Gaussian 09 GINC-KIMIK2031 CBGUSER 000187086 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26218.inp" -scrdir="/scratch/" chk=000187086.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 000187086 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 3 15 4 24 4 6 16 7 17 6 7 8 9 10 11 12 13 18 14 19 13 20 14 21 22 23 25 26 27 1.4377 1.4455 1.418 0.996 1.5915 1.5147 1.105 1.5194 1.1083 1.4319 1.4308 1.4004 1.3669 1.3664 1.4329 1.4329 1.4345 1.0871 1.4347 1.0877 1.3768 1.0881 1.3769 1.088 1.0902 1.0902 1.0962 1.0927 1.0968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 6 2 2 2 3 3 7 6 6 7 3 3 5 4 4 5 5 5 11 6 6 13 7 7 14 8 8 13 8 8 14 9 9 11 10 10 12 1 1 1 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 24 4 6 16 6 16 16 3 7 17 7 17 17 7 8 8 5 9 9 5 10 10 11 12 12 13 18 18 14 19 19 13 20 20 14 21 21 11 22 22 12 23 23 25 26 27 26 27 27 114.0134 109.5053 108.6308 106.1791 111.1477 105.5498 111.9974 112.9824 110.3229 112.2686 103.8807 104.962 112.7626 112.8271 113.196 123.3361 123.4644 108.0383 132.7018 119.2598 108.2443 132.6081 119.1474 116.2963 116.2507 127.4513 118.3545 122.1504 119.4919 118.4377 122.0532 119.5075 120.2659 118.801 120.9326 120.2379 118.8151 120.9467 122.484 117.5179 119.9977 122.4598 117.5429 119.9972 110.2581 110.4448 102.2791 111.7413 110.9337 110.8053 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 3 3 3 24 24 24 1 1 1 6 6 6 16 16 16 1 1 4 4 16 16 2 2 3 3 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 12 12 5 5 11 11 6 6 18 18 7 7 19 19 8 8 20 20 8 8 21 21 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 3 3 3 15 15 15 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 4 6 16 25 26 27 3 7 17 2 7 17 2 7 17 2 7 17 5 9 5 9 5 9 5 10 5 10 5 10 3 9 3 9 4 10 4 10 11 12 11 12 13 18 13 18 14 19 14 19 13 20 13 20 14 21 14 21 11 22 11 22 12 23 12 23 9 22 9 22 10 23 10 23 -86.6339 160.2634 37.0241 61.1681 -62.8167 179.2084 -44.7686 71.9217 -165.8686 7.2516 -113.8972 122.8993 120.7693 -0.3794 -123.5829 -115.897 122.9543 -0.2492 116.0609 -63.9489 0.8461 -179.1637 -121.8601 58.1301 -120.0805 59.754 -0.2191 179.6155 122.943 -57.2224 -1.0593 178.949 179.6086 -0.3831 0.8047 -179.0559 -179.8642 0.2752 -0.1475 179.4176 -179.4116 0.1535 -179.3628 1.2863 0.6264 -178.7245 179.7088 -0.7654 -0.4711 179.0547 0.4113 -179.8515 -179.0973 0.6398 -0.3706 179.8451 179.1383 -0.6461 -0.3725 179.8476 178.9961 -0.7838 0.2599 -179.8686 -179.2783 0.5932 -0.1664 179.6082 -179.8979 -0.1232 0.1779 -179.6905 179.9577 0.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 6555 NPrTT= 33762 LenC2= 6172 LenP2D= 21318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.09D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00947 0.01055 0.01295 0.01383 0.01554 0.01759 0.01822 0.01897 0.01938 0.01961 0.02040 0.02052 0.02086 0.02137 0.02187 0.02267 0.02289 0.04348 0.04740 0.06099 0.06288 0.07048 0.08336 0.10153 0.10639 0.11878 0.13154 0.14953 0.15998 0.15999 0.16000 0.16000 0.16000 0.16015 0.16166 0.16817 0.18244 0.21727 0.22072 0.22250 0.23228 0.23459 0.24536 0.24898 0.26713 0.27251 0.28966 0.31087 0.32768 0.33093 0.33708 0.34093 0.34287 0.34406 0.34789 0.34821 0.35038 0.35070 0.35118 0.35203 0.35284 0.37803 0.38288 0.38586 0.39066 0.40337 0.40391 0.43298 0.46335 0.47622 0.48177 0.48327 0.49821 0.50526 RFO step: Lambda=-2.12886659D-07. 1 2 3 0.00193131 0.00000274 0.00000000 0.00000252 0.00000081 0.00000081 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 R29 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 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 2.79304 2.78731 2.76724 1.88437 3.03742 2.87432 2.09551 2.89080 2.08589 2.69083 2.68907 2.69934 2.63438 2.63402 2.71294 2.71354 2.71796 2.06950 2.71891 2.06924 2.65371 2.07215 2.65375 2.07202 2.07130 2.07153 2.09125 2.09489 2.08148 1.97007 1.84732 1.92396 1.90607 1.90087 1.82774 1.93902 1.96526 1.94453 1.99235 1.82518 1.81829 1.93957 1.94728 1.96894 2.15678 2.15744 1.90336 2.29952 2.08000 1.90285 2.30019 2.08000 2.02969 2.02983 2.22366 2.06866 2.12183 2.09261 2.06836 2.11796 2.09683 2.09753 2.09105 2.09459 2.09651 2.09140 2.09526 2.13365 2.07009 2.07942 2.13415 2.06977 2.07926 1.94241 1.93058 1.84375 1.91681 1.91821 1.91077 -1.60390 2.68028 0.52764 1.05382 -1.08207 3.13505 -0.65654 1.39703 -2.75330 0.18582 -1.97023 2.21372 2.23396 0.07791 -2.02133 -1.92303 2.20410 0.10487 1.99926 -1.11435 -0.06109 3.10848 -2.17000 0.99957 -2.19471 0.96582 -0.07003 3.09051 2.02402 -1.09864 0.01889 3.13657 -3.11634 0.00134 0.03519 -3.12257 -3.11277 0.01265 -0.00875 3.12776 3.13988 -0.00679 3.11908 -0.00808 0.00778 -3.11938 3.11364 -0.03757 -0.00745 3.12453 0.00693 -3.13952 -3.12893 0.00781 -0.00385 3.14099 3.13200 -0.00634 -0.00957 3.13833 3.11783 -0.01745 -0.00294 -3.14118 -3.13504 0.00990 0.00194 3.13719 -3.13480 0.00046 0.00877 -3.13619 -3.13608 0.00214 0.00001 -0.00011 -0.00017 -0.00007 0.00003 -0.00006 0.00002 0.00004 -0.00001 -0.00003 -0.00006 0.00002 0.00004 0.00004 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00012 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00003 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00003 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00039 -0.00016 -0.00048 0.00001 0.00023 -0.00005 -0.00005 0.00020 -0.00003 0.00004 -0.00002 -0.00016 0.00000 0.00001 0.00006 0.00009 0.00013 0.00004 0.00014 0.00004 -0.00003 0.00003 -0.00005 0.00003 0.00000 0.00001 0.00008 0.00004 0.00007 -0.00004 -0.00003 -0.00015 -0.00005 -0.00001 0.00008 0.00006 0.00006 0.00011 0.00018 0.00031 -0.00018 -0.00021 -0.00023 0.00003 -0.00002 -0.00001 -0.00003 0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00010 0.00011 -0.00021 0.00002 0.00024 -0.00026 0.00005 0.00021 -0.00026 -0.00005 -0.00019 0.00023 -0.00007 -0.00018 0.00024 -0.00004 -0.00022 0.00026 -0.00005 -0.00022 0.00027 0.00012 0.00002 0.00008 -0.00004 -0.00021 0.00003 -0.00128 -0.00126 -0.00130 -0.00103 -0.00107 -0.00117 0.00084 0.00082 0.00085 0.00097 0.00080 0.00129 0.00088 0.00071 0.00120 0.00104 0.00087 0.00136 -0.00090 -0.00082 -0.00074 -0.00066 -0.00090 -0.00082 -0.00059 -0.00036 -0.00046 -0.00023 -0.00094 -0.00071 0.00049 0.00042 0.00021 0.00014 0.00001 -0.00018 0.00029 0.00009 -0.00003 0.00005 -0.00033 -0.00025 -0.00025 -0.00016 -0.00017 -0.00007 -0.00011 0.00003 0.00013 0.00028 -0.00006 -0.00009 -0.00015 -0.00019 0.00018 0.00022 0.00028 0.00031 0.00009 0.00008 0.00000 -0.00001 -0.00020 -0.00011 -0.00035 -0.00027 0.00003 0.00004 0.00007 0.00007 0.00003 -0.00005 0.00000 -0.00009 0.00006 -0.00014 -0.00030 -0.00008 0.00001 -0.00019 0.00006 0.00008 0.00004 -0.00006 -0.00013 0.00011 0.00006 0.00004 -0.00003 -0.00006 -0.00002 -0.00003 -0.00002 -0.00004 0.00005 -0.00001 0.00008 -0.00001 0.00001 0.00000 0.00003 0.00008 -0.00005 -0.00042 -0.00003 -0.00034 0.00013 -0.00019 -0.00003 0.00010 0.00033 0.00000 0.00046 0.00005 -0.00006 -0.00023 -0.00023 0.00002 0.00000 -0.00002 0.00003 0.00001 -0.00005 -0.00007 0.00003 0.00004 0.00004 0.00002 -0.00006 0.00005 -0.00004 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00007 -0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00019 0.00022 -0.00004 -0.00018 -0.00006 -0.00013 -0.00064 -0.00048 -0.00085 -0.00071 -0.00077 -0.00070 -0.00044 -0.00021 -0.00019 0.00180 0.00128 0.00171 0.00177 0.00125 0.00168 0.00220 0.00168 0.00211 -0.00105 -0.00083 -0.00070 -0.00048 -0.00098 -0.00076 -0.00162 -0.00105 -0.00141 -0.00083 -0.00184 -0.00127 -0.00019 -0.00038 0.00017 -0.00001 0.00106 0.00057 0.00070 0.00020 -0.00032 -0.00030 0.00008 0.00010 0.00019 -0.00031 0.00042 -0.00007 -0.00098 -0.00056 -0.00036 0.00006 0.00023 0.00017 0.00021 0.00015 -0.00024 -0.00014 -0.00022 -0.00012 -0.00052 -0.00032 -0.00003 0.00017 0.00022 0.00023 -0.00019 -0.00018 0.00018 -0.00002 0.00024 0.00004 0.00009 0.00008 -0.00001 -0.00003 0.00045 -0.00030 -0.00078 -0.00008 0.00023 -0.00025 0.00000 0.00028 0.00001 -0.00002 -0.00015 -0.00004 0.00006 0.00005 0.00004 0.00002 0.00011 0.00001 0.00012 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00011 0.00012 0.00002 -0.00046 -0.00005 -0.00049 0.00008 -0.00020 0.00004 0.00016 0.00039 0.00011 0.00064 0.00035 -0.00024 -0.00045 -0.00045 0.00006 -0.00002 -0.00003 -0.00001 0.00006 -0.00006 -0.00003 0.00002 0.00000 0.00014 0.00014 -0.00027 0.00007 0.00020 -0.00026 0.00003 0.00021 -0.00023 -0.00009 -0.00011 0.00020 -0.00010 -0.00014 0.00024 -0.00004 -0.00019 0.00023 -0.00004 -0.00020 0.00024 0.00031 0.00024 0.00003 -0.00021 -0.00027 -0.00010 -0.00192 -0.00174 -0.00216 -0.00174 -0.00185 -0.00187 0.00040 0.00060 0.00066 0.00277 0.00208 0.00300 0.00265 0.00196 0.00288 0.00324 0.00255 0.00347 -0.00195 -0.00165 -0.00144 -0.00115 -0.00188 -0.00159 -0.00221 -0.00140 -0.00187 -0.00106 -0.00278 -0.00197 0.00029 0.00004 0.00038 0.00013 0.00107 0.00039 0.00099 0.00030 -0.00035 -0.00025 -0.00025 -0.00015 -0.00006 -0.00046 0.00026 -0.00014 -0.00110 -0.00053 -0.00022 0.00034 0.00017 0.00008 0.00006 -0.00004 -0.00006 0.00008 0.00005 0.00019 -0.00043 -0.00024 -0.00004 0.00015 0.00002 0.00012 -0.00054 -0.00044 0.00021 0.00002 0.00030 0.00011 0.00013 0.00003 -0.00001 -0.00012 2.79349 2.78701 2.76647 1.88430 3.03765 2.87407 2.09551 2.89108 2.08590 2.69081 2.68892 2.69929 2.63444 2.63407 2.71297 2.71357 2.71807 2.06951 2.71903 2.06924 2.65373 2.07216 2.65378 2.07204 2.07132 2.07154 2.09135 2.09500 2.08150 1.96961 1.84726 1.92347 1.90615 1.90067 1.82778 1.93918 1.96565 1.94464 1.99299 1.82553 1.81804 1.93913 1.94683 1.96900 2.15676 2.15741 1.90335 2.29958 2.07994 1.90282 2.30020 2.08001 2.02983 2.02996 2.22339 2.06873 2.12202 2.09235 2.06839 2.11817 2.09659 2.09744 2.09094 2.09479 2.09642 2.09126 2.09550 2.13362 2.06990 2.07965 2.13411 2.06957 2.07950 1.94271 1.93082 1.84378 1.91660 1.91794 1.91067 -1.60582 2.67854 0.52548 1.05208 -1.08391 3.13318 -0.65614 1.39763 -2.75264 0.18860 -1.96815 2.21672 2.23662 0.07987 -2.01845 -1.91979 2.20665 0.10833 1.99731 -1.11600 -0.06254 3.10733 -2.17189 0.99799 -2.19692 0.96442 -0.07189 3.08945 2.02124 -1.10061 0.01918 3.13662 -3.11596 0.00148 0.03627 -3.12218 -3.11178 0.01295 -0.00910 3.12751 3.13963 -0.00694 3.11902 -0.00854 0.00804 -3.11952 3.11254 -0.03810 -0.00767 3.12488 0.00710 -3.13944 -3.12887 0.00778 -0.00392 3.14107 3.13205 -0.00615 -0.01000 3.13808 3.11780 -0.01730 -0.00292 -3.14106 -3.13558 0.00946 0.00214 3.13721 -3.13449 0.00057 0.00889 -3.13617 -3.13610 0.00203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000026 0.009083 0.001932 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.050147e-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 R29 1 1 2 2 3 3 3 4 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 3 15 4 24 4 6 16 7 17 6 7 8 9 10 11 12 13 18 14 19 13 20 14 21 22 23 25 26 27 1.478 1.475 1.4644 0.9972 1.6073 1.521 1.1089 1.5297 1.1038 1.4239 1.423 1.4284 1.3941 1.3939 1.4356 1.4359 1.4383 1.0951 1.4388 1.095 1.4043 1.0965 1.4043 1.0965 1.0961 1.0962 1.1066 1.1086 1.1015 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 4 1 1 1 4 4 6 2 2 2 3 3 7 6 6 7 3 3 5 4 4 5 5 5 11 6 6 13 7 7 14 8 8 13 8 8 14 9 9 11 10 10 12 1 1 1 25 25 26 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 15 24 4 6 16 6 16 16 3 7 17 7 17 17 7 8 8 5 9 9 5 10 10 11 12 12 13 18 18 14 19 19 13 20 20 14 21 21 11 22 22 12 23 23 25 26 27 26 27 27 112.8767 105.8435 110.2347 109.2095 108.9116 104.7217 111.0977 112.6011 111.4132 114.1532 104.5752 104.1801 111.1293 111.5711 112.8122 123.5744 123.6123 109.0543 131.7526 119.175 109.0252 131.7911 119.1754 116.2927 116.3005 127.406 118.5253 121.5716 119.898 118.5084 121.35 120.1394 120.1798 119.8083 120.0113 120.1214 119.8285 120.0498 122.2493 118.6076 119.1421 122.2777 118.589 119.133 111.2917 110.6138 105.6392 109.8253 109.9053 109.4793 -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 = 0.0001|-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 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 15 15 15 3 3 3 24 24 24 1 1 1 6 6 6 16 16 16 1 1 4 4 16 16 2 2 3 3 17 17 7 7 8 8 6 6 8 8 6 6 7 7 3 3 5 5 4 4 5 5 5 5 12 12 5 5 11 11 6 6 18 18 7 7 19 19 8 8 20 20 8 8 21 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 3 3 3 15 15 15 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 4 6 16 25 26 27 3 7 17 2 7 17 2 7 17 2 7 17 5 9 5 9 5 9 5 10 5 10 5 10 3 9 3 9 4 10 4 10 11 12 11 12 13 18 13 18 14 19 14 19 13 20 13 20 14 21 14 21 11 22 11 22 12 23 12 23 9 22 9 22 10 23 10 -91.8968 153.5686 30.2314 60.3794 -61.9978 179.625 -37.6169 80.0441 -157.7523 10.6469 -112.886 126.8366 127.9967 4.4638 -115.8136 -110.1813 126.2858 6.0084 114.5494 -63.8474 -3.5005 178.1028 -124.332 57.2712 -125.7478 55.3373 -4.0122 177.0729 115.9675 -62.9473 1.0822 179.7124 -178.5532 0.077 2.0165 -178.9101 -178.3483 0.7251 -0.5015 179.2072 179.9021 -0.3892 178.7101 -0.4628 0.4458 -178.7272 178.3983 -2.1525 -0.4267 179.0225 0.3969 -179.881 -179.2743 0.4477 -0.2208 179.9655 179.4504 -0.3633 -0.5485 179.8128 178.6386 -1.0 -0.1684 -179.9765 -179.6245 0.5674 0.1109 179.7476 -179.6106 0.0261 0.5023 -179.6906 -179.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 188.13789999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.549176 0.000000 1.437745 2.472071 0.000000 2.462081 1.418024 1.591466 0.000000 3.312958 3.410224 2.384923 2.391016 0.000000 2.361180 3.476123 1.514732 2.473791 1.431865 0.000000 3.405819 2.439727 2.467774 1.519394 1.430805 2.389838 0.000000 4.558837 4.674266 3.734276 3.740851 1.400384 2.493026 2.493594 0.000000 3.126690 4.758564 2.640261 3.829759 2.414901 1.366860 3.658121 2.869624 0.000000 4.682398 3.208550 3.823646 2.643188 2.412177 3.657066 1.366375 2.868624 4.816371 0.000000 4.991246 5.718373 4.310826 4.767625 2.406732 2.823462 3.757340 1.432941 2.464772 4.295041 0.000000 5.603380 5.110254 4.761320 4.317170 2.406107 3.757049 2.824616 1.432907 4.296057 2.464656 2.569762 0.000000 4.414318 5.735524 3.886076 4.784803 2.748083 2.405976 4.174028 2.436742 1.434546 5.049074 1.376825 3.795059 0.000000 5.635948 4.518940 4.778681 3.890848 2.746501 4.173648 2.406712 2.436429 5.049945 1.434671 3.794881 1.376893 4.866619 0.000000 1.445470 2.962736 2.418255 3.194839 4.628714 3.669942 4.479374 5.938561 4.380474 5.700375 6.396421 6.929500 5.746714 6.817030 0.000000 2.105781 3.201108 1.104954 2.251894 3.171822 2.195981 3.254073 4.457116 3.036399 4.565032 4.914662 5.510133 4.348220 5.536725 2.551753 0.000000 3.249884 1.998323 2.264095 1.108341 3.185431 3.272799 2.200818 4.470987 4.586057 3.033913 5.527064 4.924018 5.556434 4.350924 3.631707 2.434181 0.000000 3.182476 5.253964 2.978944 4.420843 3.421041 2.152089 4.540990 3.955890 1.087087 5.779351 3.432399 5.382957 2.185211 6.110242 4.210426 3.128351 5.113134 0.000000 5.196957 3.233793 4.415324 2.978712 3.418642 4.540086 2.151133 3.955522 5.779537 1.087652 5.382578 3.433024 6.109824 2.185955 6.017609 5.090507 3.115219 6.689602 0.000000 6.051405 6.705810 5.396799 5.782684 3.394584 3.911493 4.655891 2.177059 3.452519 4.975544 1.088093 2.834488 2.149358 4.194483 7.466002 5.987896 6.519970 4.328344 6.047488 0.000000 6.583895 6.175437 5.776265 5.403114 3.394146 4.655468 3.912575 2.177123 4.976419 3.452518 2.834688 1.088020 4.194684 2.149506 7.944225 6.503428 5.997580 6.047603 4.329195 2.666014 0.000000 5.187308 6.739640 4.787416 5.815703 3.838132 3.376742 5.262947 3.428039 2.166014 6.125505 2.141282 4.701510 1.090199 5.862198 6.451014 5.145511 6.572872 2.473540 7.191896 2.481223 4.932768 0.000000 6.641439 5.286571 5.809727 4.791362 3.836564 5.262591 3.377321 3.427836 6.126427 2.166423 4.701522 2.141355 5.862318 1.090220 7.775202 6.552175 5.144805 7.192331 2.474613 4.932789 2.481486 6.817364 0.000000 2.155791 0.996025 2.534660 1.986463 3.386821 3.337091 2.729684 4.570816 4.480148 3.557408 5.482674 5.109250 5.430640 4.690255 2.762928 3.441466 2.839831 4.933938 3.749124 6.454759 6.128669 6.381759 5.498431 0.000000 2.094810 2.436538 2.699694 2.921331 4.836120 4.128455 4.355436 6.206744 5.071666 5.441983 6.875279 7.025100 6.397507 6.698155 1.096171 2.815901 3.137665 5.058862 5.567784 7.949407 8.084133 7.202644 7.575862 2.520362 0.000000 2.094457 3.823339 2.713557 3.754029 5.055516 3.916067 5.048035 6.347325 4.435608 6.335149 6.666108 7.440393 5.863228 7.419894 1.092682 2.406828 4.012626 4.063403 6.702528 7.738208 8.438654 6.468653 8.414773 3.752282 1.811875 0.000000 1.991685 3.543337 3.288336 4.032249 5.279671 4.329422 5.195726 6.504108 4.884120 6.364093 6.878725 7.496755 6.187630 7.423460 1.096841 3.566252 4.587822 4.632372 6.677752 7.910196 8.472798 6.810694 8.363723 3.087587 1.806599 1.802334 0.000000 0.9759785 0.5791684 0.3795017 -9.91263 -9.90869 -9.90648 -9.90577 -9.90528 -9.90486 -9.90471 -9.90419 -9.90406 -9.90304 -0.96489 -0.92896 -0.81208 -0.75338 -0.74043 -0.67775 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85940 0.94335 0.89781 0.97161 1.33230 1.12631 0.15759 0.49354 0.35971 1.13228 0.85953 0.94213 0.89570 1.25092 1.20104 1.01322 0.46730 0.43989 0.22091 1.17441 0.81390 0.73874 0.61795 0.84823 0.88841 0.82944 0.04732 0.18234 0.13934 1.17439 0.81396 0.73824 0.59924 0.85072 0.86584 0.85241 0.09278 0.13181 0.14570 1.17430 0.81358 0.75273 0.49921 0.93307 0.92538 0.77593 -0.01904 0.14276 0.24045 1.17433 0.81372 0.75927 0.35510 0.89376 0.94212 0.77716 -0.20072 -0.13040 0.18742 1.17435 0.81371 0.76030 0.35969 0.90585 0.93300 0.77267 -0.11661 -0.12645 0.19020 1.17431 0.81380 0.75825 0.40006 0.92316 0.92827 0.77899 -0.30295 -0.14421 0.17641 1.17433 0.81402 0.74996 0.56707 0.91782 0.94733 0.77090 0.16464 0.12292 0.22605 1.17433 0.81402 0.74955 0.56676 0.90933 0.95725 0.76992 0.07345 0.19428 0.22792 1.17435 0.81401 0.75274 0.53886 0.94122 0.91529 0.77196 0.20775 0.07734 0.24582 1.17435 0.81401 0.75261 0.53610 0.93399 0.92207 0.77297 0.18633 0.09989 0.24599 1.17439 0.81413 0.75607 0.50272 0.90798 0.94606 0.76311 -0.02925 0.14383 0.23760 1.17439 0.81413 0.75614 0.50620 0.91336 0.94125 0.76177 0.04497 0.06443 0.23815 1.17433 0.81427 0.75232 0.66280 0.70963 0.97764 0.96600 0.05993 0.19598 0.21303 0.51702 0.26151 0.51609 0.24829 0.51882 0.22571 0.51806 0.22273 0.51901 0.23897 0.51905 0.23905 0.51881 0.25651 0.51879 0.25535 0.47474 0.16487 0.51356 0.23986 0.51967 0.27374 0.51656 0.25138 0.0983 1.1410 0.8782 1.4432 -75.2955 -84.2231 -88.1673 4.3275 4.0327 0.1032 7.2665 -1.6612 -5.6053 4.3275 4.0327 0.1032 -7.0811 38.1019 -9.9679 -29.0602 20.2640 -9.4833 11.8226 1.6756 -0.2446 3.0585 -2058.6054 -1293.2646 -173.6550 39.3950 -5.2931 43.3497 -2.1554 -28.9617 16.2665 -617.4510 -411.7724 -278.4271 8.6210 10.4384 -13.7333 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665499 0.000000 1.478015 2.539000 0.000000 2.532070 1.464363 1.607333 0.000000 3.381151 3.523913 2.399002 2.405047 0.000000 2.444872 3.589589 1.521024 2.477822 1.423926 0.000000 3.455299 2.513500 2.475543 1.529746 1.422994 2.371428 0.000000 4.648814 4.819654 3.775014 3.781935 1.428427 2.513488 2.513113 0.000000 3.219951 4.909936 2.660996 3.859675 2.430283 1.394054 3.666792 2.893573 0.000000 4.744804 3.261308 3.857380 2.669254 2.429315 3.666717 1.393862 2.893385 4.850258 0.000000 5.088452 5.881117 4.350884 4.808785 2.432725 2.853604 3.774382 1.435625 2.489210 4.322291 0.000000 5.685028 5.236896 4.803878 4.359919 2.433100 3.775361 2.854235 1.435944 4.322821 2.490007 2.574390 0.000000 4.506125 5.902841 3.914470 4.823257 2.775126 2.434552 4.193063 2.461707 1.438282 5.090043 1.404284 3.824547 0.000000 5.707037 4.600095 4.819444 3.923319 2.774364 4.193195 2.434607 2.461280 5.089933 1.438783 3.823987 1.404302 4.914944 0.000000 1.474983 3.149865 2.460710 3.324927 4.717536 3.730638 4.591026 6.047891 4.419666 5.842113 6.484603 7.055744 5.798460 6.955320 0.000000 2.115794 3.218584 1.108896 2.257505 3.198698 2.199903 3.279701 4.513312 3.040875 4.623035 4.962707 5.575991 4.369820 5.604769 2.509156 0.000000 3.320806 2.043593 2.254109 1.103808 3.135290 3.203710 2.190918 4.441925 4.529171 3.060798 5.482504 4.916659 5.502048 4.360732 3.777495 2.406821 0.000000 3.260774 5.392966 2.987127 4.443141 3.437978 2.177459 4.548192 3.988133 1.095133 5.814581 3.469620 5.417698 2.199595 6.154900 4.205404 3.105937 5.050874 0.000000 5.239975 3.225517 4.438652 2.990312 3.435471 4.545565 2.174853 3.988021 5.812617 1.094993 5.417180 3.471951 6.154096 2.202543 6.155810 5.137996 3.164543 6.721049 0.000000 6.153018 6.884244 5.446309 5.838650 3.436913 3.949870 4.692955 2.197383 3.477173 5.023123 1.096536 2.859268 2.171354 4.245971 7.560224 6.046137 6.490371 4.364343 6.105026 0.000000 6.679793 6.312909 5.833226 5.455216 3.437299 4.693833 3.950436 2.197834 5.023507 3.478104 2.859690 1.096468 4.246543 2.171727 8.080320 6.584802 5.994633 6.104681 4.367566 2.709109 0.000000 5.292496 6.922096 4.828485 5.864257 3.871200 3.419665 5.288417 3.450672 2.186259 6.169805 2.161608 4.726602 1.096087 5.910184 6.503420 5.176905 6.524294 2.509063 7.240493 2.486521 4.977612 0.000000 6.717785 5.366896 5.860861 4.837149 3.870549 5.288628 3.419700 3.450526 6.169833 2.186600 4.726472 2.161623 5.910460 1.096206 7.930181 6.633481 5.181933 7.241282 2.513210 4.977534 2.487053 6.862819 0.000000 2.138513 0.997166 2.506711 1.983937 3.533315 3.443274 2.826152 4.777186 4.631643 3.670531 5.702217 5.315059 5.629642 4.852587 2.781379 3.350682 2.831282 5.050977 3.802789 6.699603 6.355397 6.594805 5.666360 0.000000 2.141412 2.662659 2.745715 3.089530 4.972322 4.206674 4.529213 6.372980 5.126767 5.657626 7.009929 7.222964 6.481042 6.912227 1.106641 2.733335 3.323386 5.053946 5.783293 8.097527 8.292038 7.280883 7.814575 2.568176 0.000000 2.134441 4.011001 2.749015 3.878575 5.093672 3.919566 5.134953 6.392297 4.386208 6.459410 6.671013 7.512592 5.818686 7.525296 1.108567 2.370947 4.156437 3.958664 6.840561 7.742877 8.515389 6.415489 8.541183 3.770283 1.812653 0.000000 2.065127 3.758355 3.372572 4.189796 5.438740 4.470169 5.353582 6.692821 5.019727 6.547186 7.060692 7.693855 6.339298 7.617006 1.101469 3.557990 4.749702 4.727314 6.843319 8.099719 8.685039 6.967911 8.569556 3.172450 1.807732 1.804581 0.000000 0.9500198 0.5606319 0.3674078 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= 172 172 172 172 172 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 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= 6555 NPrTT= 33762 LenC2= 6147 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.36D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.956813208003 -652.023207581799 -0.066394373796 -652.140693723011 -0.117486141212 -652.151825151616 -0.011131428605 -652.156252535458 -0.004427383842 -652.157317266981 -0.001064731523 -652.157339829010 -0.000022562029 -652.157344573808 -0.000004744798 -652.157282117128 0.000062456680 -652.157282168845 -0.000000051717 -652.157282282533 -0.000000113688 -652.157282334645 -0.000000052112 -652.157282339457 -0.000000004812 -652.157282339517 -0.000000000060 -652.157282339525 -0.000000000008 -652.157282339511 0.000000000014 -652.157282340 16 6.496398044077e+02 -3.449766473131e+03 1.183410516493e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.86790718e-02 4.48886621e-01 3.45515702e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001453538 0.010342265 -0.011593456 0.017412240 -0.021035774 -0.020913590 -0.009080964 0.003492552 0.001853940 -0.008426512 -0.000469684 0.016627599 0.018637449 -0.003164712 0.003575365 -0.004326983 -0.028457083 0.009419776 0.008245091 0.026889399 0.006015674 -0.012176760 0.002777284 -0.003354433 -0.003333014 0.015943710 -0.001493893 -0.010484670 -0.014560640 -0.001484220 -0.013997155 -0.013823933 -0.001804788 -0.007025855 0.018305462 -0.001876491 0.011538140 0.015504194 0.000847838 0.003947390 -0.018870162 0.000870813 0.003859940 -0.000794262 -0.010547241 0.001894976 0.000824588 0.002370811 -0.002610079 0.003433200 -0.000605302 0.003887436 0.003657174 0.000780493 0.002030113 -0.004660777 0.000692872 -0.005224196 0.002832354 -0.001117178 -0.005973538 -0.000369491 -0.001118530 -0.002286845 0.003662026 -0.000606723 -0.003616251 -0.002397528 -0.000566875 -0.000924129 0.000799063 0.003916676 0.005030989 -0.004679849 0.002478198 0.005429016 0.005226685 0.007313570 0.009027709 -0.000406064 0.000319099 0.028457083 0.009200027 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -652.166601972813 -652.166629360072 -0.000027387259 -652.166628952648 0.000000407424 -652.166629616861 -0.000000664213 -652.166629637208 -0.000000020347 -652.166629644186 -0.000000006977 -652.166629644587 -0.000000000402 -652.166629644588 -0.000000000001 -652.166629644609 -0.000000000020 -652.166629645 9 6.489359376824e+02 -3.422615310922e+03 1.170239323709e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 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 V V V V V V V V V V V -18.776738 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85934 0.94736 0.91512 0.95281 1.33318 1.10920 0.17352 0.49904 0.36379 1.13237 0.85945 0.94763 0.90957 1.23150 1.16296 1.03983 0.46848 0.43103 0.25486 1.17447 0.81390 0.73620 0.64401 0.84848 0.88096 0.81052 0.04128 0.19471 0.12836 1.17445 0.81396 0.73595 0.61666 0.83724 0.83862 0.86833 0.08201 0.11337 0.16709 1.17432 0.81360 0.75283 0.50075 0.92780 0.92795 0.77293 -0.03365 0.10589 0.23783 1.17435 0.81376 0.75723 0.38503 0.88995 0.93516 0.77685 -0.20219 -0.12586 0.19819 1.17437 0.81374 0.75846 0.38902 0.89840 0.92877 0.76923 -0.10308 -0.12790 0.18989 1.17434 0.81383 0.75767 0.41576 0.91268 0.92502 0.77631 -0.29835 -0.14530 0.18202 1.17437 0.81405 0.75004 0.57691 0.91497 0.93620 0.76346 0.15356 0.12080 0.23216 1.17437 0.81405 0.74969 0.57655 0.90239 0.94921 0.76374 0.06950 0.19033 0.23239 1.17439 0.81403 0.75193 0.55896 0.93370 0.90929 0.76503 0.20442 0.07173 0.25003 1.17438 0.81404 0.75144 0.55604 0.92865 0.91261 0.76820 0.17995 0.09826 0.25046 1.17442 0.81416 0.75598 0.51567 0.90176 0.93894 0.75773 -0.02497 0.14160 0.24317 1.17443 0.81416 0.75622 0.51879 0.90992 0.93096 0.75594 0.04667 0.06460 0.24333 1.17437 0.81429 0.74904 0.67581 0.70688 0.96684 0.95446 0.06595 0.19887 0.21825 0.51497 0.27298 0.51694 0.24710 0.51524 0.23659 0.51429 0.22990 0.51503 0.24659 0.51507 0.24691 0.51590 0.26205 0.51587 0.26120 0.47567 0.16586 0.51064 0.25030 0.51317 0.27842 0.51379 0.24936 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 C C H H H H H H H H H H H H -0.285794 -0.437681 -0.272876 -0.247672 -0.180223 0.397533 0.309092 0.486009 -0.436526 -0.422225 -0.433515 -0.434042 -0.218458 -0.215007 -0.524778 0.212057 0.235957 0.248163 0.255807 0.238380 0.238023 0.222051 0.222929 0.358469 0.239065 0.208411 0.236851 0.00000 7.17096065e-02 6.06852582e-01 4.16524359e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1823 1.5425 1.0587 1.8797 -73.2600 -84.9709 -89.2246 5.3026 4.0190 0.3434 9.2252 -2.4857 -6.7395 5.3026 4.0190 0.3434 3.2965 45.7638 -6.7791 -31.2492 24.2216 -10.6530 11.9732 2.3901 -0.1912 3.8487 -2072.1188 -1340.0993 -173.7883 49.5007 -5.9607 53.5857 -0.4845 -19.2943 11.6622 -636.3233 -428.4320 -285.6835 12.0113 10.6085 -14.2097 0 -652.1666296 8.168E-9 5.208E-5 6.8587062,-1.8480719,-5.0106344,3.9423377,2.9880345,0.2553186 C01 [X(C13H12O2)] 0.0717096 0.6068526 0.4165244 @ 0.000088359 0.000023105 -0.000055257 -0.000044195 0.000148088 0.000092491 -0.000053913 0.000074262 0.000008347 0.000129758 -0.000185154 -0.000165500 0.000072113 -0.000033493 0.000031291 0.000033777 -0.000089572 0.000025119 -0.000061619 0.000118227 -0.000003730 0.000011760 -0.000008768 0.000002653 0.000008413 0.000021419 -0.000026445 0.000008052 -0.000034109 -0.000022602 -0.000041782 -0.000021947 -0.000004038 -0.000022027 0.000050533 -0.000000018 0.000006085 0.000016956 0.000014642 -0.000001185 -0.000022449 0.000007311 -0.000177852 -0.000025474 -0.000027034 0.000026005 -0.000005412 0.000015558 -0.000021627 0.000015186 0.000004641 -0.000009413 0.000005205 0.000001846 -0.000017684 -0.000002503 0.000000231 0.000000260 -0.000004755 -0.000001656 0.000002076 0.000012160 -0.000002065 0.000012675 0.000006307 0.000003070 0.000008216 -0.000007271 0.000001753 -0.000012863 -0.000051710 0.000049230 0.000023160 -0.000012010 0.000014442 0.000032291 0.000021282 0.000032571 0.000001161 -0.000008107 0.000003149 188.13789999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000187086 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.13789999999995 0 1 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26752.inp" -scrdir="/scratch/" chk=000187086-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 000187086 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 12 12 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000178 0.000051 0.013698 0.003881 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.792426e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 951.2734442675 174 408 174 53 53 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.665499 0.000000 1.478015 2.539000 0.000000 2.532069 1.464363 1.607333 0.000000 3.381150 3.523912 2.399002 2.405047 0.000000 2.444871 3.589589 1.521024 2.477821 1.423926 0.000000 3.455299 2.513500 2.475543 1.529747 1.422994 2.371428 0.000000 4.648813 4.819653 3.775013 3.781935 1.428426 2.513488 2.513112 0.000000 3.219950 4.909936 2.660996 3.859675 2.430283 1.394054 3.666792 2.893572 0.000000 4.744804 3.261308 3.857380 2.669254 2.429315 3.666717 1.393862 2.893386 4.850258 0.000000 5.088452 5.881117 4.350884 4.808785 2.432726 2.853605 3.774382 1.435625 2.489211 4.322292 0.000000 5.685027 5.236896 4.803878 4.359919 2.433099 3.775361 2.854234 1.435945 4.322822 2.490006 2.574390 0.000000 4.506125 5.902840 3.914470 4.823257 2.775126 2.434552 4.193062 2.461707 1.438282 5.090043 1.404284 3.824547 0.000000 5.707037 4.600095 4.819444 3.923320 2.774364 4.193195 2.434607 2.461280 5.089933 1.438784 3.823986 1.404301 4.914944 0.000000 1.474984 3.149865 2.460710 3.324927 4.717536 3.730638 4.591027 6.047891 4.419666 5.842113 6.484604 7.055744 5.798460 6.955321 0.000000 2.115794 3.218584 1.108896 2.257505 3.198698 2.199903 3.279702 4.513312 3.040875 4.623035 4.962707 5.575991 4.369820 5.604770 2.509155 0.000000 3.320805 2.043593 2.254108 1.103808 3.135290 3.203710 2.190918 4.441925 4.529171 3.060797 5.482503 4.916658 5.502047 4.360732 3.777495 2.406821 0.000000 3.260774 5.392966 2.987127 4.443141 3.437977 2.177458 4.548192 3.988132 1.095132 5.814580 3.469620 5.417698 2.199595 6.154899 4.205405 3.105937 5.050874 0.000000 5.239975 3.225517 4.438652 2.990313 3.435472 4.545566 2.174854 3.988021 5.812618 1.094993 5.417181 3.471951 6.154096 2.202544 6.155811 5.137996 3.164543 6.721048 0.000000 6.153017 6.884244 5.446309 5.838649 3.436912 3.949870 4.692954 2.197383 3.477173 5.023123 1.096535 2.859268 2.171354 4.245970 7.560224 6.046137 6.490370 4.364342 6.105026 0.000000 6.679792 6.312908 5.833226 5.455215 3.437299 4.693833 3.950435 2.197834 5.023507 3.478104 2.859689 1.096469 4.246542 2.171726 8.080320 6.584802 5.994632 6.104680 4.367566 2.709109 0.000000 5.292496 6.922096 4.828485 5.864257 3.871200 3.419665 5.288417 3.450672 2.186260 6.169805 2.161608 4.726602 1.096087 5.910184 6.503421 5.176905 6.524294 2.509063 7.240493 2.486521 4.977611 0.000000 6.717784 5.366896 5.860860 4.837149 3.870549 5.288628 3.419700 3.450526 6.169833 2.186600 4.726473 2.161623 5.910460 1.096206 7.930180 6.633481 5.181932 7.241282 2.513210 4.977533 2.487053 6.862819 0.000000 2.138513 0.997165 2.506711 1.983936 3.533315 3.443274 2.826152 4.777186 4.631643 3.670530 5.702217 5.315058 5.629642 4.852587 2.781379 3.350682 2.831282 5.050977 3.802789 6.699603 6.355397 6.594805 5.666360 0.000000 2.141412 2.662660 2.745716 3.089531 4.972323 4.206674 4.529214 6.372980 5.126767 5.657626 7.009930 7.222964 6.481042 6.912228 1.106641 2.733335 3.323386 5.053946 5.783293 8.097528 8.292039 7.280884 7.814575 2.568176 0.000000 2.134441 4.011001 2.749015 3.878575 5.093672 3.919566 5.134953 6.392297 4.386208 6.459410 6.671013 7.512592 5.818686 7.525297 1.108566 2.370947 4.156437 3.958665 6.840562 7.742878 8.515389 6.415490 8.541183 3.770284 1.812653 0.000000 2.065128 3.758356 3.372572 4.189796 5.438740 4.470169 5.353583 6.692821 5.019726 6.547186 7.060693 7.693855 6.339298 7.617007 1.101469 3.557990 4.749702 4.727315 6.843320 8.099719 8.685039 6.967911 8.569556 3.172451 1.807732 1.804581 0.000000 C13H12O2 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 0 188.13789999999995 AuxInfo=1/0/N:15,14,13,12,11,10,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3/rA:27OOCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;s1;s2s3;;s3s5;s4s5;s5;s6;s7;s8;s8;s9s11;s10s12;s1;s3;s4;s9;s10;s11;s12;s13;s14;s2;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9500199 0.5606319 0.3674078 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= 6555 NPrTT= 33762 LenC2= 6147 LenP2D= 21206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.36D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 172 172 172 172 172 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -651.980758693659 -652.038147570460 -0.057388876802 -652.146872586051 -0.108725015590 -652.158719252091 -0.011846666040 -652.164986242959 -0.006266990868 -652.166697030501 -0.001710787542 -652.166729749875 -0.000032719374 -652.166736920011 -0.000007170136 -652.166631424415 0.000105495596 -652.166631479413 -0.000000054997 -652.166631612156 -0.000000132743 -652.166631675879 -0.000000063723 -652.166631683469 -0.000000007590 -652.166631683626 -0.000000000157 -652.166631683688 -0.000000000062 -652.166631683672 0.000000000015 -652.166631684 16 6.489359190016e+02 -3.422615303728e+03 1.170239308775e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595571. 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= 15225 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= 7.63D-15 1.19D-09 XBig12= 4.85D+02 1.35D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.63D-15 1.19D-09 XBig12= 1.15D+02 2.40D+00. 81 vectors produced by pass 2 Test12= 7.63D-15 1.19D-09 XBig12= 6.10D-01 8.95D-02. 81 vectors produced by pass 3 Test12= 7.63D-15 1.19D-09 XBig12= 1.54D-04 1.14D-03. 61 vectors produced by pass 4 Test12= 7.63D-15 1.19D-09 XBig12= 2.84D-08 1.72D-05. 4 vectors produced by pass 5 Test12= 7.63D-15 1.19D-09 XBig12= 2.16D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 7.63D-15 1.19D-09 XBig12= 1.25D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 391 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.369 6.488 180.742 8.911 -0.410 75.188 334.884 15.246 395.602 28.805 -1.967 126.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1445S 2017-10-12T20:28:24.000+02:00 -18.77674 -18.75429 -9.96343 -9.95733 -9.94026 -9.91854 -9.91436 -9.91188 -9.91081 -9.91060 -9.91049 -9.91015 -9.90903 -9.90897 -9.90758 -0.94768 -0.91624 -0.80914 -0.74773 -0.73945 -0.67518 -0.66551 -0.65042 -0.61621 -0.57996 -0.55927 -0.53684 -0.52449 -0.46277 -0.46101 -0.44654 -0.44558 -0.42642 -0.41564 -0.39667 -0.39205 -0.38253 -0.37455 -0.36954 -0.35722 -0.34955 -0.34671 -0.32612 -0.30240 -0.29651 -0.29115 -0.28102 -0.26995 -0.25738 -0.22768 -0.22453 -0.21109 -0.19402 -0.07368 -0.04468 -0.02516 0.03831 0.04534 0.07973 0.09449 0.10069 0.10719 0.11180 0.11679 0.12345 0.12935 0.13807 0.14283 0.15435 0.16021 0.16609 0.17571 0.18240 0.19566 0.20387 0.21043 0.21355 0.22139 0.23503 0.24098 0.26189 0.26709 0.27337 0.28183 0.28781 0.29490 0.29798 0.30645 0.31182 0.32024 0.33112 0.34289 0.34510 0.35152 0.35875 0.36220 0.36855 0.37118 0.38714 0.39644 0.40009 0.40244 0.40788 0.42555 0.43373 0.44538 0.45639 0.47185 0.48291 0.50630 0.51185 0.52498 0.52646 0.55513 0.57608 0.58114 0.60005 0.61375 0.61881 0.63909 0.65370 0.67121 0.70914 0.72542 0.72947 0.75297 0.77606 0.79309 0.80215 0.83770 0.86510 0.89032 0.89936 0.93408 0.94608 0.95294 0.98263 0.98879 1.00277 1.00766 1.01490 1.06064 1.07263 1.09562 1.11002 1.12777 1.15836 1.16863 1.17565 1.19501 1.20382 1.24909 1.25767 1.27599 1.42920 1.44812 1.49527 1.60781 1.79623 22.26796 22.48869 22.52036 22.54750 22.58714 22.60131 22.61378 22.65293 22.69028 22.69569 22.72455 22.77558 22.81778 41.48282 41.54203 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 C C H H H H H H H H H H H H -0.285801 -0.437677 -0.272846 -0.247679 -0.180227 0.397549 0.309080 0.485995 -0.436533 -0.422217 -0.433509 -0.434042 -0.218464 -0.215009 -0.524778 0.212050 0.235960 0.248164 0.255807 0.238376 0.238022 0.222053 0.222930 0.358471 0.239064 0.208409 0.236851 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O C C C C C C C C C C C C C -0.285801 -0.079206 -0.060797 -0.011719 -0.180227 0.397549 0.309080 0.485995 -0.188369 -0.166410 -0.195132 -0.196020 0.003589 0.007921 0.159546 0.00000 7.46001369e-02 6.01178799e-01 4.24166972e-01 1.79368702e+02 6.48780945e+00 1.80741599e+02 8.91124402e+00 -4.09742884e-01 7.51882115e+01 -11.7321 -6.8468 -0.0010 -0.0009 -0.0003 1.0330 34.7222 98.2379 112.9449 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 34.5545 98.2293 112.9426 162.6573 167.1305 201.4247 263.6380 266.4822 298.3913 325.7170 385.9278 432.1922 465.1421 473.2124 488.7277 534.3380 536.4298 579.5950 597.8332 648.7733 683.5543 718.3865 766.4387 791.1865 795.1386 811.9341 843.6185 863.6266 908.1038 922.6810 930.0280 975.5744 978.3844 986.8464 1002.6094 1026.3711 1036.6846 1046.8494 1104.7079 1109.1705 1143.7631 1168.8194 1176.1284 1189.8401 1211.0222 1235.5544 1244.1542 1261.5591 1276.0025 1310.6448 1369.0352 1374.5105 1394.4932 1415.6292 1425.7653 1455.7882 1467.3685 1470.3383 1480.6279 1502.2475 1606.3517 1612.9243 1634.1519 2953.2891 2980.5472 3041.1906 3046.2254 3109.0554 3123.1540 3123.6374 3140.2480 3141.7302 3157.7486 3158.9255 3466.3924 4.7176 2.7749 4.4884 2.1610 1.7476 3.6078 4.2307 2.8604 3.4282 5.2818 4.9507 3.7753 3.1894 4.4548 1.4347 5.5655 5.4703 4.8883 4.1485 3.7822 4.1982 4.4863 1.2765 1.8018 5.0255 4.2686 2.6760 2.8584 1.9409 1.6839 2.7597 3.1930 1.6262 1.3742 5.6634 2.7999 4.8824 2.0140 2.5017 1.2649 1.3298 1.2012 1.2394 1.2772 1.4081 1.3576 1.7679 2.0427 1.5818 1.3804 1.4514 1.9819 4.5829 1.8510 1.1405 1.0534 3.0545 6.9552 1.0562 4.6540 6.8589 7.9238 7.9005 1.0325 1.0851 1.0861 1.1025 1.1007 1.0863 1.0860 1.0926 1.0925 1.0982 1.0978 1.0645 0.0033 0.0158 0.0337 0.0337 0.0288 0.0862 0.1733 0.1197 0.1798 0.3302 0.4344 0.4155 0.4066 0.5878 0.2019 0.9362 0.9274 0.9675 0.8736 0.9379 1.1557 1.3641 0.4418 0.6645 1.8720 1.6580 1.1221 1.2561 0.9430 0.8446 1.4064 1.7905 0.9172 0.7885 3.3542 1.7378 3.0916 1.3004 1.7988 0.9168 1.0249 0.9669 1.0101 1.0653 1.2167 1.2211 1.6123 1.9154 1.5174 1.3970 1.6027 2.2061 5.2508 2.1855 1.3659 1.3153 3.8750 8.8592 1.3642 6.1881 10.4277 12.1455 12.4305 5.3059 5.6793 5.9186 6.0275 6.2689 6.2429 6.2433 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