Gaussian 09 GINC-KIMIK2029 CBGUSER 000065289 EM64L-G09RevD.01 29-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 136.1064 0 1 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24868.inp" -scrdir="/scratch/" chk=000065289.chk nprocshared=4 mem=7GB #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 000065289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 9 3 4 6 9 5 12 13 8 14 15 7 16 17 18 19 20 8 10 21 11 22 23 24 25 26 27 1.23 1.5367 1.5421 1.5348 1.5109 1.534 1.0998 1.0955 1.5028 1.0972 1.0981 1.5065 1.0969 1.0969 1.0963 1.0951 1.0962 1.3435 1.5002 1.087 1.5047 1.095 1.0948 1.0948 1.0905 1.0909 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 6 2 2 2 5 5 12 2 2 2 8 8 14 3 3 3 7 7 16 2 2 2 18 18 19 5 5 8 4 4 7 1 1 2 7 7 7 22 22 23 9 9 9 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 6 9 6 9 9 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 8 10 10 7 21 21 2 11 11 22 23 24 23 24 24 25 26 27 26 27 27 110.6148 110.24 108.9121 109.8684 110.2508 106.8795 112.8021 108.2748 112.8794 107.8269 109.5231 105.1175 114.2519 110.8953 109.8496 108.9073 106.622 105.9013 113.9158 108.1231 109.5979 109.6388 108.547 106.7811 110.8752 112.4961 111.4138 106.3453 107.6167 107.8283 122.0001 116.1168 121.8825 123.9859 116.2685 119.7452 121.6369 121.6379 116.7251 112.1877 110.3192 110.2291 107.7344 107.7167 108.5308 111.7742 111.3361 108.3664 110.95 107.0148 107.1579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 3 3 4 4 6 6 2 2 2 12 12 12 13 13 13 2 2 14 14 15 15 3 3 16 16 17 17 5 5 10 10 5 5 5 8 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 1 11 1 11 1 11 7 16 17 7 16 17 7 16 17 7 21 7 21 7 21 8 10 8 10 8 10 4 21 4 21 22 23 24 22 23 24 25 26 27 25 26 27 55.013 -64.2333 179.8248 176.7291 57.4827 -58.4592 -66.3053 174.4484 58.5065 -40.0689 -163.6015 79.6797 -162.0035 74.4639 -42.2549 80.4544 -43.0783 -159.797 -70.577 48.3661 169.5889 51.5806 170.5237 -68.2535 171.2014 -69.8555 51.3674 121.5413 -58.5733 0.0011 179.8865 -119.3729 60.5125 -41.7101 -163.8503 80.1097 77.7956 -44.3446 -160.3846 -168.3328 69.527 -46.5131 12.8182 -166.9512 137.4153 -42.3541 -108.7256 71.505 13.3076 -166.9668 134.6091 -45.6652 -109.0912 70.6345 1.3235 -178.9147 -178.3864 1.3754 -178.9633 60.9165 -58.9273 0.7627 -119.3575 120.7987 120.9175 -114.3753 3.2311 -58.9679 65.7392 -176.6543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 24150 LenC2= 4722 LenP2D= 16712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.61D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00220 0.00324 0.00494 0.00668 0.00763 0.01162 0.01268 0.01668 0.02900 0.03061 0.03788 0.04081 0.04561 0.04996 0.05310 0.05401 0.05633 0.05724 0.05890 0.06413 0.07018 0.07085 0.07240 0.07274 0.08159 0.08316 0.09504 0.09599 0.10142 0.12049 0.13808 0.15788 0.15834 0.15907 0.16001 0.16003 0.16009 0.16022 0.16063 0.16119 0.16852 0.17350 0.19261 0.23108 0.24809 0.25186 0.26298 0.26928 0.28456 0.28624 0.29343 0.31112 0.31780 0.32064 0.32623 0.33787 0.33898 0.33984 0.34025 0.34052 0.34097 0.34113 0.34199 0.34214 0.34249 0.34256 0.34306 0.34532 0.34684 0.34956 0.35297 0.36689 0.54823 0.89242 RFO step: Lambda=-4.41335132D-07. 1 2 3 0.00230500 0.00000273 0.00000000 0.00000288 0.00000206 0.00000206 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.38107 2.94039 2.93462 2.94905 2.94139 2.92099 2.09464 2.09198 2.86844 2.09159 2.09922 2.87886 2.09668 2.10109 2.08991 2.08927 2.08840 2.57100 2.86520 2.07806 2.88939 2.08608 2.09518 2.09544 2.08664 2.09146 2.08074 1.90651 1.91449 1.95439 1.90905 1.92603 1.85248 1.97013 1.86855 1.93419 1.89933 1.92659 1.86050 1.98699 1.89497 1.90221 1.90340 1.91240 1.85955 1.96768 1.90958 1.93186 1.91094 1.90248 1.83665 1.90928 1.95834 1.93655 1.88034 1.88735 1.88981 2.11313 2.03078 2.13916 2.18083 2.02615 2.07613 2.12173 2.09434 2.06616 1.95070 1.94260 1.93858 1.88651 1.88198 1.85977 1.95811 1.91976 1.90699 1.86881 1.91724 1.89160 1.01701 -1.07258 -3.09497 3.10929 1.01971 -1.00268 -1.12192 3.07168 1.04929 -0.70647 -2.83012 1.43410 -2.80210 1.35744 -0.66153 1.44935 -0.67430 -2.69327 -1.00217 1.08360 -3.08302 1.08856 -3.10886 -0.99228 -3.11675 -1.03098 1.08559 2.45148 -0.73706 0.32369 -2.86485 -1.74299 1.35166 -0.79859 -2.92945 1.33752 1.27317 -0.85769 -2.87389 -2.97396 1.17837 -0.83784 0.21658 -2.91111 2.33555 -0.79214 -1.91839 1.23710 0.27316 -2.88510 2.40325 -0.75501 -1.87938 1.24556 0.01736 -3.13850 -3.10652 0.02080 -3.10899 1.06291 -1.00630 0.01567 -2.09561 2.11837 2.36201 -1.84301 0.23141 -0.73339 1.34477 -2.86399 0.00002 0.00001 0.00004 0.00001 -0.00023 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00005 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00005 0.00000 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00007 0.00001 0.00004 -0.00009 -0.00005 0.00006 0.00003 0.00001 0.00001 -0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00012 -0.00004 -0.00007 0.00000 -0.00005 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00003 -0.00007 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00002 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00005 -0.00005 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00004 0.00006 0.00004 0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00004 0.00002 -0.00003 0.00002 0.00000 0.00005 0.00039 0.00006 -0.00020 -0.00062 -0.00026 0.00001 -0.00002 -0.00004 -0.00002 0.00000 0.00012 -0.00005 0.00000 0.00000 -0.00001 0.00005 0.00004 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00013 -0.00012 0.00005 0.00007 0.00011 -0.00017 -0.00048 0.00025 0.00020 -0.00002 -0.00011 -0.00031 0.00003 0.00031 0.00010 0.00029 -0.00019 -0.00015 0.00014 -0.00016 0.00006 -0.00010 0.00023 0.00011 0.00005 -0.00029 0.00001 0.00012 0.00049 -0.00030 -0.00015 0.00006 -0.00023 -0.00015 0.00013 0.00001 0.00010 -0.00003 -0.00006 0.00006 -0.00007 -0.00002 -0.00001 -0.00003 0.00011 -0.00003 -0.00006 0.00001 0.00006 0.00043 -0.00010 -0.00010 -0.00034 0.00002 -0.00037 -0.00032 -0.00022 -0.00085 -0.00079 -0.00069 -0.00063 -0.00058 -0.00047 0.00137 0.00114 0.00125 0.00148 0.00125 0.00136 0.00137 0.00114 0.00125 0.00233 0.00253 0.00237 0.00218 0.00239 0.00222 0.00235 0.00255 0.00239 0.00355 0.00322 0.00340 0.00306 0.00372 0.00338 -0.00108 -0.00124 -0.00145 -0.00121 -0.00137 -0.00159 -0.00090 -0.00106 -0.00127 -0.00099 -0.00126 -0.00094 -0.00121 -0.00088 -0.00114 0.00151 0.00125 0.00177 0.00151 0.00165 0.00139 -0.00045 -0.00018 -0.00018 0.00009 -0.00074 -0.00069 -0.00075 -0.00101 -0.00095 -0.00101 -0.00193 -0.00173 -0.00150 -0.00159 -0.00140 -0.00116 0.00000 -0.00011 0.00027 0.00009 -0.00020 -0.00002 0.00002 -0.00005 0.00001 0.00005 -0.00001 -0.00002 -0.00003 0.00001 -0.00004 0.00007 0.00000 0.00000 0.00002 0.00000 0.00011 0.00001 -0.00002 -0.00002 -0.00010 -0.00004 0.00015 -0.00003 0.00009 -0.00051 0.00013 0.00033 0.00000 -0.00009 0.00021 -0.00007 0.00015 -0.00015 -0.00003 0.00023 -0.00010 0.00024 0.00012 -0.00031 -0.00020 -0.00006 -0.00005 -0.00003 -0.00002 0.00004 0.00014 0.00014 0.00027 -0.00008 -0.00011 -0.00001 -0.00023 -0.00010 0.00000 0.00010 -0.00002 -0.00006 0.00007 0.00021 -0.00026 0.00007 -0.00004 0.00001 0.00004 -0.00003 -0.00004 0.00007 0.00004 -0.00015 0.00009 0.00047 -0.00023 -0.00023 -0.00004 -0.00031 -0.00036 0.00015 -0.00012 -0.00017 -0.00010 -0.00038 -0.00042 0.00093 0.00069 0.00086 0.00076 0.00053 0.00069 0.00049 0.00026 0.00042 -0.00030 -0.00017 -0.00034 -0.00021 -0.00008 -0.00025 0.00025 0.00039 0.00022 -0.00196 -0.00144 -0.00180 -0.00128 -0.00213 -0.00162 -0.00099 -0.00088 -0.00101 -0.00068 -0.00057 -0.00070 -0.00071 -0.00061 -0.00073 -0.00103 -0.00116 -0.00092 -0.00105 -0.00127 -0.00139 0.00092 0.00102 0.00079 0.00089 0.00097 0.00108 0.00007 0.00020 -0.00004 0.00009 -0.00084 -0.00078 -0.00090 -0.00074 -0.00068 -0.00080 0.00199 0.00251 0.00219 0.00147 0.00199 0.00167 0.00005 0.00028 0.00033 -0.00012 -0.00082 -0.00028 0.00003 -0.00007 -0.00003 0.00003 0.00000 0.00011 -0.00008 0.00001 -0.00004 0.00006 0.00004 0.00004 -0.00004 0.00001 0.00011 0.00002 -0.00003 0.00000 0.00004 -0.00016 0.00021 0.00004 0.00020 -0.00067 -0.00035 0.00059 0.00020 -0.00010 0.00010 -0.00038 0.00018 0.00016 0.00007 0.00052 -0.00029 0.00009 0.00026 -0.00048 -0.00013 -0.00017 0.00018 0.00008 0.00004 -0.00025 0.00015 0.00026 0.00076 -0.00039 -0.00025 0.00005 -0.00045 -0.00025 0.00014 0.00011 0.00008 -0.00009 0.00001 0.00027 -0.00032 0.00006 -0.00005 -0.00002 0.00015 -0.00005 -0.00010 0.00008 0.00011 0.00028 0.00000 0.00037 -0.00056 -0.00021 -0.00041 -0.00063 -0.00057 -0.00069 -0.00092 -0.00086 -0.00073 -0.00095 -0.00089 0.00230 0.00183 0.00210 0.00224 0.00178 0.00205 0.00186 0.00140 0.00167 0.00202 0.00236 0.00203 0.00197 0.00231 0.00198 0.00260 0.00294 0.00261 0.00160 0.00178 0.00160 0.00178 0.00159 0.00177 -0.00207 -0.00213 -0.00246 -0.00189 -0.00195 -0.00228 -0.00161 -0.00167 -0.00201 -0.00202 -0.00241 -0.00186 -0.00225 -0.00215 -0.00253 0.00242 0.00226 0.00256 0.00240 0.00262 0.00247 -0.00038 0.00002 -0.00021 0.00018 -0.00159 -0.00147 -0.00165 -0.00175 -0.00163 -0.00181 0.00006 0.00078 0.00070 -0.00014 0.00059 0.00051 2.38112 2.94067 2.93495 2.94893 2.94057 2.92071 2.09467 2.09191 2.86841 2.09162 2.09922 2.87897 2.09660 2.10110 2.08987 2.08933 2.08845 2.57104 2.86516 2.07807 2.88950 2.08610 2.09516 2.09544 2.08667 2.09130 2.08095 1.90655 1.91469 1.95371 1.90870 1.92662 1.85268 1.97002 1.86865 1.93381 1.89950 1.92675 1.86057 1.98751 1.89468 1.90230 1.90365 1.91192 1.85941 1.96752 1.90976 1.93193 1.91098 1.90223 1.83681 1.90954 1.95910 1.93617 1.88009 1.88740 1.88936 2.11288 2.03092 2.13926 2.18091 2.02605 2.07614 2.12200 2.09402 2.06622 1.95065 1.94257 1.93873 1.88645 1.88188 1.85984 1.95822 1.92005 1.90699 1.86918 1.91668 1.89139 1.01660 -1.07321 -3.09554 3.10860 1.01879 -1.00354 -1.12265 3.07073 1.04840 -0.70417 -2.82829 1.43620 -2.79986 1.35922 -0.65948 1.45121 -0.67290 -2.69160 -1.00015 1.08596 -3.08099 1.09053 -3.10654 -0.99030 -3.11415 -1.02804 1.08820 2.45308 -0.73528 0.32529 -2.86307 -1.74140 1.35342 -0.80066 -2.93158 1.33506 1.27128 -0.85963 -2.87618 -2.97557 1.17670 -0.83984 0.21455 -2.91352 2.33369 -0.79439 -1.92054 1.23457 0.27558 -2.88283 2.40581 -0.75260 -1.87675 1.24802 0.01698 -3.13849 -3.10673 0.02099 -3.11058 1.06144 -1.00794 0.01392 -2.09725 2.11656 2.36207 -1.84223 0.23211 -0.73353 1.34536 -2.86349 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000034 0.008550 0.002305 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.837858e-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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 11 9 3 4 6 9 5 12 13 8 14 15 7 16 17 18 19 20 8 10 21 11 22 23 24 25 26 27 1.26 1.556 1.5529 1.5606 1.5565 1.5457 1.1084 1.107 1.5179 1.1068 1.1109 1.5234 1.1095 1.1118 1.1059 1.1056 1.1051 1.3605 1.5162 1.0997 1.529 1.1039 1.1087 1.1089 1.1042 1.1068 1.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 3 4 4 6 2 2 2 5 5 12 2 2 2 8 8 14 3 3 3 7 7 16 2 2 2 18 18 19 5 5 8 4 4 7 1 1 2 7 7 7 22 22 23 9 9 9 25 25 26 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 4 6 9 6 9 9 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 8 10 10 7 21 21 2 11 11 22 23 24 23 24 24 25 26 27 26 27 27 109.235 109.6922 111.9781 109.3805 110.3534 106.1393 112.8799 107.0602 110.821 108.8234 110.3857 106.599 113.8461 108.5737 108.9887 109.0566 109.5722 106.5442 112.74 109.4111 110.6872 109.4891 109.0043 105.2324 109.3937 112.2046 110.9564 107.7356 108.1371 108.2782 121.0732 116.355 122.5646 124.9524 116.0897 118.9533 121.5663 119.9969 118.3821 111.767 111.3026 111.0724 108.0889 107.8293 106.5567 112.1913 109.9944 109.2624 107.0751 109.85 108.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 4 4 4 6 6 6 9 9 9 3 3 3 6 6 6 9 9 9 3 3 3 4 4 4 9 9 9 3 3 4 4 6 6 2 2 2 12 12 12 13 13 13 2 2 14 14 15 15 3 3 16 16 17 17 5 5 10 10 5 5 5 8 8 8 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 18 19 20 18 19 20 18 19 20 1 11 1 11 1 11 7 16 17 7 16 17 7 16 17 7 21 7 21 7 21 8 10 8 10 8 10 4 21 4 21 22 23 24 22 23 24 25 26 27 25 26 58.2704 -61.4541 -177.3285 178.1495 58.425 -57.4494 -64.2813 175.9942 60.1198 -40.4776 -162.1538 82.1678 -160.5485 77.7753 -37.903 83.0415 -38.6347 -154.313 -57.4203 62.0856 -176.6438 62.3698 -178.1243 -56.8537 -178.5768 -59.0709 62.1997 140.4596 -42.2303 18.5463 -164.1436 -99.8659 77.4442 -45.7561 -167.8452 76.6345 72.9474 -49.1418 -164.662 -170.3951 67.5158 -48.0045 12.409 -166.7944 133.8171 -45.3863 -109.9159 70.8807 15.6507 -165.3039 137.6959 -43.2586 -107.6803 71.3651 0.9946 -179.823 -177.9905 1.1919 -178.1322 60.9003 -57.6565 0.8977 -120.0698 121.3734 135.3333 -105.5967 13.2589 -42.0203 77.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 0 136.1064 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.396951 0.000000 3.442001 1.536701 0.000000 2.719374 1.542132 2.531472 0.000000 3.612050 2.557693 1.534011 2.982205 0.000000 3.395821 1.534823 2.519730 2.518469 3.902168 0.000000 3.568076 2.915412 2.548781 2.514125 1.506460 4.363888 0.000000 3.190884 2.557433 2.867453 1.502811 2.493917 3.861483 1.343537 0.000000 1.230029 1.510887 2.479775 2.504777 3.047517 2.446450 3.441349 3.230737 0.000000 4.695064 4.405728 3.903628 3.899374 2.551393 5.863657 1.500171 2.486912 4.761881 0.000000 2.391436 2.567460 3.015786 3.897999 3.699995 2.992335 4.530495 4.597180 1.504740 5.765257 0.000000 4.359831 2.151995 1.099847 2.782429 2.143802 2.714408 2.922433 3.134978 3.424645 4.197297 3.992394 0.000000 3.868567 2.206933 1.095486 3.506219 2.162516 2.791028 3.471560 3.919522 2.751051 4.705311 2.692115 1.743046 0.000000 2.459496 2.188344 3.474343 1.097160 3.887330 2.892925 3.290882 2.128560 2.640334 4.543760 4.099293 3.828917 4.346989 0.000000 3.768111 2.175760 2.938589 1.098078 3.571218 2.623064 3.113700 2.099599 3.430390 4.422154 4.704257 2.766320 3.914978 1.752056 0.000000 4.703240 3.469202 2.145522 3.868986 1.096923 4.645655 2.140892 3.272899 4.081430 2.713940 4.555108 2.348299 2.534444 4.852160 4.256579 0.000000 3.353237 2.968037 2.164553 3.587563 1.096939 4.337325 2.126959 3.121875 2.898391 2.880270 3.292267 3.035487 2.410270 4.305424 4.369787 1.761055 0.000000 4.288901 2.180963 2.860607 2.703099 4.248929 1.096268 4.597616 4.017689 3.414060 6.064807 4.043528 2.613340 3.258408 3.198912 2.343061 4.835382 4.900628 0.000000 3.918362 2.200276 2.709560 3.487445 4.186982 1.095125 4.963909 4.697577 2.798343 6.435715 2.761539 2.941942 2.531218 3.915800 3.631919 4.814531 4.496345 1.754092 0.000000 3.310929 2.187648 3.478361 2.845274 4.729778 1.096177 5.006024 4.302477 2.631365 6.490320 3.215420 3.762461 3.756703 2.792970 3.002382 5.577281 5.056764 1.769405 1.770869 0.000000 3.809568 3.528131 3.947246 2.210419 3.481725 4.717772 2.106137 1.086997 4.101096 2.695616 5.533432 4.125238 5.005690 2.450510 2.585993 4.162593 4.051277 4.789838 5.638246 5.013744 0.000000 5.045558 4.952029 4.704746 4.128801 3.498650 6.376263 2.165730 2.626440 5.308975 1.095045 6.467827 4.938238 5.601404 4.596670 4.584252 3.746622 3.847709 6.521418 7.076589 6.887310 2.369452 0.000000 5.599319 4.948075 4.165079 4.526842 2.828938 6.313556 2.142343 3.195592 5.493044 1.094767 6.389913 4.241408 4.900330 5.311420 4.862864 2.552585 3.311636 6.386313 6.812136 7.060294 3.438452 1.768607 0.000000 4.686199 4.806315 4.287033 4.517760 2.812789 6.321974 2.141259 3.202602 4.844764 1.094830 5.681860 4.784364 4.919194 5.067691 5.207000 3.002006 2.712971 6.679799 6.797326 6.913457 3.463142 1.768459 1.777364 0.000000 3.120509 2.852935 3.407103 4.261234 4.419313 2.677163 5.286703 5.218027 2.161247 6.619446 1.090549 4.198374 2.967289 4.429244 4.888785 5.206380 4.182462 3.716042 2.175341 2.790629 6.158070 7.309800 7.185850 6.639135 0.000000 3.081267 2.896377 2.752798 4.284678 3.263713 3.487491 4.372463 4.744796 2.156133 5.492584 1.090932 3.744763 2.161924 4.708067 5.056282 3.940755 2.736475 4.417566 3.113783 3.978922 5.752062 6.331727 5.987539 5.335834 1.797276 0.000000 2.495885 3.478807 4.009273 4.626151 4.455895 3.937392 5.161363 5.224605 2.122180 6.263452 1.095647 5.030647 3.711924 4.636865 5.526061 5.337729 3.852519 5.019269 3.749767 3.947235 6.064747 6.910426 6.982575 6.026401 1.757559 1.759490 0.000000 1.7465057 0.8196626 0.7956855 -9.89020 -9.88928 -9.88893 -9.88342 -9.87611 -9.87491 -0.96258 -0.77403 -0.72161 -0.67890 -0.66763 -0.64146 -0.58891 -0.55871 -0.55118 -0.47877 -0.43487 -0.42647 -0.41208 -0.40466 -0.40206 -0.38602 -0.37159 -0.36042 -0.35277 -0.34898 -0.34548 -0.33918 -0.32654 -0.31791 -0.30695 -0.30561 -0.29692 -0.27280 -0.26358 -0.19349 -0.18823 -0.05150 0.00852 0.06954 0.08549 0.10276 0.11065 0.12416 0.12893 0.13086 0.13380 0.14037 0.14381 0.15841 0.15970 0.16809 0.17124 0.17771 0.19000 0.19528 0.19919 0.20589 0.21185 0.22548 0.22905 0.23239 0.24134 0.24950 0.27075 0.27743 0.28033 0.28831 0.30422 0.31864 0.32704 0.35376 0.35541 0.36819 0.38250 0.39164 0.39639 0.41396 0.41837 0.42661 0.45511 0.45772 0.46496 0.47712 0.49724 0.51698 0.53500 0.54093 0.55398 0.57480 0.59585 0.61359 0.65232 0.66159 0.68171 0.71957 0.77465 0.82241 0.85819 0.87206 0.88392 0.91720 0.93381 0.96252 0.97019 0.99445 1.00009 1.03654 1.06852 1.08316 1.08818 1.10234 1.11230 1.12453 1.15596 1.17011 1.17889 1.19368 1.24382 1.27003 1.29829 1.30100 1.31954 1.44137 1.48920 1.72496 22.39938 22.48537 22.60298 22.61953 22.63473 22.64804 22.66651 22.69836 22.70174 22.77450 41.56154 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 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0.08191 0.89386 -0.05168 -0.50699 -0.72838 0.77357 -0.39405 0.85980 0.35415 0.47782 -0.35037 -0.49689 -0.07367 -0.14038 -0.74034 0.15791 0.09757 0.09321 -0.31013 -0.49361 0.18755 -0.03900 0.25349 0.08118 0.36459 -1.56531 -0.15289 -0.39644 0.62788 0.06832 -0.45014 -0.50011 0.34748 0.56418 -1.00371 -1.66924 -0.18279 -0.17004 -0.76670 0.34026 -0.63540 -0.65812 0.19605 0.48602 -0.93236 0.07006 -0.03150 0.21559 -0.14345 -0.04598 -0.02107 0.01459 0.05045 0.03209 -0.13654 -0.03425 -0.00272 -0.03936 0.00027 -0.01784 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13249 0.85917 0.97589 0.84918 1.09414 1.22718 1.06805 0.36029 0.37691 0.23163 1.17429 0.81394 0.72777 0.48910 0.86782 0.86724 0.88012 -0.03228 -0.04589 -0.06650 1.17426 0.81415 0.72104 0.66002 0.88549 0.91528 0.87575 0.13854 0.21175 0.13693 1.17422 0.81414 0.72413 0.65621 0.87650 0.90588 0.91300 0.08008 0.17438 0.16156 1.17422 0.81413 0.72324 0.64647 0.88452 0.90886 0.90396 0.11216 0.18508 0.16836 1.17422 0.81422 0.72418 0.72424 0.89329 0.90436 0.92691 0.18009 0.22081 0.23546 1.17439 0.81408 0.75296 0.34230 0.87650 0.82628 0.87776 -0.12193 0.08366 -0.07549 1.17438 0.81406 0.74544 0.53527 0.88194 0.83011 0.89925 0.16572 0.19345 0.16238 1.17462 0.81374 0.79546 0.33308 0.76082 0.87074 0.83559 0.11158 0.09380 0.06334 1.17418 0.81428 0.72610 0.72419 0.89076 0.92352 0.93243 0.15931 0.23114 0.25318 1.17414 0.81423 0.72637 0.70696 0.91172 0.92613 0.92861 0.19409 0.22254 0.21426 0.51688 0.25683 0.52028 0.26188 0.51224 0.24922 0.51581 0.27769 0.51662 0.27106 0.51703 0.26473 0.51385 0.25544 0.51630 0.26591 0.51427 0.25426 0.52174 0.26475 0.51459 0.25516 0.51402 0.27009 0.51329 0.26430 0.51191 0.23625 0.51128 0.24266 0.50865 0.23497 0.6409 1.1303 2.7782 3.0670 -63.8382 -68.1498 -70.1900 1.2273 2.5916 -4.7434 3.5545 -0.7571 -2.7973 1.2273 2.5916 -4.7434 5.5925 -1.8426 -5.3525 1.1097 -3.9619 -2.9360 -7.2169 7.2921 0.9571 -3.0674 -1422.1662 -502.8914 -449.5013 -22.9236 -9.7090 -16.1037 10.2078 -7.7267 -1.8565 -332.7156 -308.2544 -168.3567 -0.3919 -1.0402 -3.5123 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 0 136.1064 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462459 0.000000 3.668110 1.555988 0.000000 2.811657 1.552932 2.534717 0.000000 3.965267 2.584684 1.545723 3.017104 0.000000 3.312594 1.560571 2.548127 2.540745 3.945531 0.000000 3.955301 2.953607 2.555501 2.553681 1.523428 4.418004 0.000000 3.466032 2.573251 2.856748 1.517914 2.512241 3.892986 1.360515 0.000000 1.260009 1.556515 2.580050 2.552599 3.135649 2.491696 3.542686 3.301410 0.000000 5.138754 4.459622 3.928287 3.954456 2.582730 5.933746 1.516199 2.523980 4.876561 0.000000 2.419058 2.650125 3.037948 3.958467 3.556368 3.250045 4.427039 4.556471 1.529001 5.627545 0.000000 4.530473 2.159097 1.108435 2.741021 2.173364 2.728565 2.901984 3.077516 3.511079 4.196972 4.068843 0.000000 4.072972 2.207069 1.107029 3.508349 2.192464 2.778639 3.503921 3.927217 2.842012 4.760658 2.726738 1.776294 0.000000 2.379662 2.175230 3.469965 1.106822 3.899623 2.913152 3.319966 2.150861 2.612565 4.590701 4.137051 3.796387 4.335534 0.000000 3.797669 2.183631 2.954897 1.110861 3.650930 2.597323 3.203170 2.160510 3.467938 4.532901 4.797165 2.734720 3.912173 1.777441 0.000000 5.065921 3.525729 2.181796 3.937521 1.109517 4.718913 2.163261 3.315561 4.182499 2.730913 4.409102 2.433472 2.575210 4.900338 4.385180 0.000000 3.729248 2.986119 2.199937 3.618100 1.111849 4.377741 2.158747 3.146947 2.964118 2.929933 3.052282 3.091886 2.473042 4.296803 4.440224 1.765068 0.000000 4.279362 2.191951 2.757078 2.790288 4.198936 1.105931 4.610964 4.067905 3.466136 6.090484 4.227066 2.471686 3.073785 3.354253 2.408616 4.795690 4.853716 0.000000 3.719331 2.227511 2.837863 3.522763 4.291550 1.105595 5.064555 4.757997 2.742860 6.554800 2.947138 3.133868 2.615616 3.889239 3.667575 4.976645 4.560230 1.786159 0.000000 3.181774 2.211418 3.518675 2.768472 4.779842 1.105136 5.022966 4.258818 2.750677 6.522711 3.674935 3.730131 3.815067 2.718772 2.802116 5.649252 5.141718 1.790344 1.791669 0.000000 4.065931 3.554944 3.948363 2.231920 3.509607 4.759696 2.123389 1.099663 4.172120 2.727372 5.504072 4.072660 5.025419 2.490351 2.651034 4.212526 4.084726 4.880136 5.701883 4.957667 0.000000 5.460538 5.002305 4.726335 4.178008 3.532935 6.443102 2.181472 2.660685 5.414367 1.103906 6.347598 4.923628 5.653449 4.645158 4.689202 3.776951 3.896752 6.574253 7.184058 6.894602 2.395287 0.000000 6.051998 5.025057 4.205798 4.607643 2.880010 6.402833 2.179346 3.255459 5.630319 1.108723 6.270627 4.266579 4.965385 5.388561 5.006432 2.587944 3.379034 6.409543 6.977171 7.104335 3.494055 1.791065 0.000000 5.185755 4.879182 4.337276 4.593016 2.852541 6.415283 2.176558 3.260102 4.976444 1.108859 5.514611 4.816626 5.004316 5.124878 5.331507 3.003788 2.770068 6.719386 6.919472 7.000947 3.514957 1.788227 1.777503 0.000000 3.234019 2.838069 3.079788 4.333233 3.957556 2.951131 5.006593 5.119339 2.198286 6.291956 1.104201 3.955124 2.475184 4.617372 4.976599 4.670985 3.634422 3.852770 2.303559 3.487126 6.127569 7.066207 6.809865 6.277684 0.000000 3.053039 3.054002 2.930774 4.287489 3.045059 3.939760 4.087748 4.543152 2.172553 5.102365 1.106753 4.014626 2.548925 4.634825 5.164885 3.759001 2.304492 4.780151 3.673482 4.537829 5.516803 5.933568 5.668280 4.852881 1.778154 0.000000 2.534677 3.552706 4.115590 4.711196 4.514488 4.042523 5.249587 5.309047 2.158938 6.358152 1.101081 5.148772 3.820910 4.666804 5.601893 5.388894 3.878105 5.094161 3.708607 4.231008 6.157230 7.006845 7.089791 6.128800 1.804805 1.790477 0.000000 1.6365217 0.7951870 0.7713404 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 4851 NPrTT= 24150 LenC2= 4704 LenP2D= 16595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.920562173849 -465.033459167582 -0.112896993733 -465.156789594886 -0.123330427304 -464.503003895075 0.653785699811 -465.155363651919 -0.652359756844 -465.231652439806 -0.076288787886 -465.231868561566 -0.000216121761 -465.231913546429 -0.000044984863 -465.231914264722 -0.000000718293 -465.231911848999 0.000002415723 -465.231912116455 -0.000000267456 -465.231912054476 0.000000061979 -465.231912245025 -0.000000190549 -465.231912250656 -0.000000005631 -465.231912251160 -0.000000000504 -465.231912251260 -0.000000000100 -465.231912251261 -0.000000000002 -465.231912251 17 4.634386795720e+02 -2.386896437310e+03 8.059250678342e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.52146679e-01 4.44709333e-01 1.09301894e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 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 -0.007336390 -0.019683556 -0.039618311 -0.000893360 0.009880609 -0.000136566 -0.010576091 0.007598037 0.004983555 -0.004724526 0.004049255 0.001902761 0.003657710 0.000520147 -0.000690636 0.004707679 0.007225059 0.002807637 -0.006207844 -0.001399039 0.003406698 0.006915024 0.002053431 -0.004437193 0.004882202 0.006338107 0.022771424 -0.000416456 0.001683457 -0.001764008 0.007494417 -0.016046828 -0.007559548 -0.000563541 0.006915873 0.000125352 0.006634005 -0.002557631 0.002299187 0.004516153 -0.002476230 -0.004012887 0.003545371 0.009100097 0.002543167 -0.005305698 -0.002007098 0.005969559 0.000678032 -0.010072892 0.000964238 -0.003252079 0.005489743 0.000253557 0.003610306 -0.002671313 0.004726351 0.003722482 0.001261118 -0.005457782 -0.004743985 0.000978784 -0.006419659 -0.002107236 0.001608042 -0.005118472 -0.006235806 -0.000298519 0.007193674 -0.002230821 -0.008642499 0.002006843 0.004367043 0.004993134 0.006675558 -0.001202778 0.000753123 0.009237500 0.001066189 -0.004592413 -0.002651998 0.039618311 0.007495604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -465.240757294102 -465.240924027621 -0.000166733519 -465.240923740408 0.000000287213 -465.240924546696 -0.000000806288 -465.241017613085 -0.000093066389 -465.241017803290 -0.000000190205 -465.241017799641 0.000000003648 -465.241017949458 -0.000000149817 -465.241017968083 -0.000000018624 -465.241017968155 -0.000000000072 -465.241017968198 -0.000000000043 -465.241017968203 -0.000000000005 -465.241017968 12 4.627528820854e+02 -2.365123718634e+03 7.954332637601e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089613. IVT= 80800 IEndB= 80800 NGot= 939524096 MDV= 887896516 LenX= 887896516 LenY= 887875911 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= 10153 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 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 -18.751214 -9.985221 -9.920456 -9.899557 -9.898485 -9.898424 -9.897863 -9.894776 -9.888286 -9.884590 -9.883718 -0.947183 -0.766620 -0.714845 -0.674968 -0.662521 -0.639616 -0.586645 -0.557440 -0.545780 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2.463104 2.101997 2.146601 2.531235 2.011531 2.174689 2.138650 2.444975 2.492603 2.281989 2.798827 2.781778 3.083694 3.059282 2.952820 2.999387 3.006801 3.033144 3.015008 2.720987 2.662625 2.657447 2.689984 2.627651 2.755404 2.699821 2.753104 2.613935 2.683161 2.683431 2.818369 2.768666 2.625572 2.735144 2.946794 2.952029 5.082857 57.414192 57.407371 57.408208 57.391177 57.404629 57.395809 57.398449 57.387893 57.386430 57.387659 105.844116 4.627528820854D+02 PT1546.100S 2017-05-29T23:08:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.174929 0.324393 -0.533204 -0.480091 -0.520997 -0.797768 0.449492 -0.402013 0.147218 -0.829092 -0.819039 0.226284 0.217841 0.238541 0.206494 0.212317 0.218238 0.230705 0.217790 0.231471 0.213508 0.230247 0.215896 0.222410 0.251843 0.246060 0.256385 0.00000 -9.89842 -9.89786 -9.89478 -9.88829 -9.88459 -9.88372 -0.94718 -0.76662 -0.71484 -0.67497 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22.61536 22.64361 22.65571 22.68310 22.68979 22.75539 41.54736 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 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 -18.75121 -9.98522 -9.92046 -9.89956 -9.89848 -9.89842 -9.89786 -9.89478 -9.88829 -9.88459 -9.88372 -0.94718 -0.76662 -0.71484 -0.67497 -0.66252 -0.63962 -0.58664 -0.55744 -0.54578 -0.47661 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0.17696 0.16916 1.17427 0.81424 0.72385 0.72524 0.88607 0.88750 0.92617 0.17754 0.19892 0.23700 1.17444 0.81411 0.75291 0.36842 0.86689 0.81944 0.86948 -0.11846 0.08741 -0.06933 1.17442 0.81409 0.74506 0.55088 0.87598 0.82266 0.89212 0.15782 0.19400 0.15873 1.17474 0.81377 0.79628 0.36739 0.70646 0.85387 0.85519 0.14070 0.08249 0.03366 1.17422 0.81431 0.72398 0.73709 0.88278 0.91446 0.92686 0.16137 0.22935 0.25637 1.17420 0.81426 0.72635 0.71374 0.91253 0.90639 0.91713 0.20570 0.20476 0.21325 0.51252 0.27351 0.51586 0.28206 0.50674 0.24360 0.51050 0.28456 0.51153 0.27953 0.51201 0.28022 0.50952 0.26752 0.51200 0.27895 0.50966 0.25458 0.51602 0.27872 0.51081 0.26053 0.50829 0.27507 0.50799 0.27269 0.50783 0.25952 0.50432 0.25427 0.50570 0.23827 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.203879 0.246909 -0.462127 -0.476354 -0.524101 -0.750790 0.434701 -0.385767 0.175449 -0.820784 -0.788317 0.213974 0.202074 0.249653 0.204940 0.208942 0.207766 0.222959 0.209049 0.235761 0.205253 0.228657 0.216633 0.219321 0.232648 0.241402 0.256027 0.00000 -1.38020392e-02 3.05213951e-01 1.20342578e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0351 0.7758 3.0588 3.1558 -65.5342 -67.0031 -71.6967 1.8378 4.3726 -4.4818 2.5438 1.0749 -3.6187 1.8378 4.3726 -4.4818 -7.2082 -6.8835 -0.3542 0.0084 -4.9792 2.9097 -12.9228 6.4921 0.9496 -3.9549 -1440.5788 -534.3515 -486.2519 -23.9122 22.6232 -20.6715 17.9749 24.2033 4.0621 -339.0604 -319.4682 -177.9768 -3.4145 4.8412 -0.3609 0 -465.241018 4.395E-9 6.148E-5 1.8912876,0.7991423,-2.69043,1.3663336,3.2509334,-3.3320988 C01 [X(C10H16O1)] -0.013802 0.305214 1.2034258 @ 0.000017286 -0.000048871 -0.000011510 0.000204714 -0.000156655 -0.000165080 -0.000081855 -0.000096138 0.000028369 -0.000052916 -0.000002759 0.000012461 0.000073035 0.000029501 0.000073313 -0.000134646 -0.000009559 0.000019333 -0.000066133 -0.000010771 0.000001058 0.000023006 0.000032383 -0.000025478 -0.000118741 0.000217760 0.000102848 0.000010206 -0.000010020 0.000049533 -0.000173732 0.000060861 0.000103684 0.000015483 0.000022652 0.000010127 0.000020980 -0.000006170 -0.000033937 0.000026471 -0.000004640 0.000006971 -0.000036902 0.000006008 -0.000024172 0.000014139 -0.000007407 -0.000018272 0.000012828 -0.000007593 -0.000033661 0.000040605 -0.000004875 0.000013262 0.000068852 0.000062177 -0.000016770 0.000014220 -0.000017662 -0.000017990 -0.000010518 0.000023531 0.000008630 -0.000011148 0.000007137 0.000009744 0.000007246 0.000001797 0.000004793 -0.000010936 0.000000270 -0.000014803 0.000053856 -0.000019815 -0.000014274 0.000032915 -0.000018582 -0.000052012 0.000061686 -0.000042557 -0.000016167 136.1064 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000065289 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 136.1064 0 1 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23014.inp" -scrdir="/scratch/" chk=000065289-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000065289 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000273 0.000081 0.047571 0.010475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.559287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 641.6965623964 142 328 142 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1064 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.462459 0.000000 3.668110 1.555988 0.000000 2.811657 1.552932 2.534717 0.000000 3.965267 2.584684 1.545723 3.017104 0.000000 3.312594 1.560571 2.548127 2.540745 3.945531 0.000000 3.955300 2.953606 2.555501 2.553681 1.523427 4.418005 0.000000 3.466032 2.573251 2.856749 1.517914 2.512241 3.892986 1.360515 0.000000 1.260009 1.556515 2.580050 2.552599 3.135649 2.491695 3.542686 3.301411 0.000000 5.138754 4.459622 3.928288 3.954457 2.582730 5.933747 1.516199 2.523980 4.876562 0.000000 2.419058 2.650126 3.037947 3.958466 3.556367 3.250045 4.427039 4.556472 1.529001 5.627545 0.000000 4.530472 2.159097 1.108435 2.741021 2.173363 2.728565 2.901983 3.077516 3.511079 4.196971 4.068842 0.000000 4.072972 2.207069 1.107029 3.508349 2.192464 2.778639 3.503920 3.927217 2.842012 4.760658 2.726737 1.776294 0.000000 2.379662 2.175229 3.469965 1.106822 3.899623 2.913153 3.319967 2.150862 2.612565 4.590702 4.137051 3.796387 4.335534 0.000000 3.797669 2.183630 2.954897 1.110861 3.650930 2.597324 3.203170 2.160510 3.467938 4.532901 4.797165 2.734720 3.912173 1.777441 0.000000 5.065920 3.525729 2.181796 3.937521 1.109517 4.718913 2.163261 3.315561 4.182499 2.730913 4.409102 2.433471 2.575210 4.900337 4.385180 0.000000 3.729247 2.986118 2.199937 3.618099 1.111849 4.377741 2.158746 3.146947 2.964118 2.929932 3.052282 3.091885 2.473042 4.296802 4.440224 1.765067 0.000000 4.279362 2.191952 2.757078 2.790288 4.198936 1.105931 4.610964 4.067905 3.466136 6.090485 4.227066 2.471686 3.073785 3.354253 2.408616 4.795689 4.853716 0.000000 3.719331 2.227511 2.837862 3.522763 4.291549 1.105595 5.064554 4.757998 2.742860 6.554800 2.947138 3.133868 2.615616 3.889239 3.667575 4.976645 4.560230 1.786159 0.000000 3.181774 2.211418 3.518674 2.768472 4.779841 1.105136 5.022966 4.258818 2.750676 6.522711 3.674935 3.730130 3.815067 2.718772 2.802116 5.649251 5.141718 1.790343 1.791669 0.000000 4.065931 3.554943 3.948364 2.231920 3.509607 4.759697 2.123389 1.099662 4.172120 2.727372 5.504071 4.072660 5.025419 2.490351 2.651034 4.212525 4.084726 4.880137 5.701883 4.957667 0.000000 5.460537 5.002304 4.726335 4.178007 3.532935 6.443102 2.181472 2.660685 5.414367 1.103906 6.347598 4.923627 5.653448 4.645158 4.689201 3.776950 3.896752 6.574253 7.184057 6.894601 2.395286 0.000000 6.051997 5.025056 4.205798 4.607643 2.880010 6.402833 2.179346 3.255459 5.630319 1.108722 6.270626 4.266579 4.965385 5.388561 5.006432 2.587944 3.379034 6.409543 6.977171 7.104335 3.494054 1.791065 0.000000 5.185754 4.879182 4.337277 4.593016 2.852541 6.415283 2.176559 3.260102 4.976444 1.108860 5.514610 4.816626 5.004316 5.124878 5.331507 3.003788 2.770068 6.719386 6.919472 7.000947 3.514957 1.788227 1.777503 0.000000 3.234019 2.838069 3.079788 4.333232 3.957556 2.951131 5.006592 5.119339 2.198286 6.291957 1.104201 3.955123 2.475183 4.617372 4.976599 4.670984 3.634422 3.852770 2.303558 3.487126 6.127569 7.066206 6.809864 6.277684 0.000000 3.053038 3.054002 2.930774 4.287489 3.045058 3.939759 4.087747 4.543152 2.172553 5.102365 1.106753 4.014626 2.548925 4.634825 5.164885 3.759000 2.304492 4.780150 3.673481 4.537829 5.516802 5.933567 5.668279 4.852880 1.778153 0.000000 2.534676 3.552707 4.115590 4.711196 4.514488 4.042524 5.249587 5.309048 2.158939 6.358152 1.101082 5.148772 3.820910 4.666804 5.601894 5.388893 3.878105 5.094162 3.708607 4.231009 6.157230 7.006844 7.089790 6.128799 1.804806 1.790477 0.000000 C10H16O 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 0 136.1064 AuxInfo=1/0/N:10,11,6,8,5,4,3,7,9,2,1/CRV:4.3,8.3,9.3,11.1/rA:27O1CCCCCC3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s2;s5;s4s7;s1s2;s7;s9;s3;s3;s4;s4;s5;s5;s6;s6;s6;s8;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6365217 0.7951870 0.7713404 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= 4851 NPrTT= 24150 LenC2= 4704 LenP2D= 16595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 141 141 141 141 141 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -464.942501155726 -465.048213033167 -0.105711877440 -465.143577250244 -0.095364217077 -464.502264234757 0.641313015487 -465.174876807992 -0.672612573235 -465.240043314508 -0.065166506516 -465.240820750889 -0.000777436381 -465.240900954980 -0.000080204091 -465.240904957856 -0.000004002876 -465.241103339851 -0.000198381996 -465.241102973607 0.000000366244 -465.241103543172 -0.000000569565 -465.241103578820 -0.000000035648 -465.241103597473 -0.000000018654 -465.241103599311 -0.000000001838 -465.241103599354 -0.000000000043 -465.241103599347 0.000000000006 -465.241103599 17 4.627524515519e+02 -2.365123165000e+03 7.954330474521e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089853. IVT= 81040 IEndB= 81040 NGot= 939524096 MDV= 887896276 LenX= 887896276 LenY= 887875671 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53016690. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.00D-15 1.19D-09 XBig12= 1.23D+02 4.97D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.00D-15 1.19D-09 XBig12= 3.76D+01 1.87D+00. 81 vectors produced by pass 2 Test12= 5.00D-15 1.19D-09 XBig12= 3.41D-02 1.72D-02. 81 vectors produced by pass 3 Test12= 5.00D-15 1.19D-09 XBig12= 7.54D-06 2.24D-04. 36 vectors produced by pass 4 Test12= 5.00D-15 1.19D-09 XBig12= 4.15D-10 1.75D-06. 3 vectors produced by pass 5 Test12= 5.00D-15 1.19D-09 XBig12= 2.15D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 363 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 112.969 -5.854 104.082 1.253 7.403 97.468 160.560 -15.911 183.618 -5.708 25.057 186.364 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1086.500S 2017-05-29T23:12:42.000+02:00 -18.75122 -9.98523 -9.92047 -9.89958 -9.89849 -9.89843 -9.89788 -9.89478 -9.88829 -9.88459 -9.88372 -0.94719 -0.76663 -0.71485 -0.67497 -0.66252 -0.63962 -0.58664 -0.55744 -0.54578 -0.47662 -0.43451 -0.42109 -0.40638 -0.40234 -0.39921 -0.38094 -0.37117 -0.35790 -0.35409 -0.34949 -0.34501 -0.33973 -0.32632 -0.31931 -0.30797 -0.30178 -0.29931 -0.27192 -0.26273 -0.19530 -0.19338 -0.06070 -0.00105 0.06593 0.08185 0.10010 0.10448 0.11936 0.12296 0.12964 0.13361 0.13711 0.14030 0.15482 0.15696 0.16172 0.16888 0.17250 0.17951 0.18253 0.19313 0.19952 0.20581 0.21557 0.21785 0.23003 0.23859 0.24419 0.25182 0.27006 0.27691 0.28694 0.30433 0.31386 0.32463 0.33175 0.34958 0.35299 0.36347 0.37408 0.38955 0.39859 0.41320 0.42792 0.43392 0.44800 0.46193 0.47289 0.48992 0.50278 0.51347 0.53482 0.54138 0.55602 0.56665 0.61060 0.63492 0.65704 0.67626 0.70636 0.79108 0.82546 0.83656 0.85893 0.87065 0.90145 0.90558 0.95810 0.96502 0.98399 0.99725 1.02636 1.05713 1.07181 1.07475 1.08533 1.10170 1.11473 1.15281 1.15786 1.16486 1.19630 1.24428 1.25211 1.26190 1.29899 1.33836 1.41470 1.49262 1.69920 22.39242 22.47172 22.59606 22.61251 22.61535 22.64361 22.65571 22.68309 22.68978 22.75539 41.54735 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O 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 -0.203861 0.246962 -0.462423 -0.476442 -0.524213 -0.750791 0.434603 -0.385630 0.175452 -0.820758 -0.788330 0.214115 0.202117 0.249662 0.204956 0.209001 0.207853 0.222981 0.209062 0.235756 0.205219 0.228648 0.216632 0.219333 0.232662 0.241410 0.256022 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O C C C C C C C C C C -0.203861 0.246962 -0.046192 -0.021823 -0.107359 -0.082992 0.434603 -0.180411 0.175452 -0.156144 -0.058236 0.00000 4.14035203e-02 -1.40891883e-01 -1.23285684e+00 1.12968665e+02 -5.85383603e+00 1.04081827e+02 1.25342351e+00 7.40252707e+00 9.74678410e+01 -16.0772 -6.1827 0.0004 0.0005 0.0009 14.6356 54.6150 62.1874 127.0641 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.4157 62.1045 127.0210 152.6940 178.8123 210.8295 223.1289 254.6061 272.6082 291.5879 321.7329 354.8441 385.9440 426.2395 444.7394 516.7545 539.5658 589.4851 636.8553 681.0377 753.0530 800.8991 819.4573 889.7424 923.3516 945.0575 957.5189 976.2780 986.5898 1008.9818 1038.8601 1044.9956 1064.1980 1094.7203 1109.8196 1161.9319 1167.3371 1174.6104 1211.4605 1255.7026 1286.0417 1316.3538 1328.0508 1339.8059 1365.6617 1368.9855 1385.8785 1393.8333 1438.9223 1445.4133 1455.4574 1460.5138 1463.7182 1469.3617 1472.4151 1476.3904 1478.0421 1617.1223 1702.7657 2944.0810 2955.5809 2956.7058 2973.6681 2977.8219 2987.1481 2997.9661 3024.3072 3024.7013 3036.5358 3069.2712 3073.9737 3077.0083 3078.4907 3096.5586 3119.5403 6.5169 2.9360 1.0204 1.5774 1.7730 1.6476 1.3911 2.3699 2.0231 2.2704 2.5716 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