Gaussian 09 GINC-KIMIK2069 CBGUSER 000106442 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18879.inp" -scrdir="/scratch/" chk=000106442.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000106442 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 4 4 5 13 14 6 7 15 16 17 8 9 18 19 20 21 22 23 10 24 11 25 12 26 12 27 28 1.421 1.4218 1.5317 1.4915 1.0979 1.0972 1.521 1.5211 1.0974 1.0937 1.0966 1.395 1.3949 1.0956 1.0948 1.0956 1.0942 1.0953 1.0957 1.395 1.0868 1.3949 1.0868 1.3947 1.0861 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 4 4 5 5 13 1 1 1 6 6 7 1 1 1 2 2 16 2 2 8 3 3 3 18 18 19 3 3 3 21 21 22 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 13 14 13 14 14 6 7 15 7 15 15 2 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 26 26 12 27 27 11 28 28 111.5189 112.9659 109.3075 109.4701 108.9796 109.8777 105.9994 109.2096 109.2235 109.133 111.8804 109.5707 107.778 109.5612 111.544 109.9063 106.1721 110.3859 109.2134 119.9917 120.0084 119.9998 110.7492 111.9979 111.5869 106.0732 108.2913 107.9049 111.4734 110.3482 110.8507 108.6234 108.729 106.6657 119.9957 120.7075 119.2967 119.9905 120.7939 119.2156 120.0021 119.9937 120.0042 120.0085 120.0036 119.9879 120.0034 119.9974 119.9992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 2 2 9 9 2 2 8 8 5 5 24 24 5 5 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 7 15 2 16 17 1 16 17 1 16 17 1 16 17 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 59.9995 -177.3547 -59.7585 179.9979 -62.7398 58.5423 -61.4809 177.9347 59.6855 60.0356 -60.5488 -178.798 175.7334 55.149 -63.1003 -89.979 90.0012 148.3196 -31.7003 32.5795 -147.4404 165.1265 -76.6857 44.4075 44.0848 162.2727 -76.6342 -75.3858 42.802 163.8951 178.4435 57.6532 -60.288 -60.5229 178.6868 60.7456 59.9975 -60.7928 -178.734 179.9925 0.1117 0.0124 -179.8685 -179.9872 0.0203 -0.0071 -179.9996 -0.014 -179.9629 179.8685 -0.0804 0.0034 179.9884 179.9961 -0.0189 0.0104 -179.9858 179.9592 -0.037 -0.0051 179.9911 -179.9901 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5135 LenP2D= 17478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.01D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00264 0.00340 0.00453 0.00852 0.01417 0.01675 0.02144 0.02156 0.02157 0.02157 0.02158 0.02159 0.02161 0.02172 0.04234 0.04526 0.04977 0.05493 0.05569 0.05667 0.05728 0.05747 0.05771 0.05866 0.07817 0.09620 0.11040 0.12845 0.13677 0.15790 0.15944 0.15973 0.16000 0.16000 0.16000 0.16003 0.16015 0.16036 0.16175 0.16541 0.17570 0.19865 0.21760 0.21962 0.22002 0.22077 0.23546 0.25291 0.26535 0.29965 0.30228 0.30762 0.33655 0.33959 0.34022 0.34034 0.34119 0.34154 0.34189 0.34207 0.34275 0.34350 0.34437 0.34651 0.35176 0.35217 0.35265 0.35270 0.35388 0.41897 0.42182 0.42481 0.44784 0.46411 0.46494 0.46812 0.48971 RFO step: Lambda=-7.13302485D-08. 1 2 3 0.00227803 0.00000241 0.00000000 0.00000108 0.00000010 0.00000010 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 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 2.79820 2.77378 2.91525 2.87661 2.09205 2.09207 2.91508 2.89798 2.10644 2.10050 2.10334 2.68130 2.68433 2.08960 2.08790 2.08822 2.08804 2.08524 2.08775 2.67285 2.07439 2.66977 2.06884 2.67117 2.07162 2.67405 2.07190 2.07125 1.99792 1.99169 1.86885 1.88326 1.93093 1.91546 1.86887 1.95081 1.83977 1.88596 1.96477 1.90700 1.91312 1.88378 1.92253 1.92393 1.91189 1.92978 1.89210 2.10451 2.11128 2.06735 1.92443 1.95178 1.92120 1.88016 1.89241 1.89230 1.93111 1.92527 1.92242 1.89758 1.89542 1.89120 2.11203 2.08358 2.08756 2.10619 2.07339 2.10354 2.09499 2.09266 2.09553 2.10086 2.09006 2.09227 2.08496 2.09876 2.09946 1.19329 -2.95000 -0.90558 2.85876 -1.33775 0.74949 -1.27286 2.91693 0.83276 0.87007 -1.22332 2.97569 2.87664 0.78324 -1.30094 -1.88844 1.24268 2.28601 -0.86605 0.22751 -2.92456 3.08994 -1.10177 1.00284 1.02311 3.11458 -1.06399 -1.10672 0.98475 3.08936 3.10330 1.00288 -1.08402 -1.04898 3.13379 1.04689 1.07738 -1.02303 -3.10993 3.12907 -0.01713 -0.00231 3.13468 -3.12970 -0.00089 0.00163 3.13044 0.00173 3.13817 -3.13525 0.00119 -0.00038 -3.13915 -3.12897 0.01544 -0.00043 3.13719 -3.13685 0.00076 -0.00024 -3.13785 3.13853 0.00092 0.00007 0.00006 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00002 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00037 0.00028 0.00003 0.00008 0.00001 -0.00004 -0.00016 -0.00001 -0.00007 -0.00006 -0.00009 -0.00002 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00029 0.00030 0.00008 0.00002 -0.00005 -0.00001 0.00001 -0.00009 0.00003 0.00012 -0.00007 -0.00036 0.00007 -0.00017 0.00014 0.00017 0.00016 0.00003 -0.00007 0.00003 0.00006 0.00013 0.00002 -0.00016 -0.00006 -0.00001 -0.00003 -0.00010 0.00029 -0.00005 -0.00002 -0.00009 -0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00029 0.00033 0.00021 0.00181 0.00180 0.00193 -0.00066 -0.00060 -0.00099 -0.00081 -0.00075 -0.00114 -0.00086 -0.00081 -0.00119 -0.00107 -0.00120 -0.00071 -0.00084 -0.00071 -0.00084 0.00013 0.00005 0.00015 0.00010 0.00003 0.00013 0.00009 0.00001 0.00011 -0.00172 -0.00157 -0.00158 -0.00171 -0.00156 -0.00157 -0.00159 -0.00144 -0.00145 -0.00013 -0.00007 0.00000 0.00006 0.00014 0.00008 0.00001 -0.00004 0.00001 0.00003 -0.00006 -0.00004 -0.00002 0.00000 0.00003 0.00006 -0.00002 0.00006 -0.00004 0.00004 0.00003 -0.00005 0.00000 -0.00008 -0.00008 -0.00001 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00014 0.00004 -0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00013 0.00004 -0.00009 0.00001 -0.00005 -0.00005 0.00007 -0.00009 0.00013 -0.00006 0.00011 -0.00017 0.00001 -0.00003 0.00007 -0.00018 0.00005 0.00008 -0.00005 0.00003 0.00002 0.00012 0.00001 0.00015 -0.00019 -0.00002 -0.00009 -0.00015 0.00007 0.00010 -0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00055 0.00046 0.00028 0.00028 0.00004 0.00016 -0.00009 0.00004 0.00003 0.00003 0.00017 0.00016 -0.00005 0.00008 0.00007 -0.00073 -0.00040 -0.00088 -0.00055 -0.00079 -0.00046 -0.00008 -0.00023 -0.00023 0.00002 -0.00013 -0.00013 0.00020 0.00005 0.00005 -0.00025 -0.00019 -0.00027 -0.00025 -0.00019 -0.00027 -0.00027 -0.00021 -0.00029 0.00028 0.00022 -0.00004 -0.00010 -0.00026 -0.00004 0.00007 0.00028 -0.00003 -0.00004 0.00002 0.00002 -0.00001 0.00003 -0.00023 -0.00019 0.00009 0.00001 0.00010 0.00002 -0.00007 0.00001 -0.00011 -0.00003 0.00029 0.00027 0.00003 0.00010 0.00004 -0.00004 -0.00016 -0.00015 -0.00003 -0.00011 -0.00010 -0.00004 0.00002 0.00005 0.00003 -0.00004 -0.00001 0.00005 0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00008 -0.00025 0.00021 0.00008 -0.00003 -0.00010 0.00007 -0.00008 0.00004 -0.00003 0.00023 -0.00024 -0.00035 0.00004 -0.00009 -0.00005 0.00022 0.00023 -0.00002 -0.00004 0.00006 0.00018 0.00015 0.00018 -0.00035 -0.00008 -0.00010 -0.00017 -0.00004 0.00039 -0.00006 -0.00001 -0.00011 -0.00003 0.00005 -0.00002 -0.00004 0.00002 0.00003 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00084 0.00079 0.00049 0.00209 0.00184 0.00210 -0.00075 -0.00056 -0.00096 -0.00078 -0.00059 -0.00098 -0.00092 -0.00073 -0.00112 -0.00180 -0.00160 -0.00159 -0.00139 -0.00150 -0.00130 0.00005 -0.00018 -0.00008 0.00012 -0.00010 -0.00001 0.00029 0.00006 0.00016 -0.00198 -0.00177 -0.00185 -0.00196 -0.00176 -0.00184 -0.00186 -0.00165 -0.00174 0.00015 0.00016 -0.00004 -0.00004 -0.00012 0.00004 0.00007 0.00024 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00004 -0.00020 -0.00013 0.00007 0.00007 0.00006 0.00006 -0.00004 -0.00004 -0.00011 -0.00011 2.79849 2.77405 2.91528 2.87671 2.09208 2.09203 2.91491 2.89783 2.10641 2.10039 2.10324 2.68126 2.68435 2.08965 2.08793 2.08818 2.08803 2.08529 2.08775 2.67289 2.07437 2.66981 2.06882 2.67116 2.07161 2.67405 2.07190 2.07125 1.99793 1.99177 1.86860 1.88347 1.93102 1.91543 1.86877 1.95088 1.83969 1.88600 1.96474 1.90723 1.91288 1.88343 1.92257 1.92383 1.91184 1.93000 1.89233 2.10449 2.11124 2.06741 1.92460 1.95193 1.92138 1.87981 1.89233 1.89220 1.93094 1.92523 1.92282 1.89752 1.89541 1.89108 2.11200 2.08364 2.08754 2.10614 2.07340 2.10357 2.09499 2.09270 2.09549 2.10085 2.09007 2.09226 2.08498 2.09873 2.09947 1.19413 -2.94921 -0.90509 2.86085 -1.33591 0.75158 -1.27361 2.91637 0.83180 0.86930 -1.22391 2.97471 2.87572 0.78251 -1.30206 -1.89024 1.24108 2.28442 -0.86745 0.22601 -2.92586 3.08998 -1.10195 1.00276 1.02323 3.11448 -1.06399 -1.10644 0.98481 3.08952 3.10132 1.00111 -1.08587 -1.05094 3.13204 1.04505 1.07552 -1.02468 -3.11167 3.12922 -0.01697 -0.00235 3.13464 -3.12983 -0.00084 0.00170 3.13069 0.00170 3.13815 -3.13528 0.00117 -0.00041 -3.13912 -3.12918 0.01530 -0.00036 3.13726 -3.13680 0.00082 -0.00028 -3.13789 3.13842 0.00081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000016 0.007852 0.002278 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.440389e-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 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 4 4 5 13 14 6 7 15 16 17 8 9 18 19 20 21 22 23 10 24 11 25 12 26 12 27 28 1.4807 1.4678 1.5427 1.5222 1.1071 1.1071 1.5426 1.5335 1.1147 1.1115 1.113 1.4189 1.4205 1.1058 1.1049 1.105 1.1049 1.1035 1.1048 1.4144 1.0977 1.4128 1.0948 1.4135 1.0963 1.415 1.0964 1.0961 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 4 4 5 5 13 1 1 1 6 6 7 1 1 1 2 2 16 2 2 8 3 3 3 18 18 19 3 3 3 21 21 22 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 13 14 13 14 14 6 7 15 7 15 15 2 16 17 16 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 26 26 12 27 27 11 28 28 114.4722 114.1156 107.0775 107.903 110.6342 109.7477 107.0784 111.7732 105.411 108.0574 112.573 109.263 109.614 107.9327 110.1531 110.233 109.5432 110.5682 108.4093 120.5796 120.9674 118.4504 110.2615 111.8289 110.0769 107.7255 108.427 108.4207 110.6446 110.3098 110.1468 108.7231 108.5995 108.3576 121.0104 119.3805 119.6086 120.6756 118.7964 120.5239 120.0339 119.9004 120.065 120.3702 119.7513 119.8783 119.4594 120.2501 120.2901 -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 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 4 4 4 3 3 3 5 5 5 13 13 13 14 14 14 4 4 13 13 14 14 1 1 1 7 7 7 15 15 15 1 1 1 6 6 6 15 15 15 2 2 9 9 2 2 8 8 5 5 24 24 5 5 25 25 8 8 26 26 9 9 27 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 7 15 2 16 17 1 16 17 1 16 17 1 16 17 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 68.3708 -169.0225 -51.8862 163.7947 -76.6477 42.9424 -72.9294 167.1278 47.7134 49.8516 -70.0912 170.4944 164.819 44.8762 -74.5382 -108.1995 71.2003 130.979 -49.6212 13.0354 -167.5648 177.0405 -63.1268 57.4586 58.6197 178.4525 -60.9621 -63.4106 56.4222 177.0076 177.8058 57.4609 -62.1097 -60.1021 179.553 59.9824 61.7295 -58.6154 -178.186 179.2824 -0.9815 -0.1322 179.6038 -179.3188 -0.051 0.0934 179.3613 0.0991 179.8036 -179.6363 0.0682 -0.0219 -179.8603 -179.277 0.8845 -0.0245 179.7477 -179.7285 0.0436 -0.0136 -179.7856 179.8247 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413708 0.000000 1.420978 3.698364 0.000000 1.421781 1.531737 2.350060 0.000000 2.937763 1.491460 4.251055 2.520602 0.000000 2.398966 4.200411 1.521043 2.807274 5.154451 0.000000 2.399189 4.807882 1.521063 3.684757 5.096286 2.520245 0.000000 3.971202 2.500120 5.104537 3.348412 1.395014 6.051387 6.020128 0.000000 3.175661 2.500259 4.490684 3.348769 1.394930 5.552953 4.933994 2.416160 0.000000 4.936120 3.781982 6.011409 4.575110 2.416146 7.137103 6.699624 1.394972 2.789871 0.000000 4.321954 3.781983 5.499664 4.575256 2.415978 6.719631 5.743464 2.789700 1.394934 2.415820 0.000000 5.081205 4.281240 6.183085 5.078478 2.789780 7.429897 6.576961 2.415948 2.416089 1.394695 1.394806 0.000000 2.665020 1.097878 3.991881 2.159536 2.120113 4.332867 4.931321 3.339748 2.624114 4.494801 3.991904 4.753245 0.000000 3.355977 1.097221 4.500379 2.161130 2.131006 4.792249 5.746774 2.643217 3.345087 4.010017 4.503561 4.767289 1.753077 0.000000 2.060482 4.006737 1.097370 2.596740 4.403786 2.153143 2.130058 4.976898 4.807266 5.819271 5.674754 6.130162 4.551971 4.689559 0.000000 2.087956 2.115533 2.654746 1.093661 3.423480 2.467277 4.061783 4.242758 4.264605 5.545167 5.561799 6.100298 2.437985 2.404306 3.018825 0.000000 2.070208 2.172333 2.598780 1.096618 2.783136 3.186444 3.986296 3.162450 3.780464 4.336305 4.805476 5.034665 3.073014 2.522003 2.359645 1.785506 0.000000 3.340145 5.285298 2.166725 3.865160 6.178209 1.095603 2.663693 7.038665 6.507003 8.067692 7.608227 8.322055 5.411027 5.874111 2.601526 3.530178 4.118067 0.000000 2.820844 4.090255 2.181651 2.667673 5.177425 1.094780 3.462954 5.913949 5.833552 7.097169 7.030213 7.588950 4.372438 4.447743 2.417310 2.086660 2.846925 1.750159 0.000000 2.570101 4.122870 2.177211 2.994266 5.200381 1.095636 2.927535 6.265976 5.494798 7.391228 6.749845 7.601150 3.976922 4.729080 3.063196 2.491684 3.680790 1.776018 1.771016 0.000000 3.358274 5.764553 2.174706 4.511076 6.097616 2.794106 1.094172 6.935069 5.994283 7.600101 6.752600 7.517390 5.932594 6.641190 2.481367 4.769067 4.675622 2.493994 3.704109 3.356420 0.000000 2.645073 4.900120 2.161496 3.966090 4.858060 3.469902 1.095336 5.687422 4.521192 6.159084 5.101847 5.896982 5.100290 5.895859 2.470520 4.586144 4.159964 3.702724 4.305410 3.886988 1.778324 0.000000 2.673212 4.952657 2.168071 4.015559 5.319740 2.787135 1.095675 6.417966 4.990708 7.119615 5.865711 6.877208 4.829958 5.932735 3.053652 4.279165 4.565033 2.954742 3.841815 2.774988 1.779777 1.757450 0.000000 4.350721 2.719114 5.359388 3.422423 2.162304 6.134262 6.466095 1.086786 3.405741 2.147264 3.876425 3.396003 3.686965 2.467116 5.113756 4.156488 3.027771 7.116009 5.803188 6.415960 7.305733 6.251638 6.939383 0.000000 2.966224 2.720876 4.270255 3.425406 2.163124 5.228256 4.538839 3.406307 1.086770 3.876565 2.146345 3.395558 2.446004 3.687226 4.818158 4.198445 4.104101 6.149637 5.658688 5.000328 5.629824 4.225673 4.372267 4.312593 0.000000 5.842210 4.652705 6.823438 5.377932 3.400385 7.935308 7.555494 2.154174 3.876003 1.086132 3.400113 2.154036 5.440414 4.711093 6.500341 6.312439 4.976603 8.840042 7.806133 8.267388 8.394197 6.996320 8.057955 2.469745 4.962691 0.000000 4.901203 4.652877 6.007258 5.378466 3.400276 7.258528 5.994130 3.875807 2.154225 3.399962 1.086107 2.153942 4.691283 5.446950 6.269433 6.338719 5.692021 8.083501 7.698023 7.226568 6.988145 5.270479 5.997948 4.962526 2.468510 4.296926 0.000000 6.059582 5.367278 7.091308 6.129171 3.875818 8.399948 7.361598 3.400123 3.400241 2.153885 2.154005 1.086038 5.817924 5.832336 6.990471 7.165681 6.033992 9.250209 8.589854 8.599435 8.260998 6.582725 7.674583 4.290898 4.290200 2.480805 2.480667 0.000000 1.8861415 0.4622138 0.4140464 -9.88942 -9.88910 -9.88904 -9.88880 -9.88517 -9.87768 -9.87458 -0.95118 -0.77687 -0.72327 -0.69349 -0.66774 -0.64437 -0.62161 -0.56653 -0.53914 -0.52061 -0.50966 -0.45981 -0.44568 -0.42096 -0.40775 -0.39855 -0.39514 -0.37735 -0.36513 -0.35828 -0.34373 -0.33605 -0.33514 -0.32070 -0.31025 -0.30397 -0.29744 -0.28785 -0.28288 -0.25214 -0.21692 -0.20846 -0.19709 -0.02307 -0.02027 0.08650 0.09658 0.10109 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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 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 -18.74998 -9.94028 -9.93221 -9.89588 -9.89093 -9.88942 -9.88910 -9.88904 -9.88880 -9.88517 -9.87768 -9.87458 -0.95118 -0.77687 -0.72327 -0.69349 -0.66774 -0.64437 -0.62161 -0.56653 -0.53914 -0.52061 -0.50966 -0.45981 -0.44568 -0.42096 -0.40775 -0.39855 -0.39514 -0.37735 -0.36513 -0.35828 -0.34373 -0.33605 -0.33514 -0.32070 -0.31025 -0.30397 -0.29744 -0.28785 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13228 0.85945 0.93782 0.90564 1.13091 1.06622 1.25906 0.29686 0.24519 0.41487 1.17419 0.81411 0.72225 0.69467 0.87705 0.91513 0.91709 0.09575 0.19694 0.20507 1.17438 0.81412 0.74941 0.47440 0.77414 0.90280 0.89593 0.01782 0.01273 0.10569 1.17434 0.81417 0.74664 0.58057 0.91380 0.76327 0.94223 0.08366 0.04326 0.17033 1.17436 0.81396 0.76065 0.34285 0.86493 0.89169 0.85063 -0.03578 -0.14182 -0.03889 1.17421 0.81430 0.72834 0.67260 0.90006 0.91176 0.92255 0.19502 0.19202 0.23306 1.17421 0.81427 0.72784 0.68112 0.92719 0.87500 0.92958 0.22323 0.14361 0.22629 1.17435 0.81403 0.75172 0.52985 0.87429 0.90569 0.85712 0.11819 0.23211 0.18135 1.17436 0.81401 0.75573 0.52243 0.87785 0.88949 0.86378 0.15439 0.08901 0.24413 1.17438 0.81412 0.75591 0.50003 0.87661 0.89035 0.85840 0.13986 0.02942 0.19426 1.17438 0.81411 0.75600 0.50530 0.86832 0.90555 0.85124 0.06358 0.17997 0.12200 1.17438 0.81415 0.75479 0.51430 0.88181 0.89488 0.85072 0.16809 0.08754 0.10822 0.51519 0.26579 0.51599 0.27743 0.52455 0.29467 0.52538 0.27036 0.52141 0.28464 0.51354 0.26472 0.51759 0.25592 0.51108 0.25637 0.51379 0.28102 0.51284 0.25075 0.51215 0.26706 0.52181 0.24398 0.51976 0.23458 0.52153 0.25250 0.52136 0.25155 0.52114 0.24990 1.4232 -0.9856 0.7262 1.8773 -68.5600 -68.7306 -71.9605 -2.3340 -0.9649 -1.9278 1.1904 1.0198 -2.2101 -2.3340 -0.9649 -1.9278 -18.7081 -0.9403 -4.2859 -14.6904 13.1338 18.8927 -9.9426 -0.4265 -1.9939 6.3665 -2847.5572 -638.8740 -285.8770 -21.9856 -38.3388 -16.9390 -8.2447 -9.1922 -3.8199 -575.4846 -524.4326 -151.6661 -1.7827 3.0134 4.2386 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 0 148.1171 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434909 0.000000 1.480743 3.782039 0.000000 1.467821 1.542683 2.479480 0.000000 3.096445 1.522238 4.310389 2.572165 0.000000 2.503349 4.539512 1.542593 3.083337 5.420251 0.000000 2.398174 4.771936 1.533544 3.752325 5.048172 2.558808 0.000000 4.364685 2.555003 5.441217 3.579277 1.418882 6.504569 6.268954 0.000000 3.136258 2.561293 4.221346 3.267275 1.420484 5.567386 4.522790 2.439541 0.000000 5.354174 3.860342 6.306010 4.789268 2.466101 7.525329 6.930977 1.414413 2.824533 0.000000 4.405832 3.860668 5.285383 4.557243 2.461994 6.728310 5.398397 2.817393 1.412782 2.442914 0.000000 5.375455 4.375084 6.243267 5.193478 2.852908 7.627374 6.557129 2.449482 2.453527 1.413522 1.415048 0.000000 2.558424 1.107063 4.024902 2.146748 2.174980 4.707391 4.801393 3.341328 2.812263 4.547577 4.169895 4.883043 0.000000 3.369231 1.107076 4.612737 2.157663 2.163709 5.146846 5.748613 2.636751 3.456901 4.046005 4.619902 4.860573 1.780752 0.000000 2.111480 3.972352 1.114678 2.661954 4.259666 2.180973 2.177590 5.175881 4.233451 5.927872 5.122093 5.908207 4.480420 4.724663 0.000000 2.124673 2.182339 2.885797 1.111535 3.506977 2.905162 4.252486 4.411119 4.306015 5.713554 5.629761 6.231600 2.545206 2.393190 3.214122 0.000000 2.126824 2.196637 2.632157 1.113039 2.756707 3.296066 3.994853 3.435562 3.497034 4.531385 4.575330 5.015222 3.079516 2.604162 2.331656 1.804377 0.000000 3.455527 5.570302 2.187175 4.084706 6.340504 1.105768 2.805828 7.376015 6.395807 8.311379 7.451924 8.349108 5.783309 6.179346 2.542688 3.943595 4.114388 0.000000 2.816248 4.331014 2.206312 2.831206 5.347174 1.104868 3.524642 6.282344 5.767933 7.399495 6.965125 7.703874 4.640327 4.719616 2.520558 2.382618 2.918335 1.785324 0.000000 2.745813 4.736154 2.184268 3.455805 5.758029 1.105037 2.821131 6.953880 5.863884 8.032707 7.106289 8.103475 4.649869 5.349590 3.099738 3.123333 3.964054 1.793410 1.792607 0.000000 3.379861 5.762301 2.183462 4.618890 6.012169 2.820695 1.104945 7.155565 5.484008 7.754574 6.241178 7.351444 5.861993 6.695770 2.533918 5.040286 4.698192 2.615624 3.828500 3.191396 0.000000 2.618365 4.699709 2.178094 3.945677 4.646345 3.513042 1.103459 5.825888 3.868727 6.301292 4.547906 5.753369 4.759605 5.748842 2.507808 4.676555 4.124391 3.817384 4.362812 3.823412 1.794792 0.000000 2.655780 4.976842 2.177017 4.086913 5.412522 2.812047 1.104789 6.740598 4.867846 7.476221 5.839129 7.089688 4.760092 5.956587 3.096984 4.439411 4.582957 3.158106 3.832521 2.623288 1.794482 1.790552 0.000000 4.823387 2.754753 5.885047 3.749511 2.178644 6.749039 6.901828 1.097720 3.435512 2.177103 3.915094 3.441271 3.614133 2.380174 5.601830 4.364283 3.549135 7.640411 6.351038 7.205247 7.769659 6.593267 7.364258 0.000000 2.600647 2.752920 3.675452 3.183993 2.171297 5.022417 3.738830 3.428506 1.094785 3.919253 2.183032 3.447843 2.688621 3.805431 3.928280 4.156281 3.634323 5.842067 5.393802 5.184646 4.755729 3.100674 3.929850 4.335665 0.000000 6.344994 4.733102 7.251198 5.653835 3.455376 8.417944 7.940788 2.179041 3.920763 1.096253 3.438680 2.180008 5.467417 4.725926 6.791775 6.509469 5.294893 9.181810 8.207407 8.971818 8.724871 7.323273 8.526040 2.503246 5.015476 0.000000 4.879835 4.736015 5.616937 5.303865 3.451848 7.118842 5.426977 3.913783 2.176090 3.437318 1.096401 2.179496 4.905446 5.586549 5.504399 6.380733 5.363303 7.760650 7.502740 7.454929 6.200854 4.448968 5.825090 5.011482 2.512953 4.346411 0.000000 6.375493 5.471139 7.152414 6.255329 3.948959 8.578197 7.352661 3.444242 3.447121 2.181830 2.183632 1.096056 5.958927 5.935685 6.759766 7.305058 6.019918 9.240880 8.689884 9.082709 8.078563 6.469918 7.915243 4.347635 4.355062 2.514892 2.514061 0.000000 1.8610287 0.4491591 0.3897394 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5120 LenP2D= 17390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.09D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.021279777513 -503.113049043597 -0.091769266084 -503.277661222268 -0.164612178671 -503.280866249745 -0.003205027477 -503.285997701187 -0.005131451442 -503.286146007953 -0.000148306766 -503.286164581790 -0.000018573837 -503.286166170111 -0.000001588321 -503.286101486463 0.000064683648 -503.286101733328 -0.000000246866 -503.286101668886 0.000000064442 -503.286101792045 -0.000000123159 -503.286101793628 -0.000000001584 -503.286101793693 -0.000000000064 -503.286101793709 -0.000000000016 -503.286101793702 0.000000000007 -503.286101794 16 5.014280161926e+02 -2.543558730635e+03 8.526000677395e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.59948081e-01 -3.87763490e-01 2.85709695e-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 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019962776 0.015512864 -0.018208813 0.002632335 -0.001175679 -0.004572697 0.022297632 0.008811890 0.004751705 -0.015828221 -0.017250075 -0.008209651 0.006516861 -0.007837105 -0.004416373 0.015866991 -0.005613324 0.006212365 -0.006682956 0.004244455 -0.004647190 -0.003811983 -0.004022751 0.007158569 0.000278474 0.008645632 -0.007023268 -0.006764866 -0.003369841 0.009414536 -0.000925570 0.009505942 -0.005100898 -0.010669238 0.007993071 0.003994299 0.005127729 0.000874045 -0.004729291 0.001587712 -0.006517104 0.003246829 -0.001113375 -0.002834567 0.012360340 0.008806847 -0.006796139 -0.000139586 -0.001644555 -0.003598411 0.011029000 0.005972656 0.002980493 0.000979853 0.000108312 -0.006194287 0.001854927 -0.000694058 0.002086710 -0.006195853 0.004847964 0.000309423 0.003712445 -0.004611995 0.003479048 0.002823627 0.002563372 -0.000181391 -0.006356540 0.002043912 -0.006818140 0.001861797 0.005354947 -0.000383625 -0.003388034 -0.004633564 -0.001893778 0.004916119 -0.001132115 0.006054372 -0.003137203 -0.005530471 0.003988274 0.001808988 0.022297632 0.007262700 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -503.299271860313 -503.299400932279 -0.000129071967 -503.299400746999 0.000000185281 -503.299428683744 -0.000027936746 -503.299428464791 0.000000218953 -503.299429026994 -0.000000562202 -503.299429064261 -0.000000037268 -503.299429070421 -0.000000006160 -503.299429070962 -0.000000000540 -503.299429070963 -0.000000000001 -503.299429070967 -0.000000000004 -503.299429071 11 5.005885276291e+02 -2.518676907047e+03 8.406968031933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491460. IVT= 89742 IEndB= 89742 NGot= 402653184 MDV= 334952437 LenX= 334952437 LenY= 334928892 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 -18.751267 -9.946842 -9.938582 -9.905088 -9.897989 -9.896852 -9.896662 -9.896272 -9.896207 -9.890274 -9.884686 -9.880389 -0.920327 -0.767603 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0.05503 -0.01077 0.69071 -0.04973 -0.10387 0.09360 -0.07622 0.10240 -0.19826 -0.36850 -0.70062 -0.29260 -0.00966 3.00893 -2.11036 -1.06174 -0.60289 0.68776 -0.40656 0.12827 0.32828 0.17024 -0.23943 0.11648 -0.38879 -0.58515 0.09778 0.18774 0.31857 0.87496 -0.12279 0.61682 0.55526 -0.30949 0.39921 -0.70451 -0.00830 -0.74774 -1.77231 -1.45556 -0.29748 1.09069 1.21447 2.51332 0.38232 1.67928 0.58193 -0.02328 -2.11572 -0.12429 -0.09726 0.02730 0.09472 -0.00993 -0.07653 -0.00656 -0.01149 -0.01053 -0.05518 -0.04375 -0.03906 -0.00508 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|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 1.13240 0.85938 0.94275 0.92360 1.14870 1.08000 1.17912 0.34545 0.27409 0.40415 1.17424 0.81415 0.72207 0.69199 0.86600 0.90394 0.91405 0.09371 0.19609 0.19946 1.17451 0.81413 0.74900 0.51028 0.79814 0.86320 0.86140 0.04051 0.01062 0.11155 1.17444 0.81419 0.74717 0.59909 0.87904 0.77991 0.91521 0.08687 0.07454 0.15960 1.17443 0.81401 0.75839 0.38735 0.86800 0.90533 0.79799 -0.06082 -0.20052 0.08628 1.17425 0.81434 0.72751 0.67975 0.88064 0.90557 0.92513 0.15265 0.19530 0.23752 1.17424 0.81429 0.72701 0.68984 0.92553 0.87122 0.91631 0.22503 0.14518 0.20904 1.17441 0.81406 0.75224 0.54857 0.87583 0.92467 0.80707 0.10502 0.22232 0.21310 1.17440 0.81403 0.75467 0.55244 0.89336 0.90617 0.80884 0.16064 0.06312 0.24665 1.17442 0.81416 0.75559 0.51485 0.88586 0.90919 0.80744 0.15196 -0.01318 0.22154 1.17442 0.81415 0.75535 0.51946 0.87245 0.92968 0.80064 0.02591 0.16060 0.17585 1.17442 0.81418 0.75459 0.53216 0.88590 0.91233 0.80460 0.13625 0.04655 0.18611 0.50841 0.26375 0.51254 0.28817 0.51662 0.30285 0.51700 0.28852 0.51328 0.29647 0.50838 0.28019 0.51253 0.26458 0.50799 0.26841 0.50925 0.29127 0.50958 0.25770 0.50834 0.27105 0.51700 0.25617 0.51323 0.22604 0.51659 0.26178 0.51659 0.26180 0.51634 0.25899 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289645 -0.575696 0.066654 -0.230052 0.469552 -0.692653 -0.697691 -0.437294 -0.374316 -0.221816 -0.228515 -0.247089 0.227841 0.199284 0.180533 0.194480 0.190249 0.211424 0.222892 0.223592 0.199473 0.232723 0.220609 0.226837 0.260724 0.221626 0.221609 0.224664 0.00000 4.91809659e-01 -2.64333917e-01 4.53962433e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2501 -0.6719 1.1539 1.8291 -68.2011 -66.9642 -75.1497 -0.5516 -0.5994 -1.0232 1.9039 3.1408 -5.0447 -0.5516 -0.5994 -1.0232 -24.9825 1.9926 -4.1123 -16.6660 9.9075 22.1162 -6.8549 0.1322 -1.0211 3.2472 -2950.0932 -691.4317 -239.4610 -14.8205 0.7934 -34.0763 -4.5953 58.0353 2.4449 -600.6586 -546.2573 -162.0028 2.4543 15.6891 0.8208 0 -503.2994291 5.11E-9 2.687E-5 1.4154873,2.3351268,-3.7506141,-0.4101243,-0.4456351,-0.7606964 C01 [X(C11H16O1)] 0.4918097 -0.2643339 0.4539624 @ -0.000040928 0.000036117 -0.000050342 -0.000001821 -0.000017450 -0.000007208 0.000072014 0.000003087 0.000036645 0.000012166 -0.000089559 0.000069277 -0.000042851 0.000011982 0.000030737 -0.000057692 0.000086408 -0.000060805 0.000004486 -0.000066115 0.000009292 0.000032897 -0.000027822 -0.000015248 0.000039609 -0.000011999 -0.000005953 -0.000014016 0.000000228 0.000011878 -0.000014982 0.000017717 0.000011073 -0.000001299 -0.000004755 0.000002786 0.000015801 -0.000004938 -0.000007361 0.000001319 0.000010547 -0.000018782 0.000009529 0.000025566 -0.000003681 -0.000025330 0.000021801 -0.000013119 0.000001507 0.000013921 -0.000030142 0.000023258 -0.000025025 0.000011569 0.000025440 -0.000008308 0.000005225 0.000009055 -0.000007402 0.000011024 -0.000012636 -0.000005826 0.000007345 -0.000015802 0.000012675 -0.000011454 0.000000116 0.000031826 -0.000005505 -0.000001151 0.000004385 0.000001691 -0.000010714 0.000001878 -0.000000804 -0.000000809 -0.000000810 0.000003015 -0.000005540 -0.000002307 0.000006883 -0.000001627 -0.000005823 0.000011963 148.1171 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000106442 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16890.inp" -scrdir="/scratch/" chk=000106442-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 000106442 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 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000161 0.000039 0.058680 0.019716 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.940491e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 674.0921437326 152 352 152 45 45 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 28 28 28 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 0 148.1171 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.434908 0.000000 1.480743 3.782039 0.000000 1.467821 1.542683 2.479480 0.000000 3.096445 1.522238 4.310389 2.572165 0.000000 2.503349 4.539512 1.542593 3.083337 5.420251 0.000000 2.398175 4.771936 1.533545 3.752325 5.048172 2.558808 0.000000 4.364685 2.555003 5.441217 3.579277 1.418882 6.504569 6.268954 0.000000 3.136258 2.561293 4.221346 3.267274 1.420484 5.567386 4.522790 2.439541 0.000000 5.354175 3.860344 6.306011 4.789268 2.466102 7.525330 6.930978 1.414413 2.824533 0.000000 4.405832 3.860669 5.285384 4.557243 2.461994 6.728310 5.398398 2.817393 1.412782 2.442914 0.000000 5.375455 4.375084 6.243267 5.193478 2.852907 7.627374 6.557129 2.449481 2.453527 1.413522 1.415047 0.000000 2.558424 1.107063 4.024902 2.146748 2.174980 4.707391 4.801394 3.341329 2.812264 4.547578 4.169896 4.883043 0.000000 3.369231 1.107077 4.612737 2.157663 2.163709 5.146846 5.748613 2.636751 3.456901 4.046006 4.619902 4.860573 1.780752 0.000000 2.111480 3.972352 1.114678 2.661953 4.259666 2.180973 2.177590 5.175881 4.233451 5.927872 5.122094 5.908207 4.480420 4.724663 0.000000 2.124672 2.182339 2.885797 1.111535 3.506977 2.905162 4.252486 4.411119 4.306015 5.713555 5.629761 6.231600 2.545206 2.393191 3.214121 0.000000 2.126824 2.196636 2.632157 1.113039 2.756707 3.296066 3.994854 3.435561 3.497033 4.531386 4.575330 5.015221 3.079516 2.604162 2.331656 1.804377 0.000000 3.455527 5.570302 2.187175 4.084706 6.340504 1.105768 2.805828 7.376015 6.395806 8.311379 7.451924 8.349108 5.783308 6.179346 2.542688 3.943595 4.114389 0.000000 2.816248 4.331014 2.206313 2.831206 5.347174 1.104868 3.524642 6.282344 5.767932 7.399496 6.965125 7.703874 4.640327 4.719617 2.520557 2.382618 2.918336 1.785325 0.000000 2.745813 4.736154 2.184268 3.455805 5.758029 1.105037 2.821131 6.953880 5.863884 8.032707 7.106289 8.103475 4.649869 5.349590 3.099737 3.123333 3.964054 1.793409 1.792607 0.000000 3.379861 5.762301 2.183462 4.618889 6.012169 2.820695 1.104945 7.155564 5.484008 7.754574 6.241179 7.351444 5.861993 6.695770 2.533918 5.040286 4.698192 2.615623 3.828500 3.191396 0.000000 2.618365 4.699708 2.178094 3.945677 4.646345 3.513042 1.103459 5.825887 3.868726 6.301292 4.547906 5.753369 4.759605 5.748842 2.507808 4.676555 4.124391 3.817384 4.362812 3.823412 1.794793 0.000000 2.655780 4.976841 2.177016 4.086913 5.412522 2.812046 1.104788 6.740598 4.867845 7.476222 5.839129 7.089688 4.760092 5.956587 3.096984 4.439410 4.582956 3.158105 3.832520 2.623287 1.794482 1.790552 0.000000 4.823387 2.754753 5.885048 3.749512 2.178644 6.749040 6.901829 1.097721 3.435513 2.177104 3.915094 3.441271 3.614133 2.380175 5.601831 4.364284 3.549135 7.640412 6.351039 7.205247 7.769660 6.593268 7.364258 0.000000 2.600647 2.752920 3.675453 3.183993 2.171297 5.022417 3.738830 3.428505 1.094785 3.919254 2.183033 3.447843 2.688621 3.805431 3.928280 4.156280 3.634322 5.842067 5.393803 5.184646 4.755730 3.100674 3.929851 4.335665 0.000000 6.344994 4.733102 7.251198 5.653835 3.455375 8.417944 7.940788 2.179040 3.920763 1.096252 3.438680 2.180008 5.467417 4.725926 6.791775 6.509469 5.294892 9.181809 8.207407 8.971818 8.724871 7.323273 8.526040 2.503246 5.015476 0.000000 4.879835 4.736015 5.616937 5.303864 3.451848 7.118842 5.426977 3.913782 2.176090 3.437318 1.096401 2.179496 4.905446 5.586549 5.504399 6.380732 5.363302 7.760649 7.502740 7.454928 6.200853 4.448967 5.825090 5.011482 2.512953 4.346411 0.000000 6.375494 5.471140 7.152415 6.255329 3.948960 8.578197 7.352662 3.444242 3.447122 2.181830 2.183633 1.096056 5.958928 5.935685 6.759767 7.305058 6.019918 9.240880 8.689884 9.082710 8.078563 6.469919 7.915243 4.347635 4.355062 2.514893 2.514061 0.000000 C11H16O 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 0 148.1171 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,4,3,5,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28OCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s1;s1s2;s2;s3;s3;s5;s5;s8;s9;s10s11;s2;s2;s3;s4;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8610287 0.4491590 0.3897393 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= 5460 NPrTT= 27328 LenC2= 5120 LenP2D= 17390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.09D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 150 150 150 150 150 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -503.056387540980 -503.139737091286 -0.083349550306 -503.289673192230 -0.149936100944 -503.293069893771 -0.003396701541 -503.299317696665 -0.006247802894 -503.299406342258 -0.000088645593 -503.299426679730 -0.000020337472 -503.299428826461 -0.000002146732 -503.299405693425 0.000023133036 -503.299405795246 -0.000000101820 -503.299405815325 -0.000000020079 -503.299405893819 -0.000000078494 -503.299405896581 -0.000000002762 -503.299405896610 -0.000000000029 -503.299405896625 -0.000000000015 -503.299405896626 -0.000000000001 -503.299405897 16 5.005886547036e+02 -2.518677132165e+03 8.406969278321e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409913. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.53D-15 1.15D-09 XBig12= 1.92D+02 7.14D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.53D-15 1.15D-09 XBig12= 3.81D+01 1.42D+00. 84 vectors produced by pass 2 Test12= 5.53D-15 1.15D-09 XBig12= 1.55D-01 4.49D-02. 84 vectors produced by pass 3 Test12= 5.53D-15 1.15D-09 XBig12= 1.86D-05 6.15D-04. 39 vectors produced by pass 4 Test12= 5.53D-15 1.15D-09 XBig12= 3.71D-09 7.12D-06. 3 vectors produced by pass 5 Test12= 5.53D-15 1.15D-09 XBig12= 2.36D-13 3.78D-08. 1 vectors produced by pass 6 Test12= 5.53D-15 1.15D-09 XBig12= 1.50D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 379 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.646 5.035 126.112 -15.083 4.536 84.465 221.592 9.314 232.767 -42.674 15.469 148.651 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1024.800S 2017-07-31T13:20:46.000+02:00 -18.75127 -9.94684 -9.93858 -9.90508 -9.89799 -9.89685 -9.89667 -9.89627 -9.89620 -9.89027 -9.88468 -9.88039 -0.92033 -0.76760 -0.71672 -0.68878 -0.66301 -0.64028 -0.61839 -0.56080 -0.53557 -0.51572 -0.50891 -0.45152 -0.44059 -0.41314 -0.40196 -0.39494 -0.39307 -0.37297 -0.36198 -0.35057 -0.34433 -0.33861 -0.33663 -0.31846 -0.30877 -0.30372 -0.29683 -0.28624 -0.28554 -0.25388 -0.21665 -0.20911 -0.19670 -0.02835 -0.02738 0.06980 0.09109 0.09351 0.10220 0.10837 0.11124 0.11804 0.13393 0.13676 0.14337 0.14556 0.14980 0.15899 0.16278 0.16670 0.17254 0.17601 0.18675 0.19807 0.20067 0.20786 0.21267 0.22199 0.23798 0.24822 0.26969 0.27909 0.28302 0.28924 0.29507 0.30032 0.30635 0.31374 0.32929 0.34128 0.34945 0.35312 0.36135 0.36743 0.36948 0.37908 0.38438 0.39398 0.40280 0.41086 0.41540 0.42321 0.43076 0.44896 0.47693 0.48643 0.49639 0.51155 0.52993 0.54231 0.56917 0.61832 0.62872 0.64120 0.65032 0.67468 0.72223 0.76485 0.82245 0.84748 0.88174 0.90821 0.91635 0.92156 0.94640 0.95639 0.97190 0.98058 1.00894 1.02739 1.04318 1.05779 1.07947 1.08602 1.10686 1.11921 1.13689 1.14325 1.14549 1.17651 1.21766 1.26558 1.27283 1.30326 1.33387 1.38010 1.50482 1.74552 22.31955 22.47745 22.52652 22.56430 22.57335 22.63018 22.63617 22.65118 22.67904 22.68875 22.78824 41.54360 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 O C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.289668 -0.575794 0.066775 -0.230063 0.469636 -0.692707 -0.697720 -0.437341 -0.374271 -0.221786 -0.228510 -0.247121 0.227867 0.199291 0.180501 0.194493 0.190263 0.211422 0.222897 0.223592 0.199475 0.232731 0.220606 0.226848 0.260690 0.221608 0.221608 0.224677 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.289668 -0.148637 0.247276 0.154694 0.469636 -0.034795 -0.044908 -0.210493 -0.113581 -0.000178 -0.006903 -0.022444 0.00000 -4.66508842e-01 -2.75457050e-01 -4.73671752e-01 1.44646311e+02 5.03529067e+00 1.26112396e+02 -1.50830325e+01 4.53587289e+00 8.44648556e+01 -12.8595 -8.0030 -0.0005 -0.0002 0.0008 3.7905 19.4684 33.4534 45.7150 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 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 19.1961 33.0877 45.6201 118.3009 137.1785 180.9479 193.7525 243.4739 251.3227 309.2385 348.6441 389.7908 404.4962 451.0642 465.4590 497.5087 569.5509 617.6915 704.8722 753.4369 756.9586 774.3262 853.5284 859.6481 915.1776 919.0510 924.2012 935.6990 972.6037 975.4032 990.5684 992.9111 1014.4659 1029.5457 1066.3273 1084.7754 1118.8473 1145.2875 1169.8165 1174.2837 1188.0475 1188.4813 1216.1145 1231.7288 1312.0778 1324.7121 1330.0619 1337.3747 1370.2165 1380.5775 1384.5492 1390.6797 1439.4119 1455.8272 1457.9289 1465.7524 1471.2714 1476.9673 1485.6749 1489.0344 1591.8716 1614.2053 2922.0408 2925.6898 2973.4541 2981.3407 2989.9684 2995.4384 3047.6553 3076.0130 3084.8372 3091.4650 3096.9610 3110.5725 3121.7201 3135.3959 3151.7099 3163.8499 3.7112 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