Gaussian 09 GINC-KIMIK2025 CBGUSER 000271821 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,3,12,13,4,5,9,11,10,6,7,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30O1OCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s6;s9;s2s7;s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6263.inp" -scrdir="/scratch/" chk=000271821.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271821 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 8 11 30 4 5 17 18 6 19 20 7 21 22 8 9 8 11 10 23 12 13 24 14 25 15 26 16 27 16 28 29 1.2223 1.3578 0.9996 1.5321 1.5327 1.1059 1.108 1.4997 1.112 1.1109 1.4983 1.1108 1.1121 1.5017 1.3431 1.48 1.3529 1.4736 1.1012 1.4037 1.4036 1.0949 1.3972 1.0885 1.3973 1.0887 1.3987 1.0889 1.3987 1.089 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 8 5 5 8 1 1 6 6 6 10 9 9 12 2 2 7 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 11 11 6 7 7 10 23 23 12 13 13 7 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 112.6239 110.2668 110.0783 109.9268 110.3038 109.9993 106.1885 112.3548 110.1364 109.6953 108.6009 110.5136 105.2967 111.1786 109.992 109.8152 110.6695 109.0546 105.9931 118.5608 123.4431 117.9867 119.1394 122.7469 118.1123 120.3131 120.4492 119.2254 125.1795 120.3576 114.4622 120.2697 119.751 119.9659 125.0162 108.8113 126.1723 119.8353 119.8964 120.2675 119.8244 119.9519 120.2237 120.2237 119.8226 119.9537 120.2348 119.8045 119.9606 119.9155 120.0447 120.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 30 30 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 21 21 22 22 4 4 9 9 4 4 8 8 5 5 11 11 5 5 8 8 6 6 23 23 9 9 13 13 9 9 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 24 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 11 8 11 8 11 1 7 1 7 10 23 10 23 1 6 1 6 2 24 2 24 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 1.3631 -178.5072 56.6021 -64.6054 179.9457 178.5266 57.3191 -58.1297 -64.8417 173.9508 58.502 -58.3875 178.6716 62.3933 179.8214 56.8805 -59.3978 63.0132 -59.9278 -176.206 -31.9935 149.139 90.0899 -88.7776 -154.8779 26.2546 36.1968 -144.2425 158.7475 -21.6918 -85.0306 94.5302 -171.9826 9.2891 6.9473 -171.781 -1.5518 178.1142 179.5746 -0.7594 169.6611 -11.6124 -9.9201 168.8064 1.7646 -178.3875 -178.6704 1.1775 -78.925 102.4035 101.3917 -77.2798 -178.7146 0.9494 -0.0459 179.6181 178.8868 -1.1101 0.2112 -179.7857 -0.1332 179.7775 -179.7959 0.1147 -0.1983 179.9414 179.7985 -0.0618 0.1466 -179.9984 -179.7639 0.0911 0.0199 -179.8351 179.88 0.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6974 LenP2D= 23350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.87D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00363 0.00408 0.00674 0.01253 0.01390 0.01839 0.02020 0.02070 0.02085 0.02107 0.02111 0.02115 0.02119 0.02126 0.02132 0.02340 0.02623 0.02713 0.02987 0.03311 0.03419 0.04443 0.04536 0.05115 0.05802 0.06385 0.07650 0.07747 0.09285 0.09464 0.10257 0.12135 0.15096 0.15933 0.15997 0.15999 0.16006 0.16031 0.16056 0.16373 0.18653 0.19738 0.21799 0.22002 0.22079 0.22810 0.23529 0.23996 0.24632 0.25955 0.26210 0.27437 0.28037 0.29531 0.31588 0.32353 0.32386 0.32512 0.32553 0.32788 0.33022 0.33049 0.33533 0.33614 0.34263 0.34932 0.34956 0.34975 0.35040 0.35206 0.35541 0.37255 0.41608 0.41820 0.45142 0.45768 0.45802 0.47286 0.48019 0.54365 0.55327 0.57090 0.80538 RFO step: Lambda=-5.75725858D-08. 1 2 3 0.00134497 0.00000118 0.00000000 0.00000093 0.00000058 0.00000058 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.41880 2.61990 1.87626 2.92068 2.91925 2.09029 2.09132 2.87334 2.10106 2.07869 2.88585 2.10273 2.10005 2.85631 2.59556 2.82060 2.59434 2.78823 2.08246 2.69529 2.69587 2.06376 2.66575 2.06885 2.66422 2.07244 2.67387 2.07095 2.67361 2.07047 2.07039 1.94996 1.90801 1.92518 1.91675 1.91315 1.92327 1.87736 1.94079 1.88604 1.94027 1.89315 1.94951 1.85009 1.96149 1.90083 1.88877 1.93277 1.91650 1.86019 2.04108 2.21328 2.02759 2.13472 2.11405 2.03441 2.11538 2.11299 2.05469 2.28213 1.98772 2.01296 2.16639 2.05928 2.05617 2.19522 1.95476 2.13321 2.11017 2.09046 2.08117 2.11656 2.07483 2.09173 2.10216 2.08804 2.09293 2.09622 2.09128 2.09562 2.08429 2.09922 2.09954 0.01287 -3.12697 1.10609 -0.96980 -2.99313 -3.07222 1.13507 -0.88826 -1.00599 -3.08189 1.17797 -0.87677 -3.02505 1.24249 -2.98896 1.14594 -0.86971 1.23135 -0.91693 -2.93258 -0.75640 2.44076 1.31523 -1.77080 -2.93518 0.26198 0.32982 -2.81395 2.46008 -0.68369 -1.77351 1.36590 -2.97126 0.18712 0.12076 -3.00404 -0.09376 3.01635 3.10303 -0.07005 -3.09451 0.03032 0.04917 -3.10918 -0.00138 3.13829 3.13816 -0.00536 -0.63933 2.55915 2.53411 -0.55059 -3.11382 -0.02925 -0.02902 3.05555 3.13199 -0.02219 0.04363 -3.11055 -0.00315 3.12580 -3.08801 0.04093 -0.02596 3.12708 3.12834 -0.00180 0.02177 -3.13792 -3.10713 0.01636 -0.00737 -3.13086 3.12274 -0.00075 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0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 -0.00002 -0.00015 -0.00011 0.00001 0.00004 0.00004 0.00001 0.00001 0.00008 0.00002 0.00000 0.00011 -0.00004 -0.00003 0.00001 0.00005 0.00001 0.00008 -0.00009 -0.00001 -0.00006 -0.00002 0.00005 0.00000 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00005 0.00029 0.00000 -0.00012 0.00004 -0.00007 -0.00014 0.00012 0.00026 -0.00020 -0.00015 0.00002 -0.00003 0.00002 -0.00017 0.00022 -0.00004 -0.00003 0.00000 -0.00002 0.00001 0.00000 0.00014 -0.00019 0.00005 0.00004 0.00000 -0.00003 -0.00004 0.00005 0.00000 -0.00016 0.00013 0.00003 -0.00007 -0.00007 0.00014 -0.00001 -0.00010 0.00012 -0.00002 0.00003 -0.00002 -0.00002 0.00007 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00079 0.00065 -0.00026 -0.00030 -0.00030 -0.00002 -0.00006 -0.00006 -0.00027 -0.00031 -0.00031 0.00076 0.00091 0.00088 0.00055 0.00070 0.00067 0.00074 0.00090 0.00086 0.00040 0.00079 0.00069 0.00108 0.00056 0.00096 -0.00134 -0.00156 -0.00157 -0.00179 -0.00161 -0.00183 -0.00023 -0.00085 -0.00058 -0.00120 -0.00054 -0.00026 -0.00015 0.00013 0.00073 0.00135 0.00094 0.00156 0.00010 0.00025 -0.00011 0.00005 0.00011 0.00004 -0.00017 -0.00024 -0.00003 0.00005 0.00004 0.00012 -0.00004 -0.00001 -0.00009 -0.00007 0.00002 0.00002 -0.00005 -0.00006 0.00009 0.00007 0.00006 0.00004 -0.00003 0.00000 -0.00003 0.00001 -0.00002 -0.00006 0.00000 -0.00004 0.00000 0.00010 0.00002 0.00003 0.00003 0.00000 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00004 0.00002 0.00000 0.00002 -0.00005 0.00004 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00004 -0.00003 0.00000 -0.00005 -0.00001 0.00005 -0.00012 -0.00005 0.00012 0.00007 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0.00000 -0.00013 -0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00009 0.00002 -0.00001 0.00011 -0.00003 0.00002 0.00003 0.00006 0.00003 0.00003 -0.00005 -0.00001 -0.00004 0.00000 0.00005 0.00001 0.00005 0.00001 -0.00003 0.00000 0.00001 -0.00008 0.00032 -0.00003 -0.00012 -0.00001 -0.00008 -0.00009 0.00000 0.00021 -0.00008 -0.00008 -0.00009 0.00005 0.00008 -0.00011 0.00025 -0.00017 -0.00010 0.00006 -0.00006 0.00009 -0.00004 0.00030 -0.00032 0.00002 0.00000 0.00018 -0.00017 0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00017 0.00009 0.00008 -0.00001 -0.00005 0.00007 0.00001 0.00003 -0.00004 0.00001 0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00004 0.00119 0.00104 -0.00002 -0.00005 -0.00019 0.00017 0.00013 -0.00001 -0.00004 -0.00007 -0.00022 0.00145 0.00169 0.00154 0.00128 0.00153 0.00138 0.00145 0.00169 0.00155 -0.00019 0.00006 0.00002 0.00027 -0.00002 0.00023 -0.00264 -0.00284 -0.00286 -0.00306 -0.00294 -0.00314 -0.00023 -0.00083 -0.00046 -0.00105 -0.00008 0.00012 0.00017 0.00037 0.00173 0.00232 0.00193 0.00252 0.00016 0.00033 -0.00003 0.00014 0.00004 -0.00001 -0.00016 -0.00021 0.00001 0.00011 0.00006 0.00016 0.00001 -0.00001 -0.00004 -0.00006 -0.00003 0.00001 -0.00012 -0.00008 -0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00007 -0.00004 0.00005 0.00002 0.00005 0.00002 2.41868 2.61998 1.87626 2.92056 2.91917 2.09030 2.09134 2.87333 2.10105 2.07871 2.88593 2.10275 2.10004 2.85642 2.59553 2.82062 2.59437 2.78829 2.08249 2.69532 2.69583 2.06375 2.66571 2.06885 2.66426 2.07246 2.67392 2.07096 2.67358 2.07047 2.07039 1.94988 1.90833 1.92516 1.91663 1.91315 1.92319 1.87726 1.94080 1.88625 1.94019 1.89307 1.94942 1.85014 1.96157 1.90072 1.88902 1.93260 1.91639 1.86025 2.04102 2.21337 2.02756 2.13503 2.11373 2.03442 2.11537 2.11317 2.05452 2.28214 1.98769 2.01298 2.16640 2.05927 2.05618 2.19505 1.95485 2.13329 2.11016 2.09041 2.08123 2.11657 2.07486 2.09169 2.10217 2.08808 2.09287 2.09621 2.09126 2.09566 2.08428 2.09919 2.09957 0.01405 -3.12593 1.10608 -0.96985 -2.99332 -3.07206 1.13520 -0.88827 -1.00604 -3.08196 1.17775 -0.87532 -3.02336 1.24403 -2.98768 1.14746 -0.86833 1.23280 -0.91524 -2.93103 -0.75659 2.44082 1.31525 -1.77053 -2.93520 0.26221 0.32718 -2.81679 2.45723 -0.68675 -1.77646 1.36275 -2.97150 0.18629 0.12031 -3.00509 -0.09384 3.01646 3.10320 -0.06968 -3.09278 0.03264 0.05110 -3.10667 -0.00121 3.13862 3.13813 -0.00523 -0.63929 2.55914 2.53396 -0.55080 -3.11381 -0.02914 -0.02896 3.05571 3.13200 -0.02221 0.04360 -3.11061 -0.00318 3.12581 -3.08814 0.04085 -0.02598 3.12707 3.12835 -0.00179 0.02175 -3.13791 -3.10720 0.01632 -0.00732 -3.13085 3.12278 -0.00074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000013 0.007291 0.001345 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.744644e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 14 15 15 16 8 11 30 4 5 17 18 6 19 20 7 21 22 8 9 8 11 10 23 12 13 24 14 25 15 26 16 27 16 28 29 1.28 1.3864 0.9929 1.5456 1.5448 1.1061 1.1067 1.5205 1.1118 1.1 1.5271 1.1127 1.1113 1.5115 1.3735 1.4926 1.3729 1.4755 1.102 1.4263 1.4266 1.0921 1.4107 1.0948 1.4098 1.0967 1.4149 1.0959 1.4148 1.0956 1.0956 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 4 5 5 17 3 3 3 6 6 19 3 3 3 7 7 21 4 4 8 5 5 8 1 1 6 6 6 10 9 9 12 2 2 7 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 30 5 17 18 17 18 18 6 19 20 19 20 20 7 21 22 21 22 22 8 9 9 8 11 11 6 7 7 10 23 23 12 13 13 7 24 24 14 25 25 15 26 26 16 27 27 16 28 28 15 29 29 111.7246 109.3208 110.3049 109.8219 109.6157 110.1955 107.5646 111.1992 108.0622 111.1695 108.4694 111.6985 106.0023 112.3852 108.9096 108.2187 110.7396 109.8071 106.5808 116.9453 126.8118 116.1726 122.3107 121.1262 116.5629 121.2021 121.0655 117.7253 130.7564 113.888 115.3339 124.1252 117.9883 117.8098 125.7767 111.9995 122.2237 120.9039 119.7745 119.242 121.2697 118.8789 119.8474 120.4447 119.6356 119.9158 120.1047 119.8216 120.0705 119.4207 120.2765 120.2946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 30 30 5 5 5 17 17 17 18 18 18 4 4 4 17 17 17 18 18 18 3 3 19 19 20 20 3 3 21 21 22 22 4 4 9 9 4 4 8 8 5 5 11 11 5 5 8 8 6 6 23 23 9 9 13 13 9 9 12 12 10 10 25 25 10 10 26 26 12 12 27 27 13 13 28 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 24 6 19 20 6 19 20 6 19 20 7 21 22 7 21 22 7 21 22 8 9 8 9 8 9 8 11 8 11 8 11 1 7 1 7 10 23 10 23 1 6 1 6 2 24 2 24 12 13 12 13 14 25 14 25 15 26 15 26 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 0.7371 -179.1622 63.3745 -55.5654 -171.4936 -176.0255 65.0346 -50.8936 -57.6393 -176.5792 67.4926 -50.2353 -173.3229 71.1892 -171.255 65.6574 -49.8305 70.5513 -52.5364 -168.0242 -43.3386 139.8452 75.3571 -101.4591 -168.1737 15.0102 18.8976 -161.2275 140.9524 -39.1727 -101.6148 78.2601 -170.2408 10.721 6.9193 -172.1189 -5.372 172.824 177.7905 -4.0136 -177.3023 1.7373 2.8174 -178.1431 -0.0788 179.8109 179.803 -0.3073 -36.631 146.6285 145.1941 -31.5465 -178.4085 -1.6759 -1.6626 175.07 179.4497 -1.2716 2.5 -178.2212 -0.1803 179.0949 -176.93 2.3452 -1.4876 179.1686 179.2405 -0.1033 1.2476 -179.7894 -178.0256 0.9374 -0.4225 -179.3853 178.9197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,3,12,13,4,5,9,11,10,6,7,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30O1OCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s6;s9;s2s7;s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.102305 0.000000 4.115393 4.292852 0.000000 3.693528 5.205034 1.532096 0.000000 3.679605 2.946444 1.532687 2.514610 0.000000 2.366890 4.965978 2.518789 1.499719 2.954734 0.000000 2.349052 2.404607 2.500660 2.949056 1.498294 2.572182 0.000000 1.222295 3.721414 2.901662 2.580293 2.568067 1.501746 1.480033 0.000000 2.755384 6.118092 3.735947 2.504633 4.296843 1.343087 3.775743 2.439697 0.000000 4.225448 7.446164 4.411764 3.019116 5.304144 2.501145 5.067569 3.846408 1.473553 0.000000 2.747357 1.357809 3.704918 4.297295 2.503637 3.786374 1.352900 2.430606 4.852071 6.232319 0.000000 5.114054 8.015271 4.672731 3.523019 5.824853 3.300769 5.722118 4.648305 2.495391 1.403695 6.877711 0.000000 5.032983 8.365718 5.343317 3.831400 6.145176 3.454128 5.969358 4.740313 2.488785 1.403578 7.146770 2.430752 0.000000 6.467687 9.351667 5.763999 4.605484 7.018441 4.597862 7.046712 6.000314 3.774573 2.423631 8.238939 1.397198 2.799880 0.000000 6.404147 9.651697 6.316029 4.842793 7.283903 4.707952 7.247233 6.071116 3.770194 2.423444 8.463331 2.799623 1.397253 2.421627 0.000000 7.020611 10.096117 6.500620 5.171068 7.670350 5.176030 7.717875 6.606925 4.273031 2.799650 8.947996 2.424066 2.424244 1.398726 1.398721 0.000000 5.191408 4.954808 1.105869 2.175680 2.179075 3.470444 3.459186 3.970672 4.608553 5.049418 4.584977 5.192443 5.861662 6.101225 6.675684 6.784317 0.000000 4.240012 4.375263 1.108037 2.175368 2.176816 2.816302 2.780778 3.128040 3.881092 4.547182 3.807271 4.543538 5.679559 5.668493 6.609253 6.607088 1.770294 0.000000 4.123875 5.555288 2.181002 1.111968 2.802093 2.132955 3.377186 3.077649 3.008023 3.393576 4.705352 4.125196 3.812787 5.046648 4.793448 5.334781 2.502534 3.097378 0.000000 4.499089 6.182319 2.174532 1.110888 3.479893 2.156589 3.962294 3.479035 2.675760 2.644489 5.287731 2.791248 3.491762 3.707319 4.255810 4.348380 2.500393 2.501559 1.767007 0.000000 4.491900 2.571125 2.178812 3.481995 1.110823 3.982766 2.157257 3.474671 5.312375 6.308214 2.655785 6.702575 7.207049 7.880617 8.310684 8.613106 2.500962 2.516977 3.802896 4.327971 0.000000 4.077473 3.410882 2.177479 2.778861 1.112073 3.333180 2.137644 3.034384 4.634732 5.573029 3.051747 6.261086 6.186178 7.379006 7.313959 7.849290 2.514990 3.096847 2.605090 3.789268 1.775203 0.000000 2.425778 6.281637 4.598386 3.504000 4.928851 2.124068 4.098102 2.631399 1.101248 2.174406 4.945282 3.147861 2.974567 4.375603 4.253896 4.823105 5.554743 4.662397 3.971089 3.762875 5.912366 5.287334 0.000000 2.539092 2.000319 4.620817 5.012439 3.534109 4.210390 2.185815 2.729376 5.056114 6.506078 1.094921 7.198873 7.407444 8.586905 8.761587 9.286280 5.573289 4.636224 5.443351 5.970329 3.744886 4.035724 4.906295 0.000000 4.957630 7.564526 4.365675 3.515547 5.543481 3.276844 5.410548 4.460029 2.709132 2.162954 6.485263 1.088513 3.416451 2.161058 3.888126 3.411620 4.937057 3.991293 4.352326 2.832720 6.307097 6.154989 3.306399 6.806479 0.000000 4.809342 8.210623 5.565314 4.046998 6.126099 3.546579 5.865685 4.629323 2.699434 2.163581 6.982970 3.417007 1.088680 3.888555 2.160781 3.411616 6.122966 6.044828 3.811861 3.978579 7.226774 6.018133 3.010150 7.193544 4.315125 0.000000 7.245197 9.925852 6.269971 5.292656 7.616016 5.382693 7.705470 6.746849 4.649755 3.410277 8.870211 2.156657 3.888791 1.088917 3.408393 2.159430 6.528297 6.029281 5.829616 4.313638 8.386790 8.063506 5.233005 9.237422 2.487390 4.977464 0.000000 7.144139 10.423751 7.152801 5.656105 8.046411 5.549038 8.029026 6.858352 4.643453 3.410084 9.238008 3.888633 2.156591 3.408531 1.089011 2.159577 7.460491 7.542427 5.435184 5.134992 9.094496 7.956455 5.051729 9.524582 4.977136 2.486557 4.307752 0.000000 8.107706 11.146005 7.440025 6.150190 8.660409 6.245346 8.773189 7.687515 5.361047 3.887691 10.016072 3.409436 3.409544 2.159674 2.159616 1.088041 7.631854 7.537881 6.267445 5.270133 9.580721 8.816081 5.890088 10.369662 4.309852 4.309604 2.487178 2.487250 0.000000 4.616326 0.999619 3.855094 4.961298 2.507183 5.017867 2.525570 3.987677 6.272400 7.495368 1.971580 8.000964 8.403356 9.282320 9.628796 10.026381 4.333099 4.009923 5.262839 5.906291 1.839351 2.935142 6.600908 2.868496 7.555535 8.294572 9.822882 10.398600 11.045408 0.000000 1.5333707 0.2359100 0.2201992 -9.91467 -9.90893 -9.90783 -9.90598 -9.90543 -9.90529 -9.90446 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2.447516 1.414949 1.414816 0.000000 5.292631 5.096580 1.106134 2.190616 2.181108 3.488067 3.496633 4.018995 4.645976 5.215871 4.675023 4.895543 6.571725 6.019530 7.443741 7.210423 0.000000 4.294441 4.733158 1.106680 2.184836 2.188959 2.760033 2.896242 3.153815 3.794333 4.527148 4.067593 4.319002 5.936014 5.584532 6.912417 6.770086 1.785249 0.000000 4.085150 5.250014 2.165757 1.111833 2.695641 2.149239 3.127274 2.958171 3.170017 3.809976 4.393348 4.048299 4.894101 5.216730 5.891126 6.032345 2.537621 3.087242 0.000000 4.601042 6.276747 2.196965 1.099994 3.486666 2.181440 3.971255 3.518384 2.765186 2.892369 5.342983 2.593599 4.186479 3.742219 4.977059 4.800803 2.489827 2.586879 1.766485 0.000000 4.529620 2.737043 2.176851 3.482235 1.112719 3.969928 2.184890 3.479370 5.295956 6.387363 2.736624 6.499129 7.684302 7.823660 8.831451 8.898470 2.544233 2.467647 3.744331 4.339600 0.000000 4.368792 3.214816 2.166762 2.833016 1.111301 3.534588 2.171920 3.242492 4.895413 5.936125 2.967145 6.181417 7.108485 7.463741 8.243364 8.404223 2.429976 3.083911 2.554675 3.775501 1.782943 0.000000 2.299913 6.215023 4.551253 3.519730 4.901748 2.080091 3.995083 2.512145 1.101992 2.186975 4.843153 3.444437 2.699340 4.608285 4.085792 4.873676 5.528466 4.526443 4.015848 3.840049 5.776538 5.452558 0.000000 2.446491 2.061332 4.695357 4.930757 3.537071 4.157079 2.162488 2.654700 5.008242 6.480566 1.092094 7.317699 7.321454 8.711412 8.715051 9.340705 5.631193 4.860985 5.065779 5.977968 3.799782 3.968644 4.721631 0.000000 5.243846 7.625226 3.678781 2.878602 5.047556 3.070427 5.261076 4.467617 2.810974 2.187162 6.568867 1.094787 3.439527 2.167339 3.918347 3.437488 4.046450 3.428993 3.739379 2.062265 5.740735 5.606274 3.783571 7.027049 0.000000 4.606749 8.505553 6.321191 4.944172 6.927671 3.943673 6.230910 4.789821 2.670857 2.179247 7.146472 3.436372 1.096690 3.913665 2.174720 3.440215 7.088491 6.411727 5.201674 4.820659 7.907957 7.272560 2.475952 7.015811 4.347074 0.000000 7.443366 10.091846 6.020196 5.122747 7.445477 5.351032 7.701121 6.807320 4.732093 3.456289 9.014314 2.172516 3.912672 1.095900 3.437688 2.179397 6.154534 5.819076 5.734542 4.120867 8.144799 7.880365 5.558306 9.422488 2.487671 5.009151 0.000000 7.020874 10.784510 7.925955 6.521948 8.839979 5.906661 8.405284 7.034653 4.660844 3.460119 9.455529 3.920506 2.173577 3.438653 1.095643 2.180728 8.479773 7.959300 6.790674 6.006200 9.804343 9.152791 4.776304 9.426227 5.013768 2.500522 4.346436 0.000000 8.161489 11.459646 7.814978 6.596712 9.056473 6.446623 9.004885 7.834051 5.429392 3.955765 10.234713 3.445187 3.441458 2.183021 2.183095 1.095601 8.111547 7.737046 7.006169 5.743872 9.909784 9.407647 5.946319 10.436303 4.340150 4.346379 2.513926 2.516477 0.000000 4.672706 0.992875 4.018157 4.974912 2.525799 5.072755 2.563706 4.030163 6.346620 7.653722 1.981641 8.059524 8.793367 9.439627 10.071658 10.366857 4.480451 4.357247 4.987513 5.992667 2.059677 2.669906 6.536230 2.902122 7.448411 8.779026 9.898377 10.946640 11.424548 0.000000 1.5085248 0.2300798 0.2037247 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= 183 183 183 183 183 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 6929 LenP2D= 23081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.094716886286 -691.107465515223 -0.012748628937 -691.274833300413 -0.167367785190 -690.698756271282 0.576077029131 -691.335011759452 -0.636255488170 -691.384191732871 -0.049179973419 -691.385428985945 -0.001237253074 -691.385727872244 -0.000298886299 -691.385780958407 -0.000053086162 -691.385784673765 -0.000003715359 -691.385808120109 -0.000023446344 -691.385807515489 0.000000604620 -691.385808495316 -0.000000979827 -691.385808539692 -0.000000044376 -691.385808564639 -0.000000024947 -691.385808566456 -0.000000001817 -691.385808566591 -0.000000000135 -691.385808566578 0.000000000013 -691.385808567 18 6.886961937094e+02 -3.618374425955e+03 1.234616723326e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.78979437e-01 -1.75952114e+00 2.04541838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004460057 0.078948820 -0.006708076 0.024205435 -0.018075053 0.000241126 0.000484768 -0.008591341 -0.002594016 -0.010799895 -0.011443927 0.001461510 0.006433575 -0.007583242 0.003638273 0.014342679 -0.007611036 0.001083794 -0.016178460 -0.001960152 0.002543970 -0.001075364 -0.052481793 0.003543973 -0.013347122 0.018114327 -0.003646762 0.008468877 0.001228458 0.000203787 0.004159318 0.017657273 -0.003199421 0.001577400 -0.002447209 -0.005070213 0.000004837 0.003242454 0.004916420 -0.004632837 -0.005080400 -0.008439162 -0.006304812 0.001668068 0.008670234 -0.010162323 -0.003328030 -0.000025041 -0.000138153 -0.000265544 0.001611017 0.000536003 0.001298514 0.000292071 0.002202598 -0.001820328 -0.000358303 0.002560806 0.001843174 0.001941948 -0.000650905 -0.004097349 -0.000267507 -0.001017163 -0.002310412 -0.000965339 0.006889397 -0.000975691 0.001366192 -0.008475412 -0.000560522 0.000500111 0.003216051 -0.000179154 -0.003732684 0.002295537 0.002279154 0.003445431 -0.001981888 -0.002259546 -0.003858851 -0.002798766 0.000613796 0.003846550 -0.005076362 -0.001568970 0.000014552 0.000802120 0.005745661 -0.000455584 0.078948820 0.011850609 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -691.400323808487 -691.400338447111 -0.000014638624 -691.400338135299 0.000000311812 -691.400338539304 -0.000000404005 -691.400338553886 -0.000000014582 -691.400338560194 -0.000000006308 -691.400338560638 -0.000000000444 -691.400338560691 -0.000000000053 -691.400338560696 -0.000000000005 -691.400338561 9 6.878944810312e+02 -3.585491267566e+03 1.218642548253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817684 -18.730947 -9.975788 -9.970879 -9.924131 -9.922968 -9.915761 -9.914687 -9.912943 -9.912689 -9.912488 -9.911748 -9.911448 -9.910442 -9.909617 -9.907165 -0.994287 -0.925013 -0.785112 -0.766631 -0.727202 -0.697463 -0.680245 -0.673135 -0.630092 -0.602715 -0.559599 -0.554562 -0.544561 -0.525596 -0.482267 -0.452791 -0.447442 -0.437664 -0.416082 -0.412752 -0.408963 -0.390870 -0.382171 -0.378412 -0.375662 -0.359873 -0.349477 -0.347115 -0.332872 -0.331876 -0.322419 -0.316791 -0.310047 -0.307585 -0.298713 -0.289207 -0.256482 -0.231925 -0.207732 -0.203028 -0.191083 -0.101434 -0.048665 -0.043120 -0.001817 0.014007 0.045155 0.074350 0.087360 0.096699 0.106242 0.122282 0.124926 0.126920 0.134098 0.135823 0.142015 0.142116 0.149486 0.154767 0.168636 0.171622 0.174782 0.182732 0.200830 0.208603 0.214173 0.223410 0.235174 0.246940 0.253854 0.256705 0.267399 0.271769 0.276249 0.277082 0.287689 0.301863 0.306396 0.312873 0.325124 0.330731 0.337230 0.344385 0.354643 0.361585 0.363750 0.367651 0.375265 0.386151 0.392060 0.397059 0.403913 0.405091 0.411955 0.421639 0.436103 0.440695 0.444381 0.455743 0.469465 0.483245 0.493549 0.498084 0.503405 0.513826 0.526514 0.535006 0.562240 0.564880 0.570902 0.600232 0.609685 0.623339 0.631792 0.648148 0.672096 0.680459 0.702586 0.717827 0.729760 0.749383 0.806702 0.819813 0.830325 0.854757 0.874141 0.899190 0.915898 0.923083 0.932194 0.952767 0.969348 0.973696 0.981245 1.002893 1.025225 1.033937 1.073653 1.099949 1.110299 1.119422 1.127108 1.155434 1.175494 1.189387 1.216113 1.254180 1.261245 1.306983 1.370312 1.401791 1.415468 1.485869 1.673430 1.714504 22.290816 22.418550 22.499688 22.543834 22.547004 22.571400 22.616759 22.639532 22.660434 22.663998 22.678405 22.717431 22.769284 22.782321 41.472201 41.577167 29.116863 29.117434 15.955400 15.955984 15.954838 15.957460 15.954314 15.953971 15.955479 15.955135 15.955801 15.955792 15.958099 15.954770 15.953380 15.956374 2.611017 2.574988 1.488626 1.465384 1.572769 1.640043 1.605864 1.657668 1.522365 1.672792 1.595695 1.421294 1.473235 1.530661 1.232761 1.136567 1.291555 1.296568 1.382077 1.218454 1.396045 1.310371 1.159234 1.416192 1.182718 1.421033 1.826768 1.472824 1.582537 1.490007 1.810857 1.375461 1.368834 1.344797 1.430781 1.541481 1.199843 1.139512 1.696237 1.455238 2.324994 1.691298 1.564243 1.375304 1.589212 1.531865 1.632067 1.264791 1.208080 1.509308 1.229000 1.459106 1.277732 1.232318 1.236781 1.202227 1.229219 1.793878 0.917250 1.304048 1.398342 1.555603 1.487297 1.231882 1.496498 1.606186 1.195981 1.295653 1.450231 1.383618 1.254539 1.338242 1.437449 1.604853 1.435761 1.371696 1.368484 1.430832 1.646151 1.288582 1.897666 1.614897 1.749858 1.567948 1.594893 1.929128 1.713590 1.719835 1.591167 1.656263 1.917302 2.045607 2.292649 2.087449 1.789779 1.941885 1.981055 2.235700 1.902542 2.237693 1.963428 1.811631 1.993985 2.268724 1.561675 1.869483 2.303487 1.973161 1.849795 2.688829 2.558868 2.300016 2.295706 2.744792 2.699054 2.161824 2.191266 2.489999 2.462476 2.210104 2.204261 2.503479 2.580846 2.563496 2.661957 2.652787 2.839240 2.945098 2.902860 2.869414 2.986184 2.954416 2.968665 2.915490 2.466328 2.967611 2.995240 3.028048 2.793975 2.820123 2.801135 2.683148 2.771955 2.708819 2.599275 2.767519 2.725451 2.835653 2.804973 2.699674 2.755778 2.889462 2.865731 2.903943 4.915395 5.137212 57.411474 57.407826 57.406066 57.409432 57.407950 57.410340 57.403988 57.403137 57.392601 57.385022 57.387693 57.387725 57.386558 57.393673 105.847640 105.843380 6.878944810312D+02 PT2794.900S 2018-03-15T10:56:29.000+01:00 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 28 29 30 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.207549 -0.378865 -0.419056 -0.540893 -0.524122 0.388480 0.266499 -0.142492 -0.454929 0.341651 -0.262606 -0.412322 -0.401125 -0.220330 -0.221615 -0.247124 0.217044 0.219897 0.225183 0.247864 0.168826 0.240601 0.282221 0.290911 0.251002 0.248869 0.230980 0.230955 0.232669 0.349378 0.00000 -9.92297 -9.91576 -9.91469 -9.91294 -9.91269 -9.91249 -9.91175 -9.91145 -9.91044 -9.90962 -9.90716 -0.99429 -0.92501 -0.78511 -0.76663 -0.72720 -0.69746 -0.68025 -0.67314 -0.63009 -0.60272 -0.55960 -0.55456 -0.54456 -0.52560 -0.48227 -0.45279 -0.44744 -0.43766 -0.41608 -0.41275 -0.40896 -0.39087 -0.38217 -0.37841 -0.37566 -0.35987 -0.34948 -0.34711 -0.33287 -0.33188 -0.32242 -0.31679 -0.31005 -0.30758 -0.29871 -0.28921 -0.25648 -0.23192 -0.20773 -0.20303 -0.19108 -0.10143 -0.04867 -0.04312 -0.00182 0.01401 0.04515 0.07435 0.08736 0.09670 0.10624 0.12228 0.12493 0.12692 0.13410 0.13582 0.14201 0.14212 0.14949 0.15477 0.16864 0.17162 0.17478 0.18273 0.20083 0.20860 0.21417 0.22341 0.23517 0.24694 0.25385 0.25670 0.26740 0.27177 0.27625 0.27708 0.28769 0.30186 0.30640 0.31287 0.32512 0.33073 0.33723 0.34438 0.35464 0.36159 0.36375 0.36765 0.37527 0.38615 0.39206 0.39706 0.40391 0.40509 0.41195 0.42164 0.43610 0.44070 0.44438 0.45574 0.46947 0.48325 0.49355 0.49808 0.50341 0.51383 0.52651 0.53501 0.56224 0.56488 0.57090 0.60023 0.60968 0.62334 0.63179 0.64815 0.67210 0.68046 0.70259 0.71783 0.72976 0.74938 0.80670 0.81981 0.83033 0.85476 0.87414 0.89919 0.91590 0.92308 0.93219 0.95277 0.96935 0.97370 0.98125 1.00289 1.02522 1.03394 1.07365 1.09995 1.11030 1.11942 1.12711 1.15543 1.17549 1.18939 1.21611 1.25418 1.26124 1.30698 1.37031 1.40179 1.41547 1.48587 1.67343 1.71450 22.29082 22.41855 22.49969 22.54383 22.54700 22.57140 22.61676 22.63953 22.66043 22.66400 22.67841 22.71743 22.76928 22.78232 41.47220 41.57717 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 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13252 0.85918 0.97171 0.86949 1.32874 1.03903 1.00108 0.45949 0.22625 0.36932 1.13233 0.85942 0.95331 0.88954 1.11631 1.06133 1.27210 0.34980 0.24968 0.50836 1.17429 0.81425 0.72260 0.63526 0.84229 0.91371 0.89959 0.04526 0.20578 0.17166 1.17423 0.81416 0.71885 0.68351 0.91545 0.86835 0.90064 0.18437 0.11727 0.17207 1.17426 0.81420 0.71912 0.67324 0.88849 0.86977 0.91327 0.16832 0.11999 0.20017 1.17441 0.81385 0.75301 0.40245 0.90824 0.89552 0.76945 -0.09185 -0.20639 0.22829 1.17430 0.81401 0.74405 0.37573 0.89992 0.88200 0.83445 -0.07155 -0.18517 0.26630 1.17459 0.81366 0.78004 0.44048 0.92728 0.85582 0.69390 0.18450 0.06612 0.19570 1.17439 0.81388 0.75007 0.64761 0.91273 0.96582 0.72303 0.00765 0.18511 0.23685 1.17438 0.81390 0.75622 0.43825 0.91147 0.86554 0.81777 -0.12780 -0.09807 0.05073 1.17451 0.81402 0.77413 0.53313 0.79915 0.96750 0.75572 0.08307 0.16272 0.19346 1.17439 0.81400 0.75262 0.55512 0.92710 0.85632 0.82421 0.10068 0.16587 0.20524 1.17440 0.81402 0.75359 0.55808 0.91721 0.87672 0.81069 0.04850 0.20840 0.22166 1.17442 0.81413 0.75484 0.52544 0.91474 0.87129 0.81850 -0.00596 0.18119 0.19630 1.17442 0.81414 0.75466 0.53168 0.92472 0.86832 0.81188 0.06482 0.10735 0.18539 1.17443 0.81416 0.75606 0.53435 0.93680 0.85715 0.80538 0.14143 0.07254 0.14655 0.51457 0.27129 0.51267 0.26186 0.50909 0.26778 0.51666 0.24337 0.51313 0.28700 0.51033 0.25471 0.50580 0.22287 0.50783 0.19465 0.51781 0.24883 0.51527 0.24208 0.51610 0.25667 0.51589 0.25491 0.51570 0.25323 0.48074 0.15577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256813 -0.392184 -0.424703 -0.548895 -0.540830 0.353029 0.265975 -0.132082 -0.417129 0.397602 -0.257418 -0.375558 -0.383261 -0.244867 -0.237381 -0.238841 0.214138 0.225467 0.223124 0.239967 0.199867 0.234961 0.271331 0.297515 0.233356 0.242646 0.227230 0.229196 0.231066 0.363491 0.00000 -3.29428045e-01 -1.85504679e+00 -2.02079156e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8373 -4.7151 -0.5136 4.8163 -84.5303 -92.8808 -95.2740 -13.5909 -2.2341 3.3371 6.3647 -1.9857 -4.3790 -13.5909 -2.2341 3.3371 -72.5977 1.8507 -23.2893 -0.8743 -45.3567 -9.7737 3.0772 3.5263 -8.0922 -16.7327 -5474.3424 -889.2552 -248.5421 -172.2105 -86.1429 42.1874 -92.0024 -13.7926 -98.8569 -1005.1009 -1016.1553 -177.5301 40.0526 -8.9881 18.5486 0 -691.4003386 6.247E-9 2.517E-5 4.7320054,-1.4763565,-3.2556489,-10.1045354,-1.6610193,2.4810396 C01 [X(C14H14O2)] -0.329428 -1.8550468 -0.2020792 @ -0.000018861 -0.000058494 -0.000003230 0.000064912 -0.000030542 0.000017851 0.000001416 0.000029352 0.000026794 0.000021258 -0.000020491 -0.000023026 0.000002398 -0.000043215 -0.000010504 -0.000028296 -0.000039244 0.000023814 -0.000047221 -0.000053536 0.000010928 0.000054158 0.000146316 -0.000009348 0.000008774 0.000004293 0.000030255 -0.000005436 -0.000038162 -0.000035645 -0.000023109 0.000035121 0.000019343 -0.000014967 0.000019363 0.000001311 0.000010771 -0.000002256 0.000009076 0.000018765 0.000003842 -0.000006202 -0.000012743 -0.000006418 -0.000000848 -0.000009162 0.000014650 0.000009280 -0.000005493 -0.000001250 0.000002323 0.000001966 0.000001558 -0.000003430 -0.000006662 0.000003086 -0.000003563 -0.000008897 0.000011028 -0.000018060 -0.000004395 0.000011156 -0.000012434 0.000016510 0.000011150 -0.000005564 0.000012030 0.000008320 -0.000011521 -0.000013912 -0.000002095 0.000002316 0.000001354 -0.000006039 0.000003127 -0.000000279 0.000002903 0.000006907 -0.000003213 0.000001211 -0.000004848 0.000002758 0.000002474 0.000005561 -0.000001868 -0.000002427 -0.000006713 -0.000012555 -0.000001653 -0.000013949 200.14859999999993 AuxInfo=1/0/N:16,14,15,3,12,13,4,5,9,11,10,6,7,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30O1OCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s6;s9;s2s7;s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000271821 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C14H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,14,15,3,12,13,4,5,9,11,10,6,7,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30O1OCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s6;s9;s2s7;s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7031.inp" -scrdir="/scratch/" chk=000271821-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 000271821 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000103 0.000032 0.071586 0.021280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.295498e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 987.5538799559 188 440 188 57 57 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,3,12,13,4,5,9,11,10,6,7,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30O1OCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s6;s9;s2s7;s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.151105 0.000000 4.213617 4.458549 0.000000 3.763112 5.214823 1.545559 0.000000 3.809462 2.978393 1.544801 2.520925 0.000000 2.434648 5.022698 2.529878 1.520504 3.012695 0.000000 2.416171 2.456078 2.552520 2.905882 1.527125 2.571315 0.000000 1.279975 3.765379 2.951116 2.584453 2.645122 1.511496 1.492599 0.000000 2.787365 6.192031 3.759206 2.588665 4.376717 1.373510 3.794406 2.450010 0.000000 4.242945 7.583224 4.541244 3.251196 5.478038 2.590289 5.145369 3.891013 1.475467 0.000000 2.770720 1.386392 3.818555 4.272364 2.526731 3.804821 1.372864 2.438295 4.885804 6.312852 0.000000 5.280522 8.142678 4.451513 3.356361 5.695746 3.250916 5.707791 4.688797 2.563689 1.426288 6.982992 0.000000 4.943226 8.631018 5.900601 4.527354 6.729609 3.756350 6.245010 4.875578 2.487528 1.426595 7.306357 2.442955 0.000000 6.609724 9.545501 5.721845 4.637669 7.034649 4.634542 7.109234 6.078753 3.845025 2.467991 8.389799 1.410656 2.817059 0.000000 6.345394 9.964266 6.907638 5.541144 7.892781 5.001685 7.546448 6.224234 3.796948 2.472004 8.660345 2.824894 1.409842 2.443464 0.000000 7.071849 10.380344 6.837248 5.591701 8.030672 5.364397 7.926783 6.740605 4.333933 2.860167 9.145784 2.452510 2.447516 1.414948 1.414816 0.000000 5.292631 5.096581 1.106134 2.190616 2.181109 3.488067 3.496633 4.018995 4.645976 5.215870 4.675023 4.895542 6.571724 6.019529 7.443741 7.210423 0.000000 4.294441 4.733158 1.106680 2.184836 2.188959 2.760033 2.896243 3.153815 3.794333 4.527147 4.067593 4.319002 5.936013 5.584532 6.912417 6.770086 1.785249 0.000000 4.085151 5.250015 2.165756 1.111832 2.695642 2.149239 3.127274 2.958171 3.170017 3.809976 4.393348 4.048298 4.894101 5.216730 5.891125 6.032345 2.537621 3.087241 0.000000 4.601043 6.276748 2.196965 1.099994 3.486667 2.181440 3.971256 3.518383 2.765187 2.892369 5.342983 2.593599 4.186479 3.742219 4.977059 4.800802 2.489827 2.586879 1.766485 0.000000 4.529620 2.737044 2.176852 3.482236 1.112719 3.969929 2.184890 3.479371 5.295957 6.387363 2.736624 6.499130 7.684303 7.823660 8.831451 8.898471 2.544234 2.467648 3.744331 4.339601 0.000000 4.368793 3.214817 2.166762 2.833017 1.111301 3.534589 2.171921 3.242492 4.895414 5.936124 2.967145 6.181418 7.108485 7.463742 8.243364 8.404223 2.429976 3.083911 2.554676 3.775502 1.782943 0.000000 2.299914 6.215023 4.551253 3.519729 4.901748 2.080090 3.995083 2.512145 1.101992 2.186975 4.843154 3.444437 2.699340 4.608285 4.085792 4.873676 5.528465 4.526443 4.015847 3.840049 5.776538 5.452558 0.000000 2.446491 2.061332 4.695357 4.930756 3.537070 4.157079 2.162487 2.654700 5.008242 6.480565 1.092094 7.317699 7.321453 8.711412 8.715051 9.340705 5.631193 4.860985 5.065778 5.977968 3.799782 3.968644 4.721630 0.000000 5.243846 7.625226 3.678781 2.878601 5.047556 3.070427 5.261076 4.467617 2.810975 2.187163 6.568867 1.094788 3.439527 2.167339 3.918348 3.437488 4.046449 3.428992 3.739378 2.062264 5.740735 5.606274 3.783571 7.027049 0.000000 4.606749 8.505553 6.321191 4.944173 6.927671 3.943673 6.230911 4.789820 2.670857 2.179247 7.146472 3.436373 1.096691 3.913665 2.174721 3.440216 7.088491 6.411727 5.201674 4.820659 7.907957 7.272560 2.475952 7.015811 4.347074 0.000000 7.443366 10.091847 6.020196 5.122747 7.445478 5.351031 7.701121 6.807320 4.732093 3.456289 9.014314 2.172516 3.912672 1.095901 3.437688 2.179397 6.154534 5.819076 5.734542 4.120867 8.144800 7.880365 5.558306 9.422488 2.487671 5.009151 0.000000 7.020875 10.784511 7.925955 6.521948 8.839979 5.906661 8.405284 7.034653 4.660843 3.460119 9.455530 3.920506 2.173577 3.438652 1.095643 2.180727 8.479773 7.959300 6.790674 6.006200 9.804343 9.152791 4.776304 9.426227 5.013768 2.500522 4.346436 0.000000 8.161489 11.459646 7.814978 6.596712 9.056473 6.446622 9.004885 7.834050 5.429392 3.955765 10.234714 3.445186 3.441457 2.183020 2.183094 1.095601 8.111547 7.737046 7.006169 5.743872 9.909784 9.407647 5.946318 10.436303 4.340150 4.346379 2.513927 2.516476 0.000000 4.672707 0.992876 4.018158 4.974913 2.525798 5.072756 2.563707 4.030164 6.346621 7.653722 1.981642 8.059524 8.793367 9.439627 10.071659 10.366858 4.480451 4.357247 4.987514 5.992667 2.059677 2.669906 6.536230 2.902122 7.448412 8.779026 9.898378 10.946641 11.424549 0.000000 C14H14O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:16,14,15,3,12,13,4,5,9,11,10,6,7,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:30O1OCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6s7;s6;s9;s2s7;s10;s10;s12;s13;s14s15;s3;s3;s4;s4;s5;s5;s9;s11;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5085248 0.2300798 0.2037247 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= 7750 NPrTT= 39718 LenC2= 6929 LenP2D= 23081. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 9.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 183 183 183 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -691.124841389080 -691.091407757658 0.033433631422 -691.263279561891 -0.171871804233 -691.331327411006 -0.068047849114 -691.394023045205 -0.062695634200 -691.398547639363 -0.004524594157 -691.399904179274 -0.001356539912 -691.400164055219 -0.000259875945 -691.400179358638 -0.000015303419 -691.400333386272 -0.000154027634 -691.400331609746 0.000001776526 -691.400333906100 -0.000002296354 -691.400333915324 -0.000000009224 -691.400333947688 -0.000000032364 -691.400333955092 -0.000000007404 -691.400333955284 -0.000000000192 -691.400333955350 -0.000000000065 -691.400333955330 0.000000000020 -691.400333955 18 6.878944870721e+02 -3.585491299528e+03 1.218642598544e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208734. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.03D-15 1.08D-09 XBig12= 9.31D+02 1.89D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.03D-15 1.08D-09 XBig12= 1.39D+02 2.41D+00. 90 vectors produced by pass 2 Test12= 8.03D-15 1.08D-09 XBig12= 5.93D-01 1.07D-01. 90 vectors produced by pass 3 Test12= 8.03D-15 1.08D-09 XBig12= 3.58D-04 2.39D-03. 61 vectors produced by pass 4 Test12= 8.03D-15 1.08D-09 XBig12= 3.46D-08 1.70D-05. 7 vectors produced by pass 5 Test12= 8.03D-15 1.08D-09 XBig12= 2.36D-12 1.11D-07. 2 vectors produced by pass 6 Test12= 8.03D-15 1.08D-09 XBig12= 9.43D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 302.041 0.734 148.727 2.277 -5.427 80.807 558.165 3.751 301.598 5.027 -15.062 135.338 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1628.100S 2018-03-15T11:03:25.000+01:00 -18.81768 -18.73095 -9.97579 -9.97088 -9.92413 -9.92297 -9.91577 -9.91469 -9.91294 -9.91268 -9.91248 -9.91174 -9.91145 -9.91043 -9.90962 -9.90717 -0.99429 -0.92501 -0.78511 -0.76663 -0.72720 -0.69746 -0.68024 -0.67314 -0.63009 -0.60272 -0.55960 -0.55456 -0.54456 -0.52560 -0.48227 -0.45279 -0.44744 -0.43767 -0.41608 -0.41275 -0.40896 -0.39087 -0.38217 -0.37841 -0.37566 -0.35987 -0.34948 -0.34711 -0.33287 -0.33187 -0.32242 -0.31679 -0.31005 -0.30758 -0.29871 -0.28921 -0.25648 -0.23192 -0.20773 -0.20303 -0.19108 -0.10143 -0.04866 -0.04311 -0.00181 0.01401 0.04515 0.07435 0.08737 0.09670 0.10625 0.12228 0.12494 0.12693 0.13410 0.13582 0.14202 0.14212 0.14948 0.15477 0.16864 0.17162 0.17478 0.18274 0.20083 0.20861 0.21419 0.22342 0.23517 0.24694 0.25388 0.25672 0.26740 0.27178 0.27625 0.27708 0.28773 0.30186 0.30639 0.31290 0.32512 0.33073 0.33723 0.34439 0.35464 0.36159 0.36376 0.36766 0.37529 0.38622 0.39208 0.39707 0.40391 0.40509 0.41194 0.42166 0.43609 0.44069 0.44439 0.45575 0.46947 0.48324 0.49355 0.49809 0.50341 0.51383 0.52649 0.53500 0.56224 0.56488 0.57090 0.60023 0.60965 0.62335 0.63176 0.64814 0.67208 0.68044 0.70258 0.71781 0.72976 0.74936 0.80669 0.81982 0.83032 0.85475 0.87415 0.89919 0.91591 0.92308 0.93220 0.95277 0.96935 0.97370 0.98125 1.00290 1.02523 1.03392 1.07365 1.09996 1.11030 1.11943 1.12710 1.15544 1.17550 1.18939 1.21611 1.25420 1.26125 1.30699 1.37031 1.40179 1.41549 1.48587 1.67344 1.71450 22.29082 22.41855 22.49968 22.54384 22.54701 22.57140 22.61676 22.63953 22.66043 22.66400 22.67840 22.71743 22.76929 22.78231 41.47220 41.57717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.256817 -0.392183 -0.424754 -0.548813 -0.540748 0.352769 0.265920 -0.131973 -0.417062 0.397775 -0.257389 -0.375623 -0.383197 -0.244864 -0.237444 -0.238841 0.214157 0.225497 0.223110 0.239971 0.199847 0.234930 0.271288 0.297498 0.233355 0.242611 0.227216 0.229220 0.231056 0.363487 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O C C C C C C C C C C C C C C -0.256817 -0.028695 0.014900 -0.085732 -0.105971 0.352769 0.265920 -0.131973 -0.145775 0.397775 0.040109 -0.142268 -0.140586 -0.017648 -0.008224 -0.007785 0.00000 2.79573327e-01 1.84470015e+00 3.30899811e-01 3.02041019e+02 7.33579105e-01 1.48727060e+02 2.27733438e+00 -5.42710904e+00 8.08066473e+01 -5.1829 -0.0008 -0.0004 0.0002 5.4653 11.2504 28.2992 36.0379 51.0467 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2908 35.8406 51.0379 86.5065 131.4217 178.3102 203.3982 230.5193 239.6673 256.1309 321.0595 347.1453 369.0772 404.9074 419.6828 462.0591 482.4812 524.6884 553.1143 561.2068 607.5134 616.5993 662.0058 700.6396 708.9270 736.0668 766.1095 802.9603 850.1917 858.5850 894.7692 914.5207 923.9624 929.0947 933.4700 955.8905 975.9901 988.0446 995.9680 1027.4999 1056.0145 1065.2018 1085.2903 1112.3085 1131.1239 1155.3773 1173.1714 1176.1329 1192.4959 1217.2707 1261.8361 1264.3781 1302.9520 1321.0996 1325.5199 1332.0283 1334.9252 1352.3430 1366.9801 1387.5792 1435.3413 1456.0201 1472.1286 1472.7615 1483.2316 1499.7711 1578.1274 1605.0433 1608.3711 1647.1256 2924.2134 2952.7706 2970.8591 2997.2478 3055.8545 3074.4266 3094.5699 3123.0877 3128.6444 3142.2733 3153.1940 3166.6153 3196.0523 3526.0603 6.1205 3.9527 3.5955 5.2885 3.1909 5.3057 4.0776 6.3790 2.9039 3.2671 2.8884 4.0814 1.8051 2.8732 2.8207 3.9733 3.8589 3.0188 6.1876 2.0367 3.2109 4.6841 4.1323 1.9628 2.8611 3.7141 2.3021 3.8658 1.2499 1.5197 2.2120 1.4335 2.1221 1.4808 3.4458 1.5654 1.4182 5.3315 1.3347 2.1625 1.8849 2.0369 1.6432 2.0550 1.4801 1.5205 1.0769 1.6519 1.1244 2.2306 1.2327 2.0383 1.9365 1.4204 1.7090 1.4485 1.4256 1.6327 2.6512 2.6417 2.2171 1.0946 1.0979 1.2661 1.7877 9.7061 5.7210 7.1971 6.0463 8.6129 1.0598 1.0717 1.0960 1.0632 1.1040 1.0865 1.0883 1.0854 1.0874 1.0924 1.0957 1.1014 1.0941 1.0648 0.0029 0.0030 0.0055 0.0233 0.0325 0.0994 0.0994 0.1997 0.0983 0.1263 0.1754 0.2898 0.1449 0.2775 0.2927 0.4998 0.5293 0.4897 1.1153 0.3779 0.6982 1.0493 1.0670 0.5677 0.8472 1.1856 0.7961 1.4685 0.5323 0.6601 1.0434 0.7064 1.0674 0.7531 1.7690 0.8427 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