.000001041 -0.000002024 0.000002934 0.000016622 -0.000015525 0.000015116 -0.000005927 -0.000003898 0.000003987 -0.000016637 0.000013977 -0.000005710 -0.000004094 0.000013039 0.000018009 -0.000013478 -0.000013965 -0.000016230 0.000011250 -0.000029781 -0.000011520 0.000001019 -0.000011604 140.0951 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000226896 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5995.inp" -scrdir="/scratch/" chk=000226896-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000226896 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 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 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 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 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 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| 0.000427 0.000088 0.089407 0.032174 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.616033e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.4335688013 146 336 146 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 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 0 0 140.0951 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332951 0.000000 2.415782 2.480675 0.000000 2.942363 3.562389 1.554008 0.000000 3.583600 3.723791 2.600514 1.545503 0.000000 2.970163 3.495150 1.551585 2.563920 3.962996 0.000000 1.398598 1.254703 1.528327 2.549267 3.085543 2.527703 0.000000 1.508619 2.787385 3.824625 4.351725 4.692802 4.361947 2.482368 0.000000 4.755132 5.222620 3.969979 2.568316 1.543663 5.129065 4.527122 5.788863 0.000000 2.415541 4.187111 4.775630 5.195562 5.766830 4.910545 3.680506 1.530195 6.684191 0.000000 2.475111 3.293746 4.498837 4.661957 4.508501 5.398507 3.194612 1.535401 5.401425 2.572149 0.000000 3.320293 2.553877 1.106717 2.181920 2.814838 2.182241 2.109007 4.585448 4.237059 5.686008 5.151131 0.000000 2.641425 3.975817 2.179689 1.107298 2.184010 2.795130 2.810866 4.000287 2.821302 4.576094 4.344275 3.089910 0.000000 3.937171 4.464865 2.167724 1.109386 2.178797 2.739164 3.487975 5.395275 2.780277 6.140829 5.765747 2.522173 1.781743 0.000000 3.103489 3.222860 2.858660 2.181655 1.108606 4.299003 2.748851 3.935060 2.178858 5.111154 3.522211 3.173636 2.523372 3.094640 0.000000 4.225135 3.741279 2.809090 2.181178 1.108815 4.233853 3.384506 5.307108 2.182799 6.519185 5.140264 2.568859 3.097073 2.546902 1.773587 0.000000 3.982370 4.412474 2.189875 2.800473 4.232188 1.105328 3.485700 5.421648 5.217766 5.932785 6.378729 2.525733 3.144217 2.514703 4.809695 4.406453 0.000000 2.698012 3.932712 2.196500 2.820365 4.282824 1.103862 2.812724 4.033324 5.291108 4.266683 5.154660 3.101902 2.598123 3.093282 4.514381 4.796468 1.793028 0.000000 3.332750 3.438110 2.210089 3.533317 4.797551 1.104930 2.770698 4.506582 6.084468 5.051508 5.696398 2.531919 3.813748 3.758099 5.014836 4.931896 1.788453 1.791019 0.000000 2.114728 2.438536 4.043460 4.885930 5.221170 4.536328 2.574989 1.106198 6.476118 2.192198 2.176160 4.614324 4.730833 5.901320 4.473567 5.645555 5.632353 4.384975 4.424016 0.000000 4.631218 5.565542 4.299545 2.829405 2.198171 5.295196 4.733095 5.586042 1.106484 6.270701 5.178061 4.808584 2.631291 3.127635 2.548490 3.109061 5.448055 5.224402 6.302336 6.418546 0.000000 5.459534 5.886722 4.276326 2.839893 2.199063 5.255606 5.137555 6.636214 1.106567 7.477766 6.398312 4.437832 3.201028 2.597424 3.106617 2.547137 5.108170 5.486060 6.248735 7.294437 1.785921 0.000000 5.445698 5.667946 4.794354 3.532527 2.202123 6.079330 5.168120 6.301579 1.105412 7.290136 5.671659 4.932307 3.830186 3.802937 2.520860 2.532158 6.212072 6.288647 6.973681 6.950925 1.787355 1.787019 0.000000 3.395977 4.857598 5.780534 6.222778 6.665999 5.958324 4.563929 2.171695 7.559461 1.105228 2.845508 6.631281 5.621669 7.200422 5.907162 7.393001 7.000496 5.343252 6.012505 2.553348 7.127982 8.414603 8.073230 0.000000 2.648391 4.366916 4.731863 5.345250 6.164770 4.528373 3.796345 2.181912 7.161395 1.103475 3.523733 5.644262 4.753722 6.181716 5.655048 6.866802 5.534249 3.820506 4.524962 2.525800 6.789469 7.843451 7.875144 1.792060 0.000000 2.669407 4.774044 4.932858 5.031664 5.598812 5.072580 4.058929 2.180810 6.291177 1.104338 2.823471 5.937458 4.228729 5.927960 5.003667 6.485587 5.993991 4.297966 5.423558 3.108133 5.719928 7.068665 6.922555 1.792119 1.790975 0.000000 3.441103 4.089034 5.548210 5.767447 5.569095 6.383987 4.171041 2.176728 6.404853 2.840770 1.105679 6.165522 5.425241 6.870955 4.544846 6.163837 7.398478 6.102694 6.587877 2.545416 6.145523 7.431457 6.585637 2.667613 3.850568 3.189875 0.000000 2.746458 2.782415 4.258186 4.452095 4.034628 5.394997 2.964493 2.184302 5.027041 3.521251 1.102993 4.703739 4.388372 5.553900 2.980227 4.482079 6.328123 5.371116 5.678554 2.489706 5.015985 6.035842 5.170992 3.846289 4.350837 3.829764 1.788201 0.000000 2.717945 3.988525 4.649602 4.455274 4.248189 5.547284 3.605827 2.183740 4.862698 2.827340 1.104732 5.405817 3.961363 5.519113 3.309878 5.052809 6.435490 5.190222 6.033212 3.095906 4.456408 5.877513 5.137924 3.205520 3.828142 2.629314 1.792034 1.798768 0.000000 C9H18O2 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 0 0 140.0951 AuxInfo=1/0/N:9,10,11,6,5,4,8,3,7,2,1/E:(2,3)/CRV:9.3,10.1/rA:29OO1CCCCC3CCCCHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s2s3;s1;s5;s8;s8;s3;s4;s4;s5;s5;s6;s6;s6;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2515964 0.6615771 0.5495414 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= 5253 NPrTT= 25936 LenC2= 5018 LenP2D= 16954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 3.12D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -503.216730863608 -503.335824493883 -0.119093630274 -503.417509339015 -0.081684845132 -502.720896099205 0.696613239810 -503.491418644720 -0.770522545515 -503.551524536607 -0.060105891888 -503.558386548335 -0.006862011727 -503.558759047771 -0.000372499437 -503.558787356450 -0.000028308679 -503.558944306434 -0.000156949984 -503.558943892339 0.000000414095 -503.558944504347 -0.000000612008 -503.558944536432 -0.000000032084 -503.558944550357 -0.000000013926 -503.558944551398 -0.000000001041 -503.558944551439 -0.000000000041 -503.558944551448 -0.000000000009 -503.558944551 17 5.009540327586e+02 -2.496396324815e+03 8.304497787033e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255290. IVT= 84556 IEndB= 84556 NGot= 402653184 MDV= 344986083 LenX= 344986083 LenY= 344964326 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= 10731 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 402652744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59179166. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 4.99D-15 1.11D-09 XBig12= 1.12D+02 5.26D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 4.99D-15 1.11D-09 XBig12= 6.67D+01 2.98D+00. 87 vectors produced by pass 2 Test12= 4.99D-15 1.11D-09 XBig12= 6.98D-02 2.40D-02. 87 vectors produced by pass 3 Test12= 4.99D-15 1.11D-09 XBig12= 9.54D-06 2.81D-04. 35 vectors produced by pass 4 Test12= 4.99D-15 1.11D-09 XBig12= 4.42D-10 1.86D-06. 3 vectors produced by pass 5 Test12= 4.99D-15 1.11D-09 XBig12= 1.33D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 386 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.917 3.726 102.807 1.176 -0.560 95.371 160.704 10.317 146.521 -0.097 4.195 179.857 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1046.300S Mon Jan 8 16:59:44 2018 -18.79415 -18.75069 -10.01675 -9.95990 -9.91393 -9.89248 -9.89171 -9.88919 -9.88915 -9.88813 -9.88034 -0.99497 -0.91827 -0.74216 -0.71423 -0.68311 -0.62734 -0.60994 -0.58347 -0.53950 -0.52161 -0.48941 -0.43605 -0.41332 -0.40914 -0.40294 -0.38464 -0.38083 -0.37498 -0.35308 -0.34778 -0.34683 -0.34426 -0.33100 -0.32718 -0.31565 -0.31285 -0.30027 -0.29146 -0.28221 -0.27743 -0.27614 -0.24749 -0.21453 -0.03834 0.05568 0.07915 0.08614 0.10393 0.11054 0.11338 0.11672 0.13070 0.13756 0.14187 0.14411 0.15003 0.15614 0.16488 0.16952 0.17547 0.17767 0.18110 0.18561 0.19130 0.19467 0.20538 0.21315 0.21414 0.22344 0.23984 0.25175 0.25672 0.26524 0.27038 0.27173 0.27982 0.28931 0.29229 0.31612 0.32516 0.32661 0.33791 0.35668 0.36380 0.36604 0.38689 0.39422 0.42317 0.42665 0.42797 0.45431 0.46365 0.47332 0.49975 0.50762 0.52899 0.54766 0.59108 0.62361 0.68957 0.71802 0.77311 0.81074 0.84234 0.85078 0.85970 0.88593 0.91802 0.93121 0.96014 0.98822 1.00243 1.01239 1.03035 1.04693 1.05917 1.06971 1.08471 1.08618 1.09658 1.10959 1.11750 1.12468 1.14462 1.16629 1.20321 1.22587 1.24274 1.26398 1.27591 1.37987 1.44439 1.70156 1.76289 22.40846 22.48297 22.54684 22.60383 22.62426 22.62832 22.63377 22.67077 22.67881 41.53038 41.55981 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 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.284362 -0.247668 -0.161881 -0.367231 -0.355072 -0.720828 0.234161 0.043604 -0.694828 -0.687875 -0.684734 0.232603 0.211355 0.190116 0.210675 0.198322 0.216699 0.232422 0.223899 0.231938 0.210735 0.208037 0.217706 0.208129 0.231258 0.221935 0.211878 0.251578 0.217430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.284362 -0.247668 0.070722 0.034240 0.053925 -0.047809 0.234161 0.275542 -0.058350 -0.026553 -0.003848 0.00000 -9.49740532e-02 -1.98909219e-01 -7.83253450e-01 1.13917474e+02 3.72560029e+00 1.02807011e+02 1.17605595e+00 -5.59684891e-01 9.53712802e+01 -14.6745 -7.8859 0.0003 0.0004 0.0006 3.3653 21.2360 48.7304 69.0148 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 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|A|A|A|A|A|A 20.6271 48.6408 69.0136 79.4033 103.7262 138.6110 154.5031 191.7218 210.2217 218.6716 229.1866 242.8637 255.9833 324.6461 354.6314 382.7622 410.7349 449.7131 525.0649 572.5996 712.5401 743.9032 773.3528 821.9478 868.5324 879.5636 906.0850 925.9638 939.6072 944.0877 994.3323 1022.5895 1054.4148 1069.5962 1102.2056 1113.7592 1153.4205 1157.6276 1181.2064 1203.8337 1240.2614 1275.8729 1292.3531 1310.8482 1321.2159 1322.5047 1337.1298 1350.6797 1379.7954 1384.6844 1388.9409 1395.3475 1456.3103 1457.5450 1464.9365 1470.8144 1471.9876 1472.5270 1478.5644 1480.9637 1485.7164 1487.4536 1624.1142 2967.6547 2972.3637 2976.8474 2983.4931 2987.2298 2991.0676 3010.1775 3018.1353 3024.2675 3047.1295 3069.2921 3073.1463 3078.5934 3081.9810 3091.1555 3093.5969 3096.4870 3102.2899 3.2904 3.0956 4.9242 1.8196 2.8298 3.0076 2.3906 1.0332 1.1648 2.3467 1.3145 1.1166 2.1845 2.7197 2.7365 3.5378 3.3794 2.7319 3.4038 2.8349 3.7028 1.2925 3.8676 3.0938 1.3835 1.7408 2.3258 1.2256 1.7467 1.6063 1.6151 1.7023 2.1622 2.9369 1.6774 2.2852 2.2560 2.0941 2.0097 2.3912 1.4752 1.2712 1.1374 1.3673 1.4326 1.3184 1.3501 1.5168 1.2583 1.2124 1.2128 1.2327 1.0542 1.0722 1.0486 1.0623 1.0503 1.0536 1.0429 1.0561 1.0659 1.0516 10.1312 1.0578 1.0382 1.0598 1.0354 1.0355 1.0359 1.0949 1.0898 1.0864 1.1009 1.1010 1.0993 1.1000 1.0994 1.0988 1.1003 1.1005 1.1005 0.0008 0.0043 0.0138 0.0068 0.0179 0.0340 0.0336 0.0224 0.0303 0.0661 0.0407 0.0388 0.0843 0.1689 0.2028 0.3054 0.3359 0.3255 0.5529 0.5476 1.1076 0.4214 1.3628 1.2315 0.6149 0.7935 1.1250 0.6191 0.9086 0.8435 0.9408 1.0488 1.4163 1.9796 1.2006 1.6701 1.7683 1.6534 1.6521 2.0417 1.3370 1.2192 1.1193 1.3843 1.4734 1.3586 1.4222 1.6303 1.4114 1.3696 1.3785 1.4141 1.3173 1.3421 1.3258 1.3539 1.3409 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