Gaussian 09 GINC-KIMIK2072 CBGUSER 000028541 EM64L-G09RevD.01 3-May-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 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15605.inp" -scrdir="/scratch/" chk=000028541.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 000028541 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 16 16 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 15.9949146 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 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 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 7 10 6 6 8 9 11 5 6 12 13 7 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4215 1.4211 1.2313 1.5288 1.5268 1.5242 1.0967 1.5257 1.5231 1.0956 1.0957 1.5242 1.0976 1.0978 1.0962 1.0964 1.0955 1.0954 1.095 1.0951 1.0957 1.0948 1.0943 1.0934 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 6 8 8 9 5 5 5 6 6 12 4 4 4 7 7 14 2 2 3 1 1 1 5 5 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 1 24 24 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 8 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 3 4 4 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 111.5271 111.1136 110.0144 107.7698 110.7606 107.7692 109.3231 113.508 109.6413 109.51 107.7231 107.8854 108.4367 112.6927 110.0047 110.1555 109.482 108.9991 105.2325 121.7868 121.7727 116.3953 108.7558 109.5139 109.6529 110.0516 109.9762 108.8791 111.5165 110.7029 110.8174 107.5376 108.0474 108.0761 110.9597 111.2367 110.9544 107.3663 107.9396 108.2341 110.526 108.3445 110.5316 108.5962 110.17 108.608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 7 8 8 9 9 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 12 12 12 13 13 13 5 5 12 12 13 13 4 4 4 14 14 14 15 15 15 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 16 17 24 25 26 2 4 2 4 2 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 14 15 7 14 15 7 14 15 2 3 2 3 2 3 1 16 17 1 16 17 1 16 17 178.7447 -60.9571 58.455 -61.3567 179.769 60.877 34.7278 -147.6765 -88.3002 89.2954 152.5861 -29.8182 -63.9636 55.7232 175.6278 58.6343 178.3211 -61.7743 178.1777 -62.1355 57.7691 -58.6712 60.7862 -178.6639 178.0939 -62.4487 58.1012 59.4881 178.9455 -60.5046 176.6524 -60.8719 54.6893 56.1403 178.616 -65.8228 -62.7218 59.754 175.3151 -3.0841 179.3199 118.5053 -59.0907 -124.6221 57.7819 179.3398 59.3748 -60.5707 56.571 -63.394 176.6604 -58.0462 -178.0112 62.0432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3946 LenP2D= 13480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.26D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00133 0.00235 0.00415 0.00446 0.00447 0.01401 0.01414 0.02599 0.03630 0.03658 0.04147 0.04653 0.04874 0.05049 0.05381 0.05439 0.05541 0.05603 0.05691 0.05743 0.05903 0.08304 0.09612 0.10188 0.10570 0.11124 0.12010 0.13123 0.13585 0.15436 0.15822 0.15983 0.15997 0.16003 0.16016 0.16070 0.16190 0.16446 0.16659 0.17783 0.21843 0.21923 0.23107 0.24500 0.24776 0.26582 0.29237 0.29632 0.29898 0.30104 0.30233 0.31025 0.33664 0.33942 0.34007 0.34026 0.34076 0.34095 0.34160 0.34188 0.34202 0.34212 0.34260 0.34297 0.34318 0.34330 0.34580 0.38084 0.41962 0.42897 0.87161 RFO step: Lambda=-1.05833593D-08. 1 2 3 0.00157006 0.00000111 0.00000000 0.00000052 0.00000003 0.00000003 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 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 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 2.76976 2.75911 2.38022 2.91064 2.91851 2.94429 2.09536 2.90871 2.89375 2.09843 2.10353 2.89301 2.08634 2.08844 2.10826 2.10815 2.08574 2.08831 2.08839 2.08991 2.08743 2.08793 2.10119 2.08131 2.10108 1.96025 1.94567 1.88337 1.89038 1.93893 1.91842 1.88524 1.99361 1.94695 1.93028 1.89104 1.86063 1.83238 1.95212 1.91597 1.92135 1.91124 1.90554 1.85507 2.11823 2.13164 2.03316 1.87563 1.92012 1.91849 1.93161 1.93740 1.88097 1.91988 1.94586 1.92876 1.88021 1.89861 1.88914 1.95579 1.92096 1.91963 1.88916 1.88482 1.89191 1.94830 1.85695 1.94787 1.90761 1.89502 1.90737 -3.13422 -1.02998 1.03866 -1.06131 -3.14105 1.06294 0.67274 -2.48755 -1.46089 1.66201 2.78551 -0.37478 -0.96645 1.11822 -3.06315 1.13483 -3.06368 -0.96187 -3.06278 -0.97810 1.12371 -1.00513 1.09800 -3.10186 3.14029 -1.03977 1.04356 1.03500 3.13813 -1.06173 -3.04077 -0.91554 1.12069 1.09062 -3.06734 -1.03110 -0.94188 1.18335 -3.06360 0.17904 -2.94370 2.36077 -0.76197 -1.95832 1.20212 -3.12394 1.06228 -1.02559 1.03130 -1.06567 3.12966 -0.99313 -3.09009 1.10523 -0.00003 -0.00003 -0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 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 -0.00001 -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 0.00001 0.00001 -0.00001 0.00007 -0.00004 -0.00003 0.00004 0.00005 0.00012 -0.00006 0.00004 0.00006 0.00001 0.00003 0.00003 0.00002 0.00002 0.00000 0.00004 0.00002 0.00003 0.00001 0.00002 0.00004 0.00002 0.00005 0.00005 -0.00004 -0.00005 0.00001 0.00004 -0.00001 -0.00008 0.00006 -0.00011 0.00024 -0.00021 0.00011 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00001 0.00009 -0.00002 -0.00006 -0.00002 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00007 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00118 -0.00102 -0.00119 -0.00103 -0.00113 -0.00097 -0.00002 0.00000 -0.00003 -0.00004 -0.00001 -0.00005 -0.00002 0.00001 -0.00003 0.00046 0.00044 0.00046 0.00043 0.00041 0.00042 0.00038 0.00036 0.00037 -0.00048 -0.00054 -0.00053 -0.00079 -0.00085 -0.00085 -0.00089 -0.00095 -0.00095 0.00153 0.00136 0.00174 0.00158 0.00187 0.00171 -0.00036 -0.00036 -0.00037 -0.00032 -0.00032 -0.00033 -0.00035 -0.00035 -0.00035 -0.00010 -0.00009 -0.00003 0.00000 0.00005 -0.00005 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00006 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00001 0.00002 -0.00009 0.00008 -0.00005 0.00004 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00007 0.00006 -0.00006 -0.00004 -0.00003 -0.00006 0.00005 0.00001 -0.00001 0.00001 0.00000 0.00004 0.00003 0.00004 -0.00004 -0.00004 -0.00004 0.00003 -0.00002 0.00004 -0.00001 -0.00004 0.00000 -0.00004 -0.00007 -0.00003 0.00001 0.00002 0.00001 -0.00035 -0.00038 -0.00046 -0.00049 -0.00047 -0.00050 -0.00003 -0.00004 -0.00001 0.00005 0.00003 0.00007 0.00011 0.00010 0.00013 0.00027 0.00027 0.00026 0.00020 0.00020 0.00020 0.00019 0.00019 0.00018 -0.00006 -0.00007 0.00000 -0.00006 -0.00007 0.00000 -0.00010 -0.00011 -0.00005 0.00028 0.00031 0.00031 0.00034 0.00033 0.00035 0.00002 -0.00003 0.00008 0.00002 -0.00003 0.00008 -0.00001 -0.00006 0.00005 -0.00008 -0.00008 -0.00004 0.00007 0.00001 -0.00008 0.00002 0.00005 0.00011 -0.00007 0.00003 0.00000 0.00000 0.00001 0.00004 0.00003 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00005 0.00005 -0.00002 -0.00014 0.00008 -0.00001 0.00003 -0.00008 0.00010 -0.00013 0.00022 -0.00023 0.00013 -0.00001 0.00000 -0.00001 -0.00005 0.00002 0.00006 0.00010 -0.00002 -0.00008 -0.00001 0.00007 0.00005 -0.00004 -0.00001 -0.00006 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00006 0.00002 0.00005 -0.00006 -0.00005 -0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00004 0.00000 -0.00002 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00153 -0.00140 -0.00165 -0.00152 -0.00160 -0.00147 -0.00005 -0.00004 -0.00004 0.00001 0.00002 0.00002 0.00010 0.00010 0.00011 0.00073 0.00072 0.00072 0.00063 0.00061 0.00062 0.00057 0.00055 0.00056 -0.00054 -0.00060 -0.00054 -0.00085 -0.00092 -0.00085 -0.00099 -0.00106 -0.00100 0.00181 0.00167 0.00205 0.00192 0.00220 0.00206 -0.00034 -0.00039 -0.00029 -0.00030 -0.00035 -0.00025 -0.00035 -0.00041 -0.00030 2.76968 2.75903 2.38018 2.91071 2.91852 2.94421 2.09538 2.90876 2.89386 2.09836 2.10356 2.89300 2.08634 2.08845 2.10830 2.10817 2.08574 2.08831 2.08841 2.08992 2.08745 2.08794 2.10122 2.08132 2.10111 1.96031 1.94572 1.88334 1.89023 1.93901 1.91842 1.88527 1.99353 1.94705 1.93015 1.89126 1.86040 1.83252 1.95211 1.91597 1.92134 1.91119 1.90555 1.85513 2.11833 2.13163 2.03307 1.87562 1.92019 1.91854 1.93157 1.93739 1.88092 1.91989 1.94586 1.92875 1.88022 1.89860 1.88914 1.95585 1.92098 1.91968 1.88910 1.88477 1.89188 1.94833 1.85693 1.94791 1.90760 1.89498 1.90736 -3.13424 -1.03002 1.03863 -1.06130 -3.14103 1.06295 0.67120 -2.48895 -1.46254 1.66049 2.78390 -0.37625 -0.96650 1.11818 -3.06319 1.13484 -3.06366 -0.96184 -3.06268 -0.97799 1.12382 -1.00440 1.09871 -3.10114 3.14092 -1.03916 1.04418 1.03557 3.13868 -1.06117 -3.04131 -0.91615 1.12015 1.08977 -3.06825 -1.03195 -0.94287 1.18229 -3.06460 0.18085 -2.94203 2.36282 -0.76006 -1.95613 1.20418 -3.12428 1.06188 -1.02587 1.03100 -1.06602 3.12941 -0.99348 -3.09050 1.10493 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.005491 0.001570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.231857e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 3 4 4 4 4 5 5 5 7 7 8 8 8 9 9 9 10 10 10 7 10 6 6 8 9 11 5 6 12 13 7 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4657 1.4601 1.2596 1.5402 1.5444 1.5581 1.1088 1.5392 1.5313 1.1104 1.1131 1.5309 1.104 1.1052 1.1156 1.1156 1.1037 1.1051 1.1051 1.1059 1.1046 1.1049 1.1119 1.1014 1.1118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 6 8 8 9 5 5 5 6 6 12 4 4 4 7 7 14 2 2 3 1 1 1 5 5 16 3 3 3 18 18 19 3 3 3 21 21 22 1 1 1 24 24 25 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 8 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 3 4 4 5 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 112.3143 111.4787 107.9089 108.3105 111.0922 109.9176 108.0162 114.2256 111.5522 110.5967 108.3484 106.6064 104.9878 111.8483 109.7768 110.0854 109.5059 109.1792 106.2875 121.3654 122.1342 116.4913 107.4659 110.0149 109.9212 110.6729 111.0046 107.7719 110.0009 111.4896 110.5096 107.7283 108.7825 108.2395 112.0587 110.0631 109.9868 108.2406 107.992 108.3986 111.6292 106.3953 111.6047 109.2982 108.5764 109.2841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 7 8 8 9 9 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 6 6 6 12 12 12 13 13 13 5 5 12 12 13 13 4 4 4 14 14 14 15 15 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 16 17 24 25 26 2 4 2 4 2 4 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 7 14 15 7 14 15 7 14 15 2 3 2 3 2 3 1 16 17 1 16 17 1 16 -179.5774 -59.0136 59.511 -60.8084 -179.9686 60.902 38.5449 -142.5262 -83.7027 95.2263 159.5977 -21.4733 -55.3737 64.0695 -175.5055 65.021 -175.5359 -55.1108 -175.4841 -56.0409 64.3841 -57.5896 62.9107 -177.7235 179.9253 -59.5744 59.7914 59.3011 179.8015 -60.8327 -174.2233 -52.4568 64.2109 62.488 -175.7455 -59.0778 -53.9655 67.801 -175.5314 10.2584 -168.6616 135.2621 -43.6579 -112.2037 68.8763 -178.9888 60.864 -58.7617 59.089 -61.0582 179.3161 -56.9022 -177.0493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.063037 0.000000 6.312253 2.415833 0.000000 3.766460 2.410572 2.593721 0.000000 2.395249 2.802991 3.945572 1.525678 0.000000 4.944631 1.231266 1.528777 1.523120 2.549784 0.000000 1.421510 4.314805 5.131807 2.538732 1.524206 3.905738 0.000000 7.388995 2.848192 1.526825 3.843084 5.007519 2.519916 6.324238 0.000000 6.931738 3.215966 1.524247 3.362175 4.667373 2.501112 5.740689 2.510853 0.000000 1.421075 6.431317 7.477929 4.886655 3.683098 6.201400 2.350030 8.635427 8.030690 0.000000 6.359525 3.230656 1.096701 2.633311 4.112952 2.136187 5.071936 2.134476 2.152291 7.404030 0.000000 4.063197 3.082557 2.815807 1.095567 2.156764 2.129815 2.754150 4.273428 3.094497 5.012982 2.805391 0.000000 4.087058 3.116551 2.808510 1.095651 2.155152 2.131989 2.803802 3.939956 3.822094 5.067754 2.439497 1.777628 0.000000 2.618740 2.796670 4.244012 2.162880 1.097567 2.811695 2.154931 5.026972 5.215378 3.961855 4.424931 3.066958 2.489337 0.000000 2.622911 2.680035 4.220557 2.164954 1.097780 2.767018 2.148903 5.243550 4.694172 3.949099 4.624667 2.533485 3.066320 1.744394 0.000000 2.064810 4.793626 5.286046 2.785372 2.161175 4.222790 1.096222 6.438903 6.052468 2.611719 5.011523 3.088036 2.603801 2.512362 3.061108 0.000000 2.066637 4.720194 5.271152 2.793668 2.160319 4.193346 1.096357 6.614379 5.604854 2.594098 5.200755 2.558787 3.181217 3.064383 2.495290 1.783668 0.000000 7.650638 2.708922 2.181378 4.308815 5.283232 2.818460 6.706732 1.095547 2.766513 8.965814 3.062673 4.730709 4.626400 5.275858 5.306519 6.972188 6.994354 0.000000 7.249306 2.964518 2.171110 3.933076 4.951907 2.740979 6.257948 1.095432 3.467718 8.500922 2.489454 4.591657 3.838303 4.750323 5.321896 6.260036 6.713948 1.767328 0.000000 8.332402 3.918727 2.172192 4.674452 5.957307 3.475134 7.192689 1.094958 2.780700 9.527763 2.462425 4.968209 4.656340 6.029877 6.233014 7.234710 7.411703 1.772688 1.772917 0.000000 6.464104 3.596901 2.171837 3.111769 4.382061 2.744344 5.233324 3.469935 1.095135 7.445114 2.497099 2.507237 3.636993 5.124044 4.402471 5.578187 4.916618 3.784741 4.314994 3.775584 0.000000 7.139990 3.066934 2.175718 3.829033 4.900090 2.765735 6.089328 2.792052 1.095687 8.310444 3.073168 3.620948 4.488435 5.412439 4.691025 6.557755 5.964634 2.599130 3.785757 3.178184 1.765264 0.000000 7.938135 4.189159 2.171511 4.296382 5.681396 3.463211 6.694964 2.752759 1.094793 8.992942 2.503345 3.993303 4.583179 6.204473 5.771478 6.914114 6.526448 3.090565 3.769478 2.571994 1.771010 1.774762 0.000000 2.075443 6.735132 7.612995 5.062351 4.017180 6.419978 2.629012 8.886588 7.971410 1.094298 7.536892 4.949250 5.330023 4.545034 4.165638 3.010744 2.392085 9.214506 8.878163 9.733484 7.264269 8.251018 8.907940 0.000000 2.047655 7.071126 8.344830 5.775956 4.442676 6.991651 3.286287 9.431860 8.913312 1.093353 8.340199 5.966330 6.004499 4.568721 4.563995 3.598741 3.589481 9.688665 9.257883 10.369719 8.364842 9.111070 9.909308 1.776513 0.000000 2.075528 6.807356 7.634358 5.064825 4.029053 6.453417 2.625324 8.771355 8.303306 1.094318 7.412945 5.245856 5.007636 4.207699 4.545038 2.407265 2.975364 9.216526 8.554494 9.611927 7.735099 8.705042 9.205076 1.794669 1.776660 0.000000 3.9370821 0.4145161 0.3985016 -9.90858 -9.90402 -9.89134 -9.88529 -9.87884 -0.96586 -0.94894 -0.74023 -0.72141 -0.65902 -0.62310 -0.60075 -0.55887 -0.52680 -0.46468 -0.44507 -0.44096 -0.42494 -0.41285 -0.40541 -0.39229 -0.37958 -0.36463 -0.35358 -0.34408 -0.33855 -0.31802 -0.31187 -0.30609 -0.29693 -0.29517 -0.28949 -0.25760 -0.19936 -0.19647 -0.05620 0.06413 0.07272 0.09291 0.10319 0.10700 0.11459 0.12628 0.13351 0.14725 0.15889 0.16458 0.16783 0.17499 0.17738 0.18413 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123 124 125 126 127 128 129 130 131 132 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 -18.75372 -18.75331 -9.98176 -9.93422 -9.92755 -9.90858 -9.90402 -9.89134 -9.88529 -9.87884 -0.96586 -0.94894 -0.74023 -0.72141 -0.65902 -0.62310 -0.60075 -0.55887 -0.52680 -0.46468 -0.44507 -0.44096 -0.42494 -0.41285 -0.40541 -0.39229 -0.37958 -0.36463 -0.35358 -0.34408 -0.33855 -0.31802 -0.31187 -0.30609 -0.29693 -0.29517 -0.28949 -0.25760 -0.19936 -0.19647 -0.05620 0.06413 0.07272 0.09291 0.10319 0.10700 0.11459 0.12628 0.13351 0.14725 0.15889 0.16458 0.16783 0.17499 0.17738 0.18413 0.18875 0.19578 0.19637 0.20628 0.20940 0.22392 0.23378 0.23583 0.23855 0.24465 0.24497 0.26929 0.28509 0.29386 0.30053 0.30614 0.32529 0.33639 0.34065 0.35302 0.36462 0.36791 0.38178 0.41355 0.42980 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-0.04057 0.06367 0.00488 -0.01577 0.05124 -0.11534 0.04800 -0.00070 0.01643 -0.02878 -0.00849 -0.01613 -0.04363 0.00776 0.01580 0.02060 -0.00540 -0.01422 -0.03225 -0.01434 0.00703 -0.02536 0.00650 -0.00957 0.05745 -0.00002 0.00882 0.03800 0.00943 0.02890 0.03714 0.04916 0.09022 0.06737 0.02901 0.02212 0.06197 0.01554 -0.13189 -0.06151 -0.02925 -0.07333 0.02975 0.11139 0.05623 0.04717 0.29832 -0.01972 0.02981 -0.06349 0.08427 0.35629 -0.66068 0.48585 -0.29799 0.12016 0.68980 0.08243 -0.33761 0.38483 -0.34226 -0.22201 0.06206 0.15138 0.45730 -0.13625 0.00658 0.05508 0.02497 0.00942 0.14864 0.00922 0.02063 0.01618 0.00048 0.00288 0.00181 -0.00042 -0.00239 0.00613 0.00610 -0.00054 0.00000 0.00012 -0.00072 0.00430 -0.00001 -0.00002 -0.00003 -0.00004 0.00003 -0.00028 -0.00223 0.00096 0.00215 -0.00107 -0.00063 0.01446 0.02025 -0.01150 0.01625 -0.04674 -0.00314 0.04662 -0.06593 0.00485 0.03146 -0.07626 -0.04083 -0.07135 0.02049 0.01049 0.01668 0.04096 -0.01140 -0.00829 -0.03798 -0.02070 -0.11518 0.18895 0.01187 -0.00794 0.45222 -0.14639 -0.04947 -0.70083 0.43665 -0.41054 -0.11452 -0.17963 0.32590 0.11112 -0.32135 0.98567 -0.06746 -0.18653 0.80362 -1.56385 0.25627 -0.05727 0.03305 -0.09749 -0.01663 -0.14064 -0.35606 -0.03920 0.28228 0.39847 -0.01607 -0.07538 -0.14166 0.02489 0.08470 0.00786 -0.01852 0.02463 0.36755 0.07075 -0.05222 0.17039 -0.01229 0.12775 0.07624 0.17310 0.24439 0.17684 0.10237 0.04772 0.20136 0.03112 -0.20150 -0.23804 -0.63860 0.21290 0.17256 -0.43447 0.67356 -0.77219 -1.00484 0.39698 -0.04621 0.44367 0.30328 -0.25801 1.16365 -0.71453 0.37567 -0.15517 -1.18289 -0.25923 0.75529 -0.58360 0.53574 0.43692 -0.24011 -0.34165 0.20656 0.06907 -0.08402 0.05332 0.04836 0.00246 0.23076 -0.01579 -0.09550 -0.15961 0.01641 -0.03973 -0.02719 0.00279 0.00415 0.02453 0.02652 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85946 0.94087 0.89038 0.95014 1.17449 1.32517 0.11905 0.39337 0.45748 1.13249 0.85918 0.97622 0.85314 1.35438 1.05038 0.98282 0.43644 0.23393 0.30200 1.17427 0.81408 0.72730 0.56002 0.87028 0.88627 0.89505 0.04968 0.06701 0.11207 1.17422 0.81414 0.72691 0.62536 0.87491 0.91016 0.91875 0.09138 0.18288 0.21066 1.17422 0.81422 0.72540 0.60221 0.84632 0.90314 0.93992 0.04598 0.13042 0.21044 1.17466 0.81377 0.79327 0.35939 0.94286 0.80895 0.69906 0.03336 0.04790 0.12762 1.17436 0.81416 0.74579 0.58630 0.80226 0.87406 0.93692 0.02064 0.13184 0.18955 1.17422 0.81431 0.72607 0.68555 0.88814 0.90307 0.93254 0.17957 0.16155 0.23802 1.17422 0.81431 0.72775 0.68038 0.92132 0.90534 0.89696 0.22231 0.18951 0.16916 1.17430 0.81431 0.75043 0.64191 0.79186 0.91644 0.95748 0.09842 0.17933 0.18587 0.52063 0.26645 0.51313 0.25440 0.51349 0.25417 0.51347 0.25355 0.51256 0.25084 0.52317 0.29488 0.52284 0.29728 0.51103 0.25165 0.51475 0.26443 0.51488 0.27202 0.51653 0.26891 0.51227 0.25176 0.51373 0.25837 0.51997 0.28101 0.51782 0.24588 0.52005 0.28137 -0.0028 3.9221 -1.9618 4.3854 -55.5088 -66.4852 -62.4100 -1.5461 0.5564 2.7203 5.9592 -5.0172 -0.9420 -1.5461 0.5564 2.7203 -32.1501 -6.5415 2.1882 -2.6262 19.8460 -6.6158 -0.5811 -2.9598 -1.1608 0.7996 -2909.1504 -320.3781 -181.6825 -25.3536 10.9983 9.9518 1.4046 3.1500 -8.1585 -605.4881 -572.6630 -85.1400 -0.4501 -9.4103 -0.6560 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136226 0.000000 6.361797 2.445072 0.000000 3.802661 2.446062 2.611781 0.000000 2.416378 2.861223 3.973319 1.539225 0.000000 4.993604 1.259556 1.540244 1.531306 2.578456 0.000000 1.465694 4.366011 5.153238 2.542989 1.530913 3.925610 0.000000 7.483012 2.903322 1.544409 3.853243 5.088886 2.549421 6.346437 0.000000 6.920253 3.187507 1.558052 3.427754 4.619266 2.505148 5.792369 2.558245 0.000000 1.460058 6.543103 7.576235 4.969022 3.748340 6.293940 2.430039 8.740880 8.137591 0.000000 6.410333 3.295445 1.108819 2.629585 4.152471 2.162159 5.064611 2.186652 2.173856 7.481147 0.000000 4.160739 3.217507 2.739168 1.110443 2.204101 2.156050 2.839826 4.206614 3.155067 5.181475 2.551653 0.000000 4.114870 3.079413 2.900353 1.113138 2.194032 2.135013 2.759628 3.938289 4.025888 5.105371 2.589179 1.763942 0.000000 2.648769 2.667454 4.283041 2.176722 1.104044 2.778247 2.165948 5.115107 5.118665 4.018707 4.583077 3.109956 2.580158 0.000000 2.626309 2.947638 4.239203 2.181503 1.105156 2.872968 2.162573 5.404783 4.536989 4.005220 4.592152 2.540808 3.107608 1.767676 0.000000 2.124208 4.735456 5.337162 2.813621 2.189585 4.211479 1.115645 6.412408 6.207323 2.689709 5.092799 3.223360 2.567892 2.526057 3.096693 0.000000 2.122977 4.900124 5.283454 2.801880 2.193754 4.265132 1.115582 6.634652 5.710815 2.692162 5.076870 2.642632 3.085845 3.102016 2.541633 1.802486 0.000000 7.633054 2.629497 2.183916 4.250265 5.253068 2.760486 6.649171 1.103728 2.842340 8.977382 3.099466 4.703947 4.520945 5.151678 5.416761 6.825984 7.021621 0.000000 7.453985 3.169086 2.203829 3.969035 5.156011 2.852877 6.318481 1.105087 3.528554 8.658981 2.522172 4.501058 3.779922 5.031365 5.663011 6.206590 6.722867 1.783886 0.000000 8.446427 3.950570 2.191459 4.718275 6.049985 3.508785 7.248376 1.105130 2.770345 9.667814 2.560903 4.887413 4.760343 6.163330 6.336461 7.299319 7.430407 1.795828 1.790814 0.000000 6.413652 3.558038 2.223702 3.207668 4.290306 2.752492 5.298039 3.532346 1.105930 7.550310 2.534622 2.630501 3.929714 4.992976 4.100303 5.818933 5.040368 3.851339 4.395097 3.799948 0.000000 7.139985 3.000686 2.197397 3.913736 4.855067 2.766002 6.175742 2.802245 1.104622 8.447371 3.094309 3.811032 4.650457 5.226075 4.593816 6.694709 6.193095 2.638567 3.837701 3.096034 1.791098 0.000000 7.930221 4.181164 2.196612 4.353256 5.644316 3.474520 6.739440 2.802923 1.104885 9.096532 2.512977 3.985110 4.797526 6.156347 5.608728 7.083625 6.583835 3.215456 3.800276 2.559446 1.788497 1.792035 0.000000 2.136561 6.970450 7.735712 5.172081 4.119764 6.576638 2.725299 9.021598 8.150144 1.111902 7.561207 5.144985 5.353682 4.638485 4.273291 3.086312 2.509052 9.323298 9.025654 9.876535 7.441201 8.527554 9.054000 0.000000 2.062187 7.149002 8.413934 5.833847 4.478538 7.055247 3.352208 9.534687 8.934442 1.101381 8.409748 6.101194 6.044152 4.600930 4.580011 3.677907 3.678669 9.676809 9.460858 10.499198 8.356149 9.144487 9.932823 1.805217 0.000000 2.136216 6.851425 7.770615 5.177137 4.115049 6.539228 2.725638 8.856650 8.503844 1.111846 7.571228 5.466209 5.072219 4.270475 4.622134 2.506753 3.092393 9.173135 8.645070 9.775989 7.988341 8.895982 9.422548 1.805602 1.805013 0.000000 3.8177471 0.4038017 0.3926301 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 4278 NPrTT= 21168 LenC2= 3938 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -463.981104113252 -464.078900645341 -0.097796532089 -464.181993952876 -0.103093307535 -463.576511037139 0.605482915737 -464.192882757555 -0.616371720417 -464.257964414624 -0.065081657069 -464.258204365197 -0.000239950573 -464.258262532339 -0.000058167142 -464.258267166493 -0.000004634153 -464.258342963762 -0.000075797269 -464.258343051315 -0.000000087553 -464.258343031456 0.000000019859 -464.258343100382 -0.000000068926 -464.258343104074 -0.000000003692 -464.258343104102 -0.000000000028 -464.258343104104 -0.000000000002 -464.258343104 16 4.625420348166e+02 -2.156666471579e+03 6.930831472646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08756758e-03 1.54305680e+00 -7.71847813e-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 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000044556 -0.025380719 0.011796974 0.001158713 -0.034897167 0.019936999 0.001807733 -0.007461366 -0.007654244 -0.003537099 -0.007109030 0.001751721 -0.002913423 -0.004523500 0.004166458 -0.001311205 0.028243785 -0.012645897 0.017627935 -0.000832863 -0.001335817 0.002647179 -0.005227436 -0.001485436 -0.002860589 0.007511784 0.006861024 -0.012326199 -0.001311672 0.001042462 -0.002380030 0.006823625 -0.004873267 0.001642961 0.010569935 -0.000085007 0.001490911 0.005770528 -0.008174632 -0.000652573 -0.004063879 -0.003038987 0.000337075 -0.000356700 0.004868947 0.000342236 0.005381437 -0.012542484 0.001115882 0.012765571 0.003938511 -0.000117042 -0.002911733 0.004626092 -0.000542691 -0.004869340 -0.004463176 0.005314431 0.003787805 -0.002149998 -0.003717140 0.006729201 0.002351499 0.001715293 -0.004198564 0.004364131 0.005278385 0.002680198 -0.001928700 -0.003070371 0.011756637 0.003372967 -0.003269276 -0.004338996 0.002082232 -0.003825651 0.005462459 -0.010782372 0.034897167 0.008421670 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -464.265654768046 -464.265681855537 -0.000027087491 -464.265681945540 -0.000000090003 -464.265681987467 -0.000000041927 -464.265682005469 -0.000000018002 -464.265682007248 -0.000000001778 -464.265682007462 -0.000000000214 -464.265682007478 -0.000000000016 -464.265682007479 -0.000000000001 -464.265682007 9 4.619017281829e+02 -2.142648008636e+03 6.865291364862e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 402653184 MDV= 364049696 LenX= 364049696 LenY= 364031831 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= 8778 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 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 -18.756440 -18.753622 -9.985239 -9.940118 -9.932369 -9.915510 -9.911073 -9.895694 -9.891109 -9.884457 -0.949374 -0.925587 -0.734299 -0.716053 -0.653043 -0.619709 -0.598719 -0.556551 -0.525440 -0.463430 -0.438418 -0.432833 -0.419051 -0.403376 -0.400396 -0.386770 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2.593788 2.620263 2.658016 2.590211 2.723997 2.850219 2.814362 2.933766 5.138769 5.075701 57.414970 57.395086 57.404329 57.406522 57.392469 57.395741 57.376652 57.380483 105.846772 105.844038 4.619017281829D+02 PT1142.600S Wed May 3 21:35:42 2017 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.242689 -0.180975 -0.156044 -0.529367 -0.392273 0.199152 -0.275876 -0.703028 -0.701266 -0.510343 0.212925 0.232471 0.232337 0.232981 0.236599 0.181956 0.179883 0.237312 0.220819 0.213100 0.214565 0.235966 0.227899 0.199018 0.236295 0.198579 0.00000 -9.91551 -9.91107 -9.89569 -9.89111 -9.88446 -0.94937 -0.92559 -0.73430 -0.71605 -0.65304 -0.61971 -0.59872 -0.55655 -0.52544 -0.46343 -0.43842 -0.43283 -0.41905 -0.40338 -0.40040 -0.38677 -0.37410 -0.36019 -0.34978 -0.34376 -0.33730 -0.31660 -0.31217 -0.30522 -0.29631 -0.29290 -0.28987 -0.25974 -0.19930 -0.19707 -0.06180 0.05250 0.07143 0.08834 0.09787 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0.03107 -0.00705 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13241 0.85937 0.94678 0.90908 0.93318 1.22581 1.24732 0.14601 0.42926 0.43751 1.13254 0.85914 0.97759 0.86604 1.34993 1.04205 0.97378 0.44745 0.23625 0.32073 1.17433 0.81411 0.72547 0.58698 0.86246 0.88164 0.87684 0.05465 0.09348 0.10329 1.17427 0.81416 0.72506 0.64765 0.86943 0.90426 0.90521 0.09359 0.19414 0.19922 1.17425 0.81424 0.72551 0.61079 0.83912 0.91874 0.91740 0.04456 0.15920 0.17615 1.17472 0.81378 0.79357 0.37423 0.93534 0.80918 0.67845 0.02989 0.03615 0.13394 1.17444 0.81418 0.74378 0.61066 0.78844 0.89151 0.89390 0.02383 0.15928 0.16526 1.17425 0.81434 0.72491 0.69551 0.87993 0.90197 0.92378 0.17614 0.17166 0.22951 1.17427 0.81434 0.72618 0.69350 0.91246 0.90856 0.87613 0.22289 0.20500 0.15479 1.17437 0.81434 0.74802 0.65847 0.76606 0.92613 0.93675 0.09418 0.18744 0.19332 0.51635 0.27244 0.50870 0.25905 0.50512 0.26614 0.50888 0.24853 0.51019 0.26353 0.51439 0.30539 0.51486 0.30515 0.50679 0.25059 0.51084 0.27266 0.51048 0.27968 0.51150 0.27443 0.50849 0.25512 0.51015 0.26566 0.51257 0.28962 0.51394 0.25132 0.51252 0.28879 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.266721 -0.205507 -0.173245 -0.526973 -0.379954 0.220741 -0.265282 -0.691998 -0.688114 -0.499076 0.211211 0.232246 0.228744 0.242593 0.226281 0.180218 0.179985 0.242618 0.216496 0.209839 0.214067 0.236398 0.224190 0.197813 0.234740 0.198691 0.00000 -2.35761371e-02 1.49899299e+00 -9.09828182e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0599 3.8101 -2.3126 4.4574 -55.0505 -66.3784 -62.7891 -0.4182 2.4093 2.4751 6.3555 -4.9724 -1.3831 -0.4182 2.4093 2.4751 -36.2190 -5.7402 0.0661 -4.6463 16.8277 -11.8029 0.3669 -4.5430 -1.4605 0.8887 -2948.9815 -303.0595 -209.1483 -10.4786 38.6907 18.3202 -2.9115 15.1478 -8.7587 -608.6091 -594.7079 -88.3590 -0.7327 -3.4225 4.2277 0 -464.265682 1.908E-9 1.446E-5 4.7251847,-3.6968834,-1.0283013,-0.310899,1.7912624,1.8401653 C01 [X(C8H16O2)] -0.0235761 1.498993 -0.9098282 @ -0.000001676 0.000025027 -0.000021210 -0.000000917 0.000003679 -0.000006765 0.000023065 0.000044242 0.000033195 -0.000012548 0.000035034 0.000007511 -0.000001469 -0.000012101 0.000010986 -0.000004120 -0.000031159 0.000010099 -0.000028733 -0.000029198 0.000031298 0.000005018 -0.000023253 -0.000009668 -0.000013187 -0.000021249 -0.000037099 0.000031824 -0.000024235 0.000022374 -0.000004530 -0.000005726 -0.000008637 -0.000000601 -0.000003329 -0.000008166 0.000003714 -0.000012285 -0.000007211 -0.000003648 0.000000704 -0.000004699 0.000003791 0.000003409 0.000001791 0.000003083 0.000005572 -0.000012534 0.000002328 0.000013292 -0.000003854 -0.000002743 0.000001448 0.000003547 -0.000001696 0.000000070 -0.000002705 0.000002880 0.000002130 -0.000001485 -0.000000600 0.000004247 0.000005228 0.000003336 -0.000000155 0.000002898 0.000003669 0.000007258 0.000000370 -0.000003006 0.000012434 -0.000001580 0.000000927 -0.000000135 0.000004745 -0.000004160 0.000004276 -0.000008431 128.08440000000002 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000028541 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C8H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08440000000002 0 1 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12195.inp" -scrdir="/scratch/" chk=000028541-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 000028541 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 16 16 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 15.9949146 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 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 (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| 0.000112 0.000030 0.104665 0.033854 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.778029e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.9514683733 132 304 132 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.136225 0.000000 6.361797 2.445073 0.000000 3.802660 2.446062 2.611781 0.000000 2.416377 2.861223 3.973319 1.539225 0.000000 4.993603 1.259556 1.540245 1.531306 2.578456 0.000000 1.465694 4.366011 5.153238 2.542989 1.530913 3.925610 0.000000 7.483011 2.903322 1.544409 3.853243 5.088886 2.549421 6.346437 0.000000 6.920253 3.187508 1.558052 3.427754 4.619266 2.505149 5.792369 2.558245 0.000000 1.460059 6.543103 7.576235 4.969021 3.748340 6.293940 2.430039 8.740879 8.137591 0.000000 6.410333 3.295445 1.108818 2.629585 4.152471 2.162159 5.064611 2.186652 2.173856 7.481147 0.000000 4.160739 3.217507 2.739167 1.110443 2.204102 2.156051 2.839826 4.206613 3.155066 5.181475 2.551652 0.000000 4.114870 3.079412 2.900352 1.113138 2.194032 2.135013 2.759629 3.938289 4.025888 5.105371 2.589179 1.763942 0.000000 2.648768 2.667454 4.283041 2.176721 1.104044 2.778246 2.165948 5.115107 5.118665 4.018707 4.583076 3.109957 2.580158 0.000000 2.626309 2.947637 4.239203 2.181503 1.105156 2.872967 2.162573 5.404782 4.536988 4.005220 4.592151 2.540809 3.107608 1.767676 0.000000 2.124207 4.735455 5.337162 2.813620 2.189584 4.211478 1.115645 6.412408 6.207323 2.689709 5.092798 3.223360 2.567892 2.526057 3.096692 0.000000 2.122977 4.900124 5.283453 2.801880 2.193754 4.265131 1.115581 6.634651 5.710815 2.692162 5.076869 2.642633 3.085845 3.102015 2.541633 1.802485 0.000000 7.633054 2.629498 2.183916 4.250266 5.253069 2.760487 6.649172 1.103728 2.842341 8.977383 3.099466 4.703947 4.520945 5.151678 5.416761 6.825984 7.021621 0.000000 7.453984 3.169086 2.203829 3.969035 5.156011 2.852877 6.318482 1.105088 3.528554 8.658981 2.522172 4.501058 3.779922 5.031365 5.663011 6.206589 6.722867 1.783886 0.000000 8.446427 3.950571 2.191459 4.718275 6.049985 3.508785 7.248376 1.105130 2.770345 9.667814 2.560903 4.887412 4.760342 6.163329 6.336461 7.299319 7.430407 1.795828 1.790814 0.000000 6.413652 3.558039 2.223702 3.207668 4.290307 2.752492 5.298039 3.532346 1.105930 7.550310 2.534623 2.630501 3.929715 4.992977 4.100303 5.818932 5.040368 3.851340 4.395097 3.799948 0.000000 7.139985 3.000687 2.197397 3.913736 4.855067 2.766002 6.175743 2.802245 1.104622 8.447372 3.094310 3.811031 4.650457 5.226075 4.593816 6.694709 6.193095 2.638567 3.837701 3.096034 1.791099 0.000000 7.930220 4.181164 2.196612 4.353256 5.644316 3.474520 6.739440 2.802923 1.104885 9.096532 2.512977 3.985110 4.797526 6.156347 5.608728 7.083625 6.583834 3.215456 3.800276 2.559446 1.788496 1.792034 0.000000 2.136561 6.970450 7.735712 5.172080 4.119764 6.576638 2.725299 9.021597 8.150143 1.111902 7.561207 5.144985 5.353682 4.638485 4.273291 3.086312 2.509052 9.323298 9.025653 9.876535 7.441201 8.527554 9.054000 0.000000 2.062187 7.149002 8.413934 5.833846 4.478537 7.055247 3.352208 9.534686 8.934442 1.101381 8.409748 6.101194 6.044152 4.600931 4.580011 3.677907 3.678669 9.676809 9.460858 10.499198 8.356149 9.144487 9.932823 1.805217 0.000000 2.136216 6.851424 7.770615 5.177137 4.115049 6.539227 2.725638 8.856650 8.503844 1.111846 7.571228 5.466210 5.072219 4.270475 4.622134 2.506753 3.092393 9.173136 8.645070 9.775989 7.988341 8.895982 9.422548 1.805602 1.805013 0.000000 C8H16O2 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 0 128.08440000000002 AuxInfo=1/0/N:8,9,10,5,4,7,3,6,2,1/E:(1,2)/CRV:8.3,9.1/rA:26OO1CCCC3CCCCHHHHHHHHHHHHHHHH/rB:;;;s4;s2s3s4;s1s5;s3;s3;s1;s3;s4;s4;s5;s5;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 3.8177467 0.4038017 0.3926301 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= 4278 NPrTT= 21168 LenC2= 3938 LenP2D= 13418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 3.34D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.001497890666 -464.091840704823 -0.090342814157 -464.174278773643 -0.082438068820 -463.659925015257 0.514353758385 -464.217893205196 -0.557968189939 -464.263948178270 -0.046054973073 -464.265669214571 -0.001721036301 -464.265731771800 -0.000062557229 -464.265739420473 -0.000007648674 -464.265656046491 0.000083373982 -464.265656070506 -0.000000024014 -464.265656121227 -0.000000050721 -464.265656169890 -0.000000048663 -464.265656174534 -0.000000004644 -464.265656174698 -0.000000000163 -464.265656174720 -0.000000000022 -464.265656174711 0.000000000009 -464.265656175 17 4.619018509450e+02 -2.142648223418e+03 6.865292479251e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 402653184 MDV= 364049472 LenX= 364049472 LenY= 364031607 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= 8778 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714898. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 4.54D-15 1.23D-09 XBig12= 8.87D+01 3.10D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.54D-15 1.23D-09 XBig12= 3.03D+01 1.71D+00. 78 vectors produced by pass 2 Test12= 4.54D-15 1.23D-09 XBig12= 3.79D-02 2.84D-02. 78 vectors produced by pass 3 Test12= 4.54D-15 1.23D-09 XBig12= 2.50D-05 8.93D-04. 32 vectors produced by pass 4 Test12= 4.54D-15 1.23D-09 XBig12= 7.07D-10 2.49D-06. 3 vectors produced by pass 5 Test12= 4.54D-15 1.23D-09 XBig12= 1.23D-14 8.59D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 347 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.871 -0.229 83.835 -0.112 2.695 78.641 145.637 -0.674 148.635 0.527 18.607 135.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT660.900S Wed May 3 21:38:33 2017 -18.75644 -18.75362 -9.98523 -9.94012 -9.93237 -9.91551 -9.91107 -9.89569 -9.89111 -9.88445 -0.94937 -0.92559 -0.73430 -0.71605 -0.65304 -0.61971 -0.59872 -0.55655 -0.52544 -0.46343 -0.43842 -0.43283 -0.41905 -0.40337 -0.40039 -0.38677 -0.37410 -0.36019 -0.34978 -0.34376 -0.33730 -0.31660 -0.31217 -0.30522 -0.29631 -0.29290 -0.28987 -0.25974 -0.19930 -0.19707 -0.06179 0.05250 0.07144 0.08834 0.09788 0.10252 0.10831 0.12078 0.12776 0.14537 0.15448 0.15695 0.16110 0.16801 0.17121 0.17793 0.18173 0.18610 0.18884 0.19201 0.20434 0.21241 0.22707 0.22905 0.23983 0.24095 0.24526 0.26596 0.28132 0.28641 0.29792 0.30953 0.32330 0.32688 0.33831 0.34231 0.35517 0.36333 0.36970 0.40907 0.41989 0.43913 0.45436 0.46726 0.48758 0.49673 0.50779 0.53656 0.54516 0.64837 0.66198 0.73421 0.77591 0.79038 0.84447 0.85357 0.87658 0.88321 0.89911 0.93822 0.94511 0.96968 0.98761 1.00478 1.02789 1.02914 1.05528 1.06347 1.06711 1.10575 1.11248 1.12579 1.14346 1.15404 1.18338 1.21465 1.24313 1.26237 1.33685 1.43842 1.69300 1.72364 22.42042 22.50923 22.53889 22.57360 22.61653 22.62930 22.65732 22.68017 41.53116 41.54903 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 O O C C C C C C C C H H H H H H H H H H H H H H H H -0.266743 -0.205568 -0.172968 -0.527053 -0.380023 0.220781 -0.265201 -0.692039 -0.688262 -0.499050 0.211185 0.232263 0.228757 0.242604 0.226286 0.180204 0.179971 0.242588 0.216490 0.209824 0.214100 0.236427 0.224201 0.197806 0.234739 0.198681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O C C C C C C C C -0.266743 -0.205568 0.038217 -0.066033 0.088867 0.220781 0.094974 -0.023137 -0.013535 0.132177 0.00000 3.36292704e-02 1.36102065e+00 1.10537694e+00 1.17871121e+02 -2.29412767e-01 8.38346437e+01 -1.12162976e-01 2.69466508e+00 7.86407284e+01 -25.3779 -2.6211 -0.0007 -0.0007 -0.0005 2.5177 20.2440 35.0897 52.8649 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.7463 34.7454 52.8049 78.6656 108.8517 116.7609 187.1345 197.6481 216.9197 224.1737 233.3139 249.9737 293.9105 367.0205 407.7041 485.2884 558.4651 631.6732 760.9367 788.6464 861.3006 873.6575 901.4105 921.5272 960.4081 1014.2917 1044.4264 1059.1226 1082.6513 1094.6945 1100.2547 1110.1304 1119.7270 1158.7646 1165.4950 1177.3081 1251.6470 1260.3990 1274.2141 1289.9763 1328.8400 1350.8080 1373.7832 1386.7565 1392.5572 1431.3279 1439.3525 1457.6555 1462.8504 1466.0560 1469.3787 1473.6159 1478.0502 1489.4449 1490.2649 1632.9381 2893.9336 2920.8355 2938.8710 2945.5914 2978.9458 2983.1953 2988.2973 2990.4538 2994.3983 3021.0074 3074.4645 3081.4010 3084.9280 3087.1108 3095.8884 3101.6745 3.6616 1.9427 3.2459 3.6566 2.6242 1.8600 1.0701 2.2249 2.7964 1.2914 1.7201 2.1327 3.2832 2.8032 3.1164 3.1270 2.1506 3.0486 1.2349 3.5241 1.4487 3.2765 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