Gaussian 09 GINC-KIMIK2080 CBGUSER 000125010 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 297.994422 0 1 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25444.inp" -scrdir="/scratch/" chk=000125010.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125010 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 31 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 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 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 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 8 9 11 12 14 14 14 15 15 16 16 17 18 18 4 8 9 10 7 11 12 13 15 17 17 14 25 16 26 18 27 28 29 30 15 16 19 18 20 17 21 22 23 24 1.6193 1.6172 1.617 1.5007 1.619 1.6172 1.6171 1.5007 1.4417 1.4366 1.4243 1.4153 0.9721 1.412 0.9724 1.4173 0.9809 0.9809 0.9809 0.9809 1.5237 1.5122 1.0959 1.5188 1.0973 1.5192 1.0965 1.0937 1.095 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 8 8 9 7 7 7 11 11 12 15 1 14 16 2 1 1 2 2 5 5 5 15 15 16 3 3 3 14 14 18 6 6 6 14 14 17 3 3 3 4 4 16 7 7 7 15 15 23 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 11 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 10 9 10 10 11 12 13 12 13 13 17 17 25 26 18 27 28 29 30 15 16 19 16 19 19 14 18 20 18 20 20 14 17 21 17 21 21 4 16 22 16 22 22 15 23 24 23 24 24 103.7197 102.9193 114.9736 103.2934 115.3081 114.9924 103.7202 102.9038 114.9827 103.2921 115.3164 114.9886 108.5774 118.5073 108.4556 108.0111 118.4799 118.929 118.9344 118.9297 118.9263 110.9716 111.9501 108.2186 101.2129 112.8089 111.6382 106.8162 109.479 106.4722 112.9984 111.7164 109.1141 112.0949 113.2606 108.4484 101.3701 110.4982 111.0716 110.2689 104.9356 109.4384 110.3051 110.6953 111.0496 108.7221 108.5034 109.8332 110.1381 110.3686 109.2471 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 10 4 9 10 4 8 10 11 12 13 7 12 13 7 11 13 17 17 17 15 15 15 1 1 1 25 25 25 26 26 26 2 2 2 5 5 5 16 16 16 19 19 19 5 5 5 15 15 15 19 19 19 3 3 3 14 14 14 20 20 20 6 6 6 14 14 14 21 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 15 15 15 17 17 17 17 17 17 14 14 14 16 16 16 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 17 27 27 27 28 28 28 18 18 18 29 29 29 30 30 30 14 18 20 4 16 22 3 16 22 15 16 19 14 17 21 15 23 24 3 18 20 3 18 20 3 18 20 6 17 21 6 17 21 6 17 21 7 23 24 7 23 24 7 23 24 3 4 22 3 4 22 3 4 22 53.1823 -54.2056 179.9903 175.3331 -77.5595 48.7358 -173.8461 78.4422 -48.0541 53.1772 -54.2044 -179.9978 175.3874 -77.5222 48.7726 -173.8536 78.4396 -48.064 4.8969 127.5695 -114.6049 -97.9669 20.8079 140.0395 -90.5931 153.9651 30.6549 57.0401 -55.2316 -178.6805 -61.3166 52.6432 176.4187 179.9925 -60.2219 59.1343 -147.32 92.2347 -31.266 -28.3671 -148.8124 87.6869 91.0509 -29.3943 -152.8951 -81.1268 157.7834 39.9632 160.6258 39.5361 -78.2842 40.3738 -80.7159 161.4638 60.6095 -58.1537 -178.8623 179.5232 60.76 -59.9487 -55.5514 -174.3146 64.9767 -158.3669 -39.6165 83.4874 -38.0982 80.6523 -156.2439 79.306 -161.9435 -38.8397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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= 9870 NPrTT= 49240 LenC2= 8373 LenP2D= 26034. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.30D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 67 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00180 0.00420 0.00619 0.00728 0.00970 0.01167 0.01464 0.01570 0.01831 0.03050 0.03359 0.03735 0.04403 0.04793 0.05159 0.05587 0.05639 0.05894 0.06235 0.06309 0.06476 0.07272 0.07909 0.08248 0.10409 0.10910 0.11169 0.11258 0.11343 0.12153 0.12741 0.13603 0.13768 0.14032 0.14269 0.15525 0.15608 0.16120 0.16413 0.16464 0.17359 0.17684 0.18607 0.19571 0.20189 0.20941 0.21697 0.22911 0.24317 0.26594 0.27313 0.29181 0.30025 0.30396 0.31526 0.33716 0.34046 0.34118 0.34356 0.34421 0.34425 0.34659 0.34984 0.37638 0.38778 0.42002 0.42983 0.43357 0.44364 0.45799 0.48066 0.49118 0.51237 0.51338 0.52446 0.53015 0.53140 0.55864 0.74803 0.76183 0.80405 1.86026 3.63872 RFO step: Lambda=-4.41222493D-07. 1 2 3 0.00118114 0.00000245 0.00000000 0.00000116 0.00000023 0.00000023 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 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 D71 D72 3.28146 3.18007 3.34565 2.97678 3.22267 3.26999 3.23975 2.97967 2.84920 2.71095 2.83461 2.74475 1.87359 2.71933 1.87906 2.80963 1.94723 1.87068 1.91153 1.87102 2.94334 2.95080 2.08580 2.88115 2.08726 2.92253 2.09132 2.07721 2.08790 2.08567 1.79964 1.72167 2.04671 1.78629 2.04886 2.01299 1.85306 1.75861 2.00562 1.69727 2.03660 2.06760 1.89756 2.15181 1.92276 1.88168 2.13004 1.95371 2.00861 2.08267 2.01844 1.98090 2.02175 1.82050 1.80727 1.93653 1.89819 1.85418 1.92406 1.85001 1.97083 1.94317 1.91682 2.02419 2.00424 1.84567 1.77667 1.91413 1.89665 1.94309 1.85606 1.89254 1.80427 1.92036 2.04605 1.90555 1.94294 1.84066 1.94004 1.91682 1.91525 2.14919 0.31797 -1.85364 -1.25891 0.52241 2.74522 -2.45609 1.98481 -0.26076 0.56681 -1.19393 2.84563 1.34416 -3.13323 -0.91684 -2.73227 1.66496 -0.52943 -0.10150 2.03938 -2.17034 -1.48290 0.47053 2.68530 -1.40634 2.89082 0.69231 1.28585 -0.80204 -2.88748 -1.29737 0.76960 2.86055 -1.94345 0.20491 2.28102 -2.50512 1.66700 -0.49876 -0.29880 -2.40986 1.70756 1.73484 -0.37621 -2.54198 -1.35859 2.73625 0.72986 2.74442 0.55607 -1.45032 0.68393 -1.50441 2.77238 1.11533 -1.03476 3.12559 -3.09702 1.03608 -1.08676 -0.91686 -3.06694 1.09341 -2.84392 -0.79582 1.31983 -0.64242 1.40569 -2.76185 1.37682 -2.85826 -0.74261 -0.00013 0.00004 0.00002 0.00013 -0.00004 -0.00023 0.00008 0.00017 0.00003 0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00003 -0.00002 0.00012 -0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00009 -0.00004 -0.00004 0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00001 -0.00001 0.00004 0.00004 0.00001 0.00007 -0.00001 0.00000 0.00002 -0.00002 0.00005 0.00012 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00007 -0.00003 0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00002 0.00000 0.00003 0.00000 -0.00001 -0.00002 -0.00008 -0.00001 -0.00001 -0.00002 -0.00002 0.00009 0.00000 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00001 0.00007 0.00001 0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00005 -0.00012 -0.00009 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00006 -0.00004 -0.00004 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00005 0.00000 0.00000 0.00004 -0.00001 -0.00089 0.00016 -0.00016 0.00005 -0.00015 -0.00026 -0.00008 0.00019 -0.00025 -0.00028 -0.00020 0.00015 0.00002 0.00001 0.00005 -0.00008 -0.00005 -0.00007 0.00010 0.00000 0.00003 0.00014 -0.00002 0.00008 0.00000 0.00008 -0.00002 0.00003 0.00000 0.00002 -0.00006 -0.00017 0.00008 -0.00012 0.00016 0.00004 -0.00039 0.00014 0.00018 0.00024 -0.00013 -0.00003 0.00005 0.00093 -0.00010 -0.00021 -0.00009 -0.00005 0.00065 0.00005 -0.00014 -0.00009 -0.00017 -0.00009 0.00019 0.00016 0.00002 0.00005 0.00001 0.00008 0.00009 0.00000 -0.00021 -0.00006 -0.00014 0.00006 0.00003 0.00002 0.00010 0.00017 -0.00002 0.00004 -0.00015 0.00004 -0.00007 -0.00043 0.00001 0.00030 0.00012 0.00007 -0.00005 0.00149 0.00168 0.00171 0.00062 0.00039 0.00045 0.00215 0.00229 0.00215 0.00080 0.00059 0.00042 0.00029 0.00044 0.00050 0.00205 0.00238 0.00238 -0.00162 -0.00147 -0.00168 0.00105 0.00095 0.00088 -0.00144 -0.00141 -0.00125 -0.00023 -0.00028 -0.00014 -0.00067 -0.00079 -0.00071 -0.00196 -0.00210 -0.00198 0.00175 0.00165 0.00187 0.00161 0.00151 0.00173 0.00181 0.00171 0.00192 -0.00138 -0.00119 -0.00133 -0.00130 -0.00111 -0.00124 -0.00159 -0.00140 -0.00153 -0.00032 -0.00011 -0.00017 -0.00020 0.00001 -0.00005 -0.00030 -0.00009 -0.00015 0.00029 0.00041 0.00030 0.00015 0.00027 0.00016 0.00023 0.00035 0.00024 -0.00012 0.00003 -0.00001 0.00010 0.00000 -0.00017 0.00009 0.00007 0.00005 0.00001 -0.00008 0.00005 0.00000 0.00003 0.00004 0.00003 0.00015 -0.00001 -0.00006 -0.00002 -0.00009 -0.00006 0.00000 -0.00004 0.00000 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00030 -0.00003 -0.00028 0.00000 -0.00005 0.00011 -0.00006 0.00010 -0.00017 -0.00026 0.00018 0.00019 0.00009 -0.00010 -0.00001 0.00005 -0.00020 -0.00003 0.00005 0.00037 0.00014 -0.00008 0.00004 0.00007 -0.00004 0.00003 -0.00001 -0.00004 -0.00020 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0.00003 -0.00001 0.00011 0.00001 0.00003 0.00002 0.00000 0.00023 -0.00020 -0.00020 -0.00012 0.00011 0.00014 -0.00046 0.00024 0.00001 -0.00002 0.00004 0.00016 0.00014 0.00083 -0.00011 -0.00016 -0.00029 -0.00009 0.00070 0.00042 0.00000 -0.00018 -0.00013 -0.00002 0.00015 0.00019 0.00001 0.00001 -0.00019 0.00015 0.00028 -0.00013 -0.00013 -0.00016 -0.00017 0.00021 0.00002 0.00006 0.00005 0.00021 0.00009 0.00010 -0.00016 -0.00011 -0.00011 -0.00063 0.00002 0.00039 0.00004 0.00026 -0.00006 -0.00008 0.00005 0.00012 -0.00033 -0.00051 -0.00034 0.00318 0.00302 0.00288 0.00264 0.00269 0.00231 -0.00103 -0.00088 -0.00067 0.00269 0.00313 0.00300 -0.00039 -0.00014 -0.00032 0.00001 -0.00003 -0.00005 -0.00012 -0.00023 0.00007 0.00137 0.00142 0.00150 -0.00130 -0.00154 -0.00143 -0.00253 -0.00290 -0.00272 0.00080 0.00086 0.00092 0.00063 0.00069 0.00075 0.00081 0.00086 0.00092 -0.00119 -0.00089 -0.00099 -0.00099 -0.00069 -0.00078 -0.00129 -0.00099 -0.00108 -0.00057 -0.00019 -0.00032 -0.00050 -0.00011 -0.00025 -0.00056 -0.00017 -0.00030 0.00078 0.00098 0.00065 0.00050 0.00069 0.00036 0.00059 0.00079 0.00046 3.28045 3.18025 3.34548 2.97693 3.22252 3.26955 3.23976 2.97993 2.84900 2.71068 2.83433 2.74494 1.87362 2.71936 1.87915 2.80957 1.94733 1.87060 1.91157 1.87100 2.94329 2.95088 2.08579 2.88119 2.08725 2.92264 2.09133 2.07723 2.08792 2.08567 1.79987 1.72148 2.04652 1.78617 2.04897 2.01314 1.85260 1.75885 2.00563 1.69725 2.03665 2.06776 1.89771 2.15265 1.92265 1.88153 2.12975 1.95363 2.00931 2.08309 2.01845 1.98072 2.02161 1.82049 1.80742 1.93672 1.89820 1.85419 1.92387 1.85016 1.97111 1.94305 1.91669 2.02404 2.00407 1.84588 1.77669 1.91420 1.89670 1.94330 1.85615 1.89264 1.80411 1.92025 2.04595 1.90492 1.94296 1.84105 1.94009 1.91708 1.91519 2.14911 0.31803 -1.85352 -1.25924 0.52190 2.74488 -2.45291 1.98782 -0.25788 0.56945 -1.19123 2.84794 1.34313 -3.13410 -0.91751 -2.72958 1.66809 -0.52644 -0.10189 2.03924 -2.17066 -1.48288 0.47049 2.68525 -1.40646 2.89060 0.69238 1.28723 -0.80061 -2.88598 -1.29867 0.76807 2.85912 -1.94597 0.20201 2.27829 -2.50432 1.66786 -0.49785 -0.29817 -2.40917 1.70830 1.73565 -0.37535 -2.54106 -1.35978 2.73536 0.72887 2.74342 0.55538 -1.45111 0.68264 -1.50541 2.77129 1.11476 -1.03494 3.12528 -3.09752 1.03597 -1.08700 -0.91742 -3.06712 1.09310 -2.84314 -0.79484 1.32048 -0.64192 1.40638 -2.76149 1.37741 -2.85747 -0.74215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000230 0.000043 0.005861 0.001181 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.259753e-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 1 1 1 1 2 2 2 2 3 3 4 5 5 6 6 7 8 9 11 12 14 14 14 15 15 16 16 17 18 18 4 8 9 10 7 11 12 13 15 17 17 14 25 16 26 18 27 28 29 30 15 16 19 18 20 17 21 22 23 24 1.7365 1.6828 1.7704 1.5752 1.7054 1.7304 1.7144 1.5768 1.5077 1.4346 1.5 1.4525 0.9915 1.439 0.9944 1.4868 1.0304 0.9899 1.0115 0.9901 1.5576 1.5615 1.1038 1.5246 1.1045 1.5465 1.1067 1.0992 1.1049 1.1037 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 4 4 4 8 8 9 7 7 7 11 11 12 15 1 14 16 2 1 1 2 2 5 5 5 15 15 16 3 3 3 14 14 18 6 6 6 14 14 17 3 3 3 4 4 16 7 7 7 15 15 23 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 6 7 8 9 11 12 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 8 9 10 9 10 10 11 12 13 12 13 13 17 17 25 26 18 27 28 29 30 15 16 19 16 19 19 14 18 20 18 20 20 14 17 21 17 21 21 4 16 22 16 22 22 15 23 24 23 24 24 103.1119 98.6446 117.2681 102.347 117.3912 115.3359 106.1723 100.761 114.9135 97.2465 116.6888 118.4649 108.7224 123.2899 110.1661 107.8126 122.0421 111.9396 115.0846 119.3285 115.6483 113.4971 115.8375 104.3072 103.5492 110.9549 108.7585 106.2364 110.2407 105.998 112.9202 111.3355 109.8258 115.9777 114.8344 105.7494 101.7959 109.6718 108.6701 111.331 106.3446 108.4344 103.3771 110.0285 117.2302 109.1801 111.3225 105.4619 111.1563 109.8256 109.7358 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 8 9 10 4 9 10 4 8 10 11 12 13 7 12 13 7 11 13 17 17 17 15 15 15 1 1 1 25 25 25 26 26 26 2 2 2 5 5 5 16 16 16 19 19 19 5 5 5 15 15 15 19 19 19 3 3 3 14 14 14 20 20 20 6 6 6 14 14 14 21 21 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 4 4 4 8 8 8 9 9 9 7 7 7 11 11 11 12 12 12 15 15 15 17 17 17 17 17 17 14 14 14 16 16 16 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 17 17 17 17 17 17 17 27 27 27 28 28 28 18 18 18 29 29 29 30 30 30 14 18 20 4 16 22 3 16 22 15 16 19 14 17 21 15 23 24 3 18 20 3 18 20 3 18 20 6 17 21 6 17 21 6 17 21 7 23 24 7 23 24 7 23 24 3 4 22 3 4 22 3 4 123.1398 18.2185 -106.2059 -72.1303 29.9317 157.2895 -140.7234 113.721 -14.9402 32.4758 -68.4071 163.0424 77.0147 -179.5207 -52.531 -156.5478 95.3953 -30.3343 -5.8156 116.848 -124.3511 -84.9637 26.9591 153.8563 -80.5771 165.6318 39.6667 73.6741 -45.9533 -165.4403 -74.334 44.095 163.8976 -111.3513 11.7404 130.6926 -143.5331 95.5122 -28.5771 -17.1202 -138.0748 97.8358 99.3993 -21.5554 -145.6447 -77.8415 156.7757 41.8177 157.2434 31.8607 -83.0973 39.1863 -86.1965 158.8456 63.9035 -59.2872 179.0833 -177.4462 59.363 -62.2665 -52.5321 -175.7228 62.6477 -162.9446 -45.5969 75.6209 -36.8078 80.5399 -158.2423 78.886 -163.7662 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 0 297.994422 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.442129 0.000000 3.338094 4.325228 0.000000 1.619294 5.800525 2.347398 0.000000 5.919059 5.764989 3.565171 4.323177 0.000000 4.090327 7.300820 3.597995 2.721710 3.085782 0.000000 5.408538 1.619005 2.807635 4.585661 4.458268 5.887822 0.000000 1.617192 5.592676 3.025878 2.545504 6.303606 5.109439 4.663377 0.000000 1.617035 7.691219 3.993082 2.531359 6.438489 4.132208 6.484244 2.536279 0.000000 1.500685 7.066096 4.604485 2.631750 6.840517 4.933499 6.282457 2.634823 2.630091 0.000000 5.879017 1.617191 4.589202 5.410578 6.154263 7.223621 2.545285 5.184625 7.326849 6.180119 0.000000 7.526130 1.617104 5.185498 6.624685 5.580106 7.656120 2.530913 6.905593 8.778939 8.105226 2.536310 0.000000 7.247867 1.500746 5.186766 6.826724 7.002226 8.474109 2.631686 6.127371 8.404416 7.920807 2.634994 2.630145 0.000000 4.531086 5.143897 2.381430 2.946552 1.415264 2.426301 3.759522 4.922963 5.171639 5.467893 5.320995 5.315341 6.382680 0.000000 4.459076 3.918349 1.441714 3.141328 2.422436 3.620608 2.386888 4.325901 5.216344 5.540712 4.360813 4.345582 5.010111 1.523691 0.000000 3.888438 6.168725 2.344528 2.416230 2.426887 1.412018 4.664761 4.477647 4.093707 5.003334 6.305460 6.596356 7.257617 1.512219 2.346178 0.000000 2.617675 5.618230 1.436646 1.424291 3.611107 2.448651 4.156916 2.978998 2.970167 3.927202 5.635636 6.398286 6.557495 2.345308 2.337139 1.519162 0.000000 4.953251 2.611165 2.417768 3.810987 3.275434 4.766982 1.417274 4.642443 6.052314 5.764375 2.974547 2.965397 3.920305 2.537060 1.518790 3.676520 3.474288 0.000000 4.390696 5.169102 2.927839 2.818024 2.042958 2.590107 4.006051 4.962846 5.257152 5.050598 5.035519 5.281876 6.527423 1.095866 2.194801 2.170227 2.770576 2.641100 0.000000 5.320215 4.150395 2.044422 4.067435 2.533331 4.194608 2.597138 5.039922 5.886833 6.509484 4.943474 4.464513 5.055509 2.182403 1.097268 2.839457 3.006886 2.145256 3.071919 0.000000 4.670772 6.629290 2.767969 3.350619 2.567664 2.043504 5.048687 5.096315 4.602734 5.907016 6.991881 7.021314 7.605276 2.156456 2.733528 1.096467 2.169758 4.217144 3.060641 2.800306 0.000000 2.691095 6.353010 2.075074 2.079852 4.423268 2.919476 4.871352 2.948568 2.459951 4.139275 6.443975 7.250310 7.123221 3.300678 3.193618 2.167387 1.093697 4.398899 3.825388 3.623670 2.404247 0.000000 4.396101 2.840970 2.660406 3.364324 3.770817 4.710186 2.047648 4.219831 5.690202 4.979107 2.564145 3.335682 4.213951 2.796626 2.156625 3.836214 3.457613 1.095044 2.499278 3.055925 4.601674 4.446099 0.000000 5.914743 2.852720 3.369535 4.655325 3.078740 5.171709 2.063542 5.714385 7.003300 6.646374 3.328817 2.565321 4.230532 2.793428 2.158890 4.178028 4.308655 1.094188 2.824309 2.515988 4.650934 5.269768 1.785025 0.000000 6.246685 6.008786 3.614890 4.713285 0.972140 3.402784 4.606253 6.505435 6.594654 7.318239 6.601953 5.878586 7.108113 1.954259 2.567572 2.564900 3.739223 3.638703 2.849557 2.284431 2.288529 4.370833 4.312686 3.510001 0.000000 3.649408 7.141638 3.711247 2.308224 3.467502 0.972444 5.852295 4.828892 3.946647 4.255862 6.854658 7.523283 8.370729 2.603825 3.778494 1.946427 2.566146 4.680527 2.366099 4.552254 2.845941 3.190062 4.404162 5.112487 3.983184 0.000000 2.260978 6.081821 3.932178 3.468818 7.276315 6.031995 5.319549 0.980865 2.949607 2.917451 5.610134 7.496152 6.437670 5.898932 5.241070 5.438432 3.932372 5.459979 5.920670 5.908813 6.018138 3.778981 5.012405 6.539163 7.461025 5.732248 0.000000 2.260936 8.403499 4.866117 3.455822 7.417557 5.048719 7.266350 2.956565 0.980923 2.907782 7.986298 9.572103 9.021168 6.150283 6.142920 5.061831 3.926975 6.928170 6.217794 6.790598 5.520695 3.336389 6.533298 7.907269 7.556355 4.847829 3.059056 0.000000 6.583153 2.260981 5.546105 6.234281 7.057064 8.114362 3.468608 5.870620 8.078436 6.724688 0.980860 2.949339 2.917849 6.250303 5.336126 7.248016 6.558094 3.927956 5.893349 5.909902 7.959890 7.355049 3.472237 4.176494 7.534428 7.690947 6.188115 8.683755 0.000000 8.365135 2.260857 6.146770 7.517491 6.459372 8.581970 3.455290 7.716171 9.667459 8.855356 2.956446 0.980852 2.907718 6.247516 5.322236 7.555426 7.354121 3.922305 6.152529 5.430517 7.991739 8.209873 4.192781 3.471445 6.775673 8.414395 8.250687 10.438990 3.058601 0.000000 0.4689033 0.1989757 0.1538025 -18.80959 -18.80913 -18.80699 -18.78864 -18.77945 -18.77289 -18.74950 -18.73978 -10.02505 -9.97600 -9.97276 -9.96939 -9.96471 -6.52680 -6.51540 -4.74257 -4.74224 -4.74213 -4.73092 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135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74215 1.22747 0.95177 1.02953 1.03531 0.08413 1.83022 1.83187 1.83372 0.16574 0.16483 0.16438 0.56507 0.58527 0.60709 0.27287 0.30783 0.19053 0.74216 1.22747 0.95177 1.02959 1.03389 0.08707 1.83208 1.83149 1.83232 0.16474 0.16513 0.16500 0.58853 0.58097 0.58858 0.28625 0.25304 0.22940 1.13237 0.85927 0.95013 0.90658 0.97341 1.17604 1.28099 0.14961 0.34680 0.40885 1.13224 0.85948 0.92546 0.93947 1.27940 1.05113 1.15536 0.49689 0.30485 0.38336 1.13227 0.85951 0.94447 0.89860 1.33835 1.03266 1.09991 0.51526 0.28335 0.28853 1.13226 0.85951 0.94388 0.89819 1.16244 1.24360 1.06768 0.39659 0.43061 0.26518 1.13224 0.85949 0.92739 0.94927 1.09634 1.21331 1.17255 0.31349 0.40834 0.42467 1.13218 0.85964 0.92561 0.93678 1.20981 1.07049 1.22917 0.48670 0.31779 0.49139 1.13215 0.85969 0.92145 0.93330 1.12127 1.16147 1.23404 0.36894 0.45672 0.49921 1.13259 0.85911 0.96218 0.97623 1.19524 1.12590 1.05796 0.48041 0.43441 0.35889 1.13215 0.85969 0.92163 0.93552 1.18345 1.18883 1.14255 0.48835 0.42409 0.41329 1.13215 0.85969 0.92126 0.93410 1.08201 1.17995 1.25400 0.33365 0.48471 0.51211 1.13259 0.85912 0.96143 0.97903 1.13120 1.14653 1.10201 0.43777 0.44123 0.39943 1.17431 0.81403 0.74311 0.52129 0.89018 0.75287 0.96154 0.05539 0.04478 0.23862 1.17436 0.81390 0.74610 0.53831 0.87172 0.81257 0.90559 -0.00362 0.10414 0.14422 1.17431 0.81396 0.74200 0.55541 0.81981 0.90058 0.88608 0.07309 0.13609 0.14156 1.17444 0.81403 0.76356 0.51900 0.80440 0.88792 0.83578 0.04856 0.02793 0.16356 1.17430 0.81412 0.74787 0.61334 0.86820 0.90710 0.86166 0.07054 0.10935 0.10943 0.51819 0.19057 0.51908 0.24161 0.51847 0.20694 0.51881 0.18473 0.51496 0.23609 0.51510 0.23123 0.49806 0.16854 0.48958 0.14850 0.46524 0.12341 0.46364 0.12153 0.46526 0.12405 0.46535 0.12458 0.4174 -1.2235 -0.0022 1.2928 -108.2414 -114.5843 -120.7778 13.2885 34.9055 -3.1893 6.2931 -0.0498 -6.2432 13.2885 34.9055 -3.1893 46.3667 -29.2384 -2.1235 -26.1915 -34.1778 68.3877 -1.4508 34.1506 -68.4736 -74.1449 -4750.2130 -2086.2566 -491.7183 274.1573 693.9965 108.1569 -13.3718 52.6466 19.8769 -1255.7269 -957.1279 -439.5641 -19.2584 213.4912 -74.0972 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 0 297.994422 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854904 0.000000 3.479628 3.637402 0.000000 1.736471 4.801345 2.423538 0.000000 6.046636 6.104361 3.676361 4.354760 0.000000 4.282964 6.899799 3.682924 2.721747 3.263380 0.000000 5.182132 1.705363 2.941141 4.529957 4.626519 6.040264 0.000000 1.682820 4.151939 4.074144 2.678250 6.405992 5.290172 4.749048 0.000000 1.770441 4.198178 3.032804 2.659694 6.412951 5.079413 4.727936 2.690817 0.000000 1.575246 6.388402 4.836651 2.828989 7.127634 4.745713 6.754124 2.784314 2.828908 0.000000 3.213925 1.730402 3.102570 3.541045 6.071268 6.012989 2.747072 2.588227 2.647420 4.703123 0.000000 5.400414 1.714404 4.831243 5.426546 6.646256 7.544490 2.634240 4.214835 5.214099 6.860934 2.584933 0.000000 5.930597 1.576773 4.562815 6.030742 7.261355 8.106693 2.767658 5.374375 4.878675 7.391643 2.816282 2.828819 0.000000 4.605971 5.101783 2.452026 2.937544 1.452457 2.545090 3.862355 5.011809 4.995547 5.746427 4.792796 5.719462 6.332851 0.000000 4.460737 3.747718 1.507732 3.116594 2.517845 3.757084 2.454495 4.697107 4.364727 5.851521 3.713522 4.636038 4.849535 1.557550 0.000000 4.062412 5.767659 2.387146 2.390655 2.554368 1.439005 4.805812 4.974305 4.433717 4.930105 5.079747 6.598904 6.880060 1.561498 2.450271 0.000000 2.850386 4.793258 1.434571 1.500010 3.733831 2.516326 4.223996 3.893314 2.907268 3.909080 3.850478 5.787859 5.813498 2.411926 2.391608 1.546536 0.000000 4.632900 2.794495 2.487640 3.619047 3.400114 4.817302 1.486790 4.305316 4.641426 6.141299 3.110267 3.283723 4.129959 2.569073 1.524640 3.712753 3.446183 0.000000 4.384329 5.156820 3.046401 2.792494 2.029844 2.675046 4.067508 4.547382 5.112180 5.480936 4.739203 5.459765 6.552394 1.103760 2.207692 2.182901 2.856343 2.612353 0.000000 5.425204 4.117350 2.100284 4.111185 2.621042 4.412673 2.641516 5.714940 5.088511 6.802041 4.407439 5.157703 4.948734 2.213095 1.104531 3.032415 3.125068 2.164907 3.068218 0.000000 4.912616 6.328361 2.783632 3.349573 2.711844 2.039605 5.266863 5.937336 5.007031 5.714914 5.776303 7.328529 7.271459 2.196922 2.878302 1.106679 2.170781 4.334035 3.073949 3.074020 0.000000 2.978618 5.341428 2.064835 2.141891 4.628207 3.011620 4.960907 4.325613 2.679582 3.765863 4.283844 6.492524 6.152397 3.417238 3.306847 2.270624 1.099210 4.399387 3.928832 3.849424 2.514509 0.000000 3.916190 2.835161 2.748110 3.087329 3.884795 4.675559 2.150794 3.360241 4.230715 5.396458 2.684118 2.976662 4.359229 2.830904 2.182018 3.801484 3.383357 1.104870 2.492243 3.091537 4.636569 4.359813 0.000000 5.594433 3.527024 3.446096 4.473791 3.215748 5.263274 2.074517 5.166324 5.729839 7.058394 4.097989 3.675676 4.798346 2.833287 2.164273 4.249835 4.313955 1.103688 2.773038 2.517035 4.816056 5.317788 1.806219 0.000000 6.480158 6.508493 3.810122 4.790779 0.991463 3.477969 5.001639 7.011682 6.657489 7.526004 6.510931 7.245152 7.513968 2.021269 2.827114 2.673418 3.889952 3.962359 2.865218 2.608752 2.409995 4.616042 4.576784 3.863463 0.000000 3.644651 6.688676 3.803414 2.213284 3.769280 0.994353 6.006128 4.564918 4.732811 4.028233 5.652036 7.179118 7.980099 2.835501 3.951751 1.983658 2.585094 4.756970 2.611820 4.790323 2.853851 3.146943 4.389315 5.252978 4.177775 0.000000 2.278031 3.141664 3.705423 2.973526 6.237368 5.611328 3.889944 1.030427 2.650359 3.624131 1.629623 3.262860 4.371508 4.873399 4.265416 5.038718 3.898110 3.682982 4.508900 5.206762 5.940671 4.392192 2.815649 4.578227 6.821944 5.009666 0.000000 2.366526 4.929631 3.887106 3.484529 7.305034 5.757009 5.596482 3.345791 0.989919 2.927099 3.406318 5.970252 5.396052 5.902159 5.286279 5.199789 3.683615 5.607459 6.050093 5.943486 5.680870 3.212229 5.211051 6.701744 7.490403 5.419891 3.398545 0.000000 2.848184 2.394206 2.687029 3.245510 6.072437 5.698066 3.178977 2.774914 1.816953 4.283562 1.011540 3.554387 3.139998 4.742988 3.677116 4.742022 3.347774 3.490631 4.852336 4.315325 5.336128 3.559573 3.198259 4.566466 6.390214 5.408808 2.063800 2.549783 0.000000 5.937432 2.321410 5.679392 6.187277 7.635591 8.431878 3.522150 4.640201 5.689395 7.319667 3.099492 0.990103 2.993406 6.689093 5.593006 7.512524 6.615170 4.269455 6.408648 6.094947 8.247666 7.248924 3.926604 4.648020 8.230322 8.021226 3.707895 6.341368 4.051264 0.000000 0.4013799 0.2890259 0.1926950 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= 212 212 212 212 212 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 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 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 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 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 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= 9870 NPrTT= 49240 LenC2= 8640 LenP2D= 26981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.85D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 211 211 211 211 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1705.43418307575 -1705.20706061820 0.227122457545 -1705.89498279060 -0.687922172398 -1706.07101188133 -0.176029090733 -1706.25933738699 -0.188325505660 -1706.26387581981 -0.004538432819 -1706.26548970143 -0.001613881616 -1706.26560355461 -0.000113853183 -1706.26561819592 -0.000014641303 -1706.26569434917 -0.000076153258 -1706.26569298183 0.000001367343 -1706.26569506849 -0.000002086660 -1706.26569504453 0.000000023958 -1706.26569511475 -0.000000070213 -1706.26569511628 -0.000000001536 -1706.26569511644 -0.000000000156 -1706.26569511654 -0.000000000097 -1706.26569512 17 1.702342477478e+03 -7.760275982149e+03 2.488067727089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.64199756e-01 -4.81379007e-01 -8.78620233e-04 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 15 15 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003351439 -0.009230755 0.006348721 -0.005073568 -0.002163132 -0.014431193 -0.012163455 -0.020290592 -0.015053011 0.005750863 0.031656344 0.019884878 0.009742841 0.022623649 0.025811331 -0.024252889 0.019888125 -0.005991124 -0.010611651 0.004073064 -0.027468481 0.039763872 -0.017671761 -0.033553256 -0.045489385 0.016214661 -0.036224002 -0.017151205 -0.041194429 0.071681159 -0.025440044 -0.028377308 0.046654964 0.026740728 0.049424068 0.026591045 0.044656991 -0.044541589 -0.055607494 0.012190488 0.002839031 -0.013213771 0.027338010 -0.004909954 0.009253516 -0.006675078 -0.009937002 0.017229801 0.005775236 0.012385251 -0.039046804 -0.024208661 0.016293600 0.015055825 0.000413010 0.000611238 0.004266024 0.003838604 0.007443754 -0.003782518 -0.002488027 0.000827108 -0.003830049 -0.001338403 -0.006748250 -0.004978215 -0.005822283 -0.002472036 0.006555894 0.002530025 0.008577983 0.003769337 0.000616179 0.009006225 -0.014304475 -0.002906743 -0.010667931 0.013983817 0.004416574 -0.003755082 -0.000387779 -0.005166787 0.000966877 -0.000469544 -0.002182960 -0.005057673 0.001792074 0.003846279 0.004186516 -0.000536669 0.071681159 0.020989391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1706.36335683052 -1706.36339397166 -0.000037141140 -1706.36339077313 0.000003198524 -1706.36339522515 -0.000004452015 -1706.36339528216 -0.000000057008 -1706.36339534675 -0.000000064592 -1706.36339535681 -0.000000010062 -1706.36339535712 -0.000000000308 -1706.36339535715 -0.000000000037 -1706.36339535710 0.000000000057 -1706.36339536 10 1.699909000248e+03 -7.855425837216e+03 2.536611734103e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 402653184 MDV= 106986530 LenX= 106986530 LenY= 106937689 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 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 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5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74227 1.22730 0.95400 1.02780 1.04761 0.21928 1.83226 1.82850 1.82727 0.16413 0.16589 0.16644 0.59247 0.53855 0.52171 0.16370 0.30058 0.28146 0.74225 1.22733 0.95372 1.02805 1.04673 0.19923 1.82918 1.82899 1.83005 0.16583 0.16565 0.16517 0.54462 0.54574 0.56311 0.26669 0.28358 0.19256 1.13244 0.85926 0.95176 0.91144 1.00177 1.14510 1.25548 0.20187 0.36072 0.41541 1.13244 0.85936 0.93422 0.95588 1.29734 1.01159 1.09195 0.53662 0.37679 0.37306 1.13236 0.85944 0.94918 0.90883 1.33454 1.00075 1.10275 0.52666 0.28838 0.30581 1.13234 0.85944 0.94797 0.90965 1.11093 1.23365 1.09930 0.37969 0.43643 0.30191 1.13242 0.85937 0.93892 0.95147 1.17703 1.00022 1.22785 0.43124 0.30848 0.47215 1.13237 0.85943 0.94024 0.95807 1.01349 1.28264 1.14044 0.30063 0.55718 0.48029 1.13232 0.85963 0.92772 0.95048 1.19554 1.15239 1.09771 0.55286 0.44023 0.43830 1.13278 0.85896 0.97572 1.00078 0.97897 1.14529 1.17707 0.35517 0.45961 0.47891 1.13226 0.85967 0.91860 0.96414 1.05272 1.26467 1.14854 0.41461 0.55820 0.50035 1.13235 0.85951 0.93804 0.94886 1.21759 1.15755 1.06694 0.48057 0.44159 0.43015 1.13277 0.85897 0.97536 0.99564 1.11529 1.14016 1.04764 0.44461 0.45702 0.39997 1.17442 0.81407 0.74039 0.55118 0.86927 0.72620 0.96058 0.05190 0.04219 0.21986 1.17448 0.81394 0.75054 0.54521 0.87517 0.76647 0.90007 0.00510 0.07478 0.13755 1.17441 0.81400 0.74053 0.56590 0.79964 0.87795 0.88305 0.06826 0.10853 0.16454 1.17464 0.81398 0.77221 0.52472 0.78339 0.90365 0.77323 0.08117 0.05381 0.13385 1.17443 0.81410 0.75167 0.62929 0.80991 0.90028 0.87303 0.08856 0.14774 0.11328 0.51373 0.22312 0.51243 0.23163 0.51357 0.23383 0.51439 0.20483 0.50952 0.24749 0.50876 0.22855 0.48693 0.17395 0.47516 0.15412 0.42916 0.10779 0.46089 0.12009 0.42965 0.08867 0.46506 0.12658 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 P P O O O O O O O O O O O C C C C C H H H H H H H H H H H H 1.398773 1.421517 -0.235252 -0.569263 -0.408689 -0.411313 -0.499146 -0.664782 -0.747180 -0.563260 -0.813762 -0.673165 -0.567422 -0.150067 -0.043320 -0.196824 -0.014644 -0.302301 0.263153 0.255937 0.252594 0.280779 0.242987 0.262685 0.339126 0.370720 0.463053 0.419024 0.481685 0.408354 0.00000 2.95953401e-01 8.82200884e-02 -8.21280420e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7522 0.2242 -2.0875 2.2302 -141.5366 -118.7197 -123.4190 -1.7992 22.1171 -2.9089 -13.6448 9.1721 4.4727 -1.7992 22.1171 -2.9089 20.1906 32.4535 -33.6163 24.4751 20.1290 24.1708 -26.3402 49.8986 -64.3954 -47.0687 -3792.3757 -2696.8696 -678.1471 128.6644 410.7900 231.7476 66.9129 175.5809 177.5898 -1128.6443 -705.3495 -527.4844 -14.5924 222.5220 46.5743 0 -1706.3633954 3.516E-9 6.708E-5 -10.1445894,6.8192188,3.3253706,-1.3376848,16.4435308,-2.1627287 C01 [X(C5H12O11P2)] 0.2959534 0.0882201 -0.8212804 @ 0.000145926 0.000220029 0.000006756 -0.000210479 -0.000025204 0.000132187 0.000003870 0.000031067 0.000049742 -0.000055390 -0.000114502 -0.000096112 -0.000001441 0.000030158 0.000016714 0.000014466 -0.000001426 0.000016124 -0.000060053 -0.000007517 -0.000035784 -0.000079202 -0.000025946 0.000105548 -0.000017790 -0.000056203 -0.000001372 -0.000100458 -0.000064433 0.000028655 0.000259540 0.000165689 -0.000080283 -0.000032688 -0.000015691 0.000082268 0.000080181 -0.000045269 -0.000157685 -0.000011095 -0.000063313 -0.000003291 0.000001048 0.000005917 -0.000028492 -0.000022402 0.000018211 -0.000011403 0.000056990 -0.000088365 0.000060195 0.000037335 0.000018357 -0.000008002 -0.000008957 0.000004256 0.000005775 -0.000016970 0.000016803 0.000005464 -0.000016293 -0.000013194 0.000000779 -0.000021448 0.000010726 -0.000000851 -0.000007719 -0.000008021 0.000004680 -0.000005782 -0.000006857 0.000019608 -0.000020154 -0.000002978 -0.000005638 -0.000009665 -0.000042575 0.000017752 0.000111100 -0.000011188 -0.000070792 0.000000305 0.000040698 -0.000038361 -0.000063186 -0.000019522 0.000007565 0.000050410 0.000050293 -0.000021744 297.994422 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000125010 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C5H12O11P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.994422 0 1 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17519.inp" -scrdir="/scratch/" chk=000125010-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125010 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 31 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1 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 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| 0.000243 0.000092 0.054604 0.017119 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.754400e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1912.5417153783 220 504 220 80 80 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 0 297.994422 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.854905 0.000000 3.479628 3.637403 0.000000 1.736472 4.801345 2.423538 0.000000 6.046636 6.104361 3.676361 4.354760 0.000000 4.282964 6.899799 3.682923 2.721746 3.263381 0.000000 5.182132 1.705363 2.941141 4.529958 4.626519 6.040264 0.000000 1.682820 4.151939 4.074144 2.678250 6.405992 5.290171 4.749048 0.000000 1.770441 4.198178 3.032804 2.659694 6.412951 5.079413 4.727936 2.690816 0.000000 1.575245 6.388403 4.836651 2.828989 7.127634 4.745713 6.754124 2.784313 2.828907 0.000000 3.213925 1.730403 3.102570 3.541045 6.071268 6.012989 2.747072 2.588226 2.647421 4.703123 0.000000 5.400415 1.714404 4.831244 5.426546 6.646257 7.544490 2.634240 4.214835 5.214099 6.860934 2.584933 0.000000 5.930597 1.576772 4.562816 6.030743 7.261355 8.106693 2.767658 5.374375 4.878675 7.391643 2.816282 2.828819 0.000000 4.605971 5.101783 2.452026 2.937544 1.452457 2.545090 3.862355 5.011808 4.995547 5.746427 4.792796 5.719462 6.332850 0.000000 4.460737 3.747717 1.507731 3.116595 2.517846 3.757083 2.454495 4.697107 4.364727 5.851521 3.713522 4.636038 4.849534 1.557551 0.000000 4.062412 5.767659 2.387145 2.390655 2.554367 1.439004 4.805813 4.974304 4.433717 4.930105 5.079747 6.598904 6.880060 1.561498 2.450272 0.000000 2.850387 4.793258 1.434570 1.500011 3.733831 2.516325 4.223996 3.893314 2.907268 3.909080 3.850478 5.787860 5.813498 2.411926 2.391608 1.546536 0.000000 4.632901 2.794495 2.487641 3.619047 3.400114 4.817302 1.486790 4.305316 4.641426 6.141299 3.110267 3.283724 4.129959 2.569073 1.524640 3.712753 3.446183 0.000000 4.384330 5.156821 3.046401 2.792494 2.029844 2.675046 4.067508 4.547382 5.112180 5.480937 4.739203 5.459765 6.552394 1.103760 2.207693 2.182901 2.856343 2.612353 0.000000 5.425205 4.117350 2.100284 4.111185 2.621041 4.412673 2.641516 5.714940 5.088512 6.802041 4.407439 5.157703 4.948734 2.213094 1.104531 3.032415 3.125068 2.164906 3.068217 0.000000 4.912617 6.328361 2.783632 3.349573 2.711844 2.039604 5.266863 5.937336 5.007031 5.714914 5.776303 7.328529 7.271459 2.196922 2.878302 1.106679 2.170781 4.334034 3.073949 3.074020 0.000000 2.978618 5.341428 2.064835 2.141891 4.628206 3.011619 4.960907 4.325612 2.679583 3.765863 4.283845 6.492524 6.152397 3.417238 3.306847 2.270624 1.099210 4.399387 3.928832 3.849424 2.514509 0.000000 3.916190 2.835162 2.748110 3.087329 3.884796 4.675559 2.150795 3.360240 4.230715 5.396458 2.684118 2.976662 4.359229 2.830904 2.182018 3.801485 3.383357 1.104870 2.492243 3.091537 4.636570 4.359813 0.000000 5.594434 3.527024 3.446096 4.473792 3.215748 5.263274 2.074517 5.166325 5.729839 7.058395 4.097989 3.675677 4.798346 2.833287 2.164274 4.249835 4.313956 1.103688 2.773039 2.517035 4.816056 5.317788 1.806220 0.000000 6.480158 6.508493 3.810122 4.790780 0.991463 3.477969 5.001640 7.011682 6.657490 7.526004 6.510931 7.245152 7.513968 2.021270 2.827115 2.673418 3.889952 3.962359 2.865218 2.608752 2.409995 4.616042 4.576784 3.863463 0.000000 3.644650 6.688676 3.803414 2.213283 3.769280 0.994354 6.006127 4.564917 4.732810 4.028233 5.652036 7.179118 7.980099 2.835501 3.951751 1.983658 2.585094 4.756970 2.611820 4.790323 2.853850 3.146943 4.389315 5.252978 4.177775 0.000000 2.278032 3.141664 3.705423 2.973527 6.237368 5.611327 3.889944 1.030427 2.650359 3.624130 1.629623 3.262860 4.371508 4.873398 4.265415 5.038718 3.898110 3.682982 4.508900 5.206762 5.940671 4.392192 2.815649 4.578228 6.821944 5.009665 0.000000 2.366526 4.929632 3.887106 3.484529 7.305034 5.757008 5.596482 3.345791 0.989919 2.927099 3.406318 5.970253 5.396052 5.902159 5.286279 5.199790 3.683615 5.607459 6.050093 5.943487 5.680871 3.212229 5.211051 6.701744 7.490404 5.419891 3.398545 0.000000 2.848184 2.394206 2.687029 3.245511 6.072437 5.698066 3.178976 2.774915 1.816954 4.283562 1.011540 3.554387 3.139998 4.742987 3.677115 4.742022 3.347774 3.490631 4.852336 4.315324 5.336128 3.559573 3.198259 4.566466 6.390214 5.408807 2.063801 2.549784 0.000000 5.937432 2.321410 5.679392 6.187277 7.635591 8.431877 3.522150 4.640201 5.689395 7.319667 3.099491 0.990103 2.993406 6.689092 5.593005 7.512524 6.615170 4.269455 6.408648 6.094947 8.247666 7.248924 3.926603 4.648020 8.230323 8.021226 3.707895 6.341368 4.051264 0.000000 C5H12O11P2 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 0 297.994422 AuxInfo=1/0/N:18,15,14,16,17,5,6,11,12,13,8,9,10,7,3,4,2,1/E:(8,9)(11,12)/CRV:10.1,13.1,17.4,18.4/rA:30P4P4OOOOOOOO1OOO1CCCCCHHHHHHHHHHHH/rB:;;s1;;;s2;s1;s1;s1;s2;s2;s2;s5;s3s14;s6s14;s3s4s16;s7s15;s14;s15;s16;s17;s18;s18;s5;s6;s8;s9;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4013798 0.2890259 0.1926950 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= 9870 NPrTT= 49240 LenC2= 8640 LenP2D= 26981. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 2.85D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 210 210 211 211 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1705.53383016025 -1705.70588622389 -0.172056063640 -1705.47201874504 0.233867478858 -1704.88652800815 0.585490736888 -1706.35275261822 -1.466224610071 -1706.34610160648 0.006651011737 -1706.36309522746 -0.016993620980 -1706.36336858320 -0.000273355741 -1706.36346794850 -0.000099365297 -1706.36349505348 -0.000027104981 -1706.36342979706 0.000065256423 -1706.36342735167 0.000002445387 -1706.36343042269 -0.000003071023 -1706.36343043958 -0.000000016882 -1706.36343051660 -0.000000077023 -1706.36343052052 -0.000000003925 -1706.36343052059 -0.000000000070 -1706.36343052066 -0.000000000067 -1706.36343052066 0.000000000000 -1706.36343052 19 1.699908948325e+03 -7.855426254734e+03 2.536612160510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 402653184 MDV= 106986170 LenX= 106986170 LenY= 106937329 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= 24310 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906113. 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= 24310 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= 1.20D-14 1.08D-09 XBig12= 1.81D+02 2.89D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.20D-14 1.08D-09 XBig12= 7.05D+01 1.93D+00. 90 vectors produced by pass 2 Test12= 1.20D-14 1.08D-09 XBig12= 1.89D-01 7.59D-02. 90 vectors produced by pass 3 Test12= 1.20D-14 1.08D-09 XBig12= 1.65D-04 1.40D-03. 78 vectors produced by pass 4 Test12= 1.20D-14 1.08D-09 XBig12= 4.41D-08 1.29D-05. 13 vectors produced by pass 5 Test12= 1.20D-14 1.08D-09 XBig12= 3.90D-12 3.01D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.08D-09 XBig12= 1.94D-15 6.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 454 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.861 -2.637 146.909 2.740 -2.874 111.635 248.684 -18.483 245.948 23.886 -10.811 225.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2006.600S 2017-07-18T13:25:00.000+02:00 -76.55784 -76.55698 -18.84055 -18.83123 -18.83072 -18.82534 -18.82439 -18.81958 -18.81059 -18.79470 -18.78605 -18.78463 -18.77910 -10.04716 -9.99582 -9.99249 -9.99195 -9.99182 -6.52604 -6.52479 -4.74287 -4.74211 -4.74176 -4.74138 -4.74096 -4.74067 -1.03250 -1.01925 -1.00730 -0.96905 -0.96811 -0.96669 -0.96322 -0.95949 -0.94604 -0.91792 -0.91357 -0.75067 -0.72920 -0.66764 -0.62765 -0.61230 -0.59413 -0.57162 -0.54232 -0.53398 -0.52390 -0.51502 -0.50862 -0.47790 -0.45748 -0.44880 -0.44682 -0.43638 -0.42430 -0.41678 -0.40711 -0.40137 -0.38648 -0.37961 -0.36683 -0.36356 -0.35462 -0.34933 -0.33924 -0.32862 -0.32124 -0.31679 -0.31445 -0.31150 -0.30641 -0.30444 -0.29236 -0.28372 -0.27661 -0.27482 -0.27282 -0.26705 -0.26554 -0.23488 -0.09903 -0.08665 -0.03758 -0.01555 -0.01049 0.00253 0.00526 0.02035 0.02672 0.03302 0.04912 0.05915 0.06255 0.06408 0.07193 0.07629 0.08924 0.10087 0.10769 0.11200 0.11711 0.13132 0.14601 0.15329 0.15852 0.17488 0.19474 0.19946 0.20589 0.24205 0.26799 0.27871 0.28963 0.30679 0.31725 0.32175 0.33502 0.34438 0.35727 0.36800 0.37639 0.38085 0.38590 0.39007 0.39800 0.40912 0.42729 0.44043 0.45244 0.47057 0.48444 0.49079 0.51430 0.52194 0.54771 0.57289 0.59182 0.60181 0.60726 0.61897 0.63313 0.64877 0.65788 0.66393 0.69299 0.70874 0.71676 0.72504 0.73177 0.74201 0.75456 0.77488 0.78412 0.79351 0.81833 0.81969 0.83273 0.84126 0.85489 0.86344 0.87240 0.88821 0.90260 0.90751 0.92836 0.94364 0.95189 0.96382 0.97461 0.98399 1.00748 1.03077 1.03958 1.05116 1.05916 1.10135 1.12961 1.13350 1.14143 1.18277 1.20216 1.24882 1.33693 1.34694 1.41239 1.45122 1.51761 1.53557 1.55381 1.66826 1.71494 1.73256 1.74272 1.85199 4.54091 4.56740 4.57951 4.60409 4.66196 4.69151 6.10473 6.13969 22.36741 22.45212 22.52551 22.58253 22.60620 41.34347 41.36024 41.39988 41.41080 41.44435 41.45271 41.47238 41.50058 41.51656 41.51793 41.55912 166.44330 166.47978 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 P P O O O O O O O O O O O C C C C C H H H H H H H H H H H H 1.398578 1.421445 -0.235263 -0.569118 -0.408720 -0.411347 -0.499108 -0.664757 -0.747102 -0.563307 -0.813726 -0.673154 -0.567424 -0.149993 -0.043137 -0.196854 -0.014623 -0.302387 0.263133 0.255905 0.252563 0.280726 0.243034 0.262656 0.339111 0.370736 0.463089 0.419002 0.481688 0.408355 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 17 18 P P O O O O O O O O O O O C C C C C 1.398578 1.421445 -0.235263 -0.569118 -0.069609 -0.040612 -0.499108 -0.201669 -0.328100 -0.563307 -0.332038 -0.264798 -0.567424 0.113140 0.212768 0.055708 0.266103 0.203302 0.00000 2.61663414e-01 -3.55621335e-01 7.58100299e-01 1.53861308e+02 -2.63723646e+00 1.46909320e+02 2.74044573e+00 -2.87359447e+00 1.11634574e+02 -7.2065 0.0005 0.0013 0.0018 4.8308 11.6751 34.7726 46.5146 50.0613 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 34.2078 46.5116 49.9202 73.6593 85.9692 112.1802 115.5738 127.9956 153.5882 163.6906 178.3956 189.8727 209.8030 222.1291 240.8375 251.9296 266.7118 290.4977 302.7336 310.0506 328.7763 349.0630 357.3791 366.9708 375.4001 393.3071 411.9702 447.9797 465.4187 480.7484 489.3824 554.8712 581.4456 601.6784 639.9396 644.9361 708.5017 721.8555 746.2713 772.0025 776.0576 794.4993 804.9684 868.4545 909.0229 954.6679 978.0427 991.5119 1007.4358 1010.9985 1011.2539 1055.1779 1067.7308 1078.7859 1085.1564 1095.0291 1119.0916 1143.7404 1182.1893 1208.0382 1226.8628 1242.6976 1259.5096 1304.4914 1311.5466 1331.8068 1334.9467 1337.1827 1367.8395 1378.0161 1385.5556 1445.7114 2914.9094 3019.7894 3027.7322 3043.8912 3062.9332 3097.4149 3113.1179 3231.7945 3519.6252 3549.0185 3608.5965 3611.0805 8.0018 9.6414 7.0771 7.5180 9.0996 9.0789 2.0844 7.2103 3.9540 10.6182 5.4175 2.5390 5.4993 6.2466 1.4839 5.1235 3.6910 4.1313 3.1552 5.3679 2.5659 3.9930 4.1860 8.0716 6.1711 4.3212 4.7153 2.9642 1.6723 5.8757 3.3541 4.1489 6.0299 6.4246 6.4694 7.2752 2.2863 6.5818 2.6483 3.7397 4.8843 4.4351 6.4333 1.2621 3.7401 5.9502 1.4474 2.3217 2.6575 1.9529 2.2613 2.8145 3.9689 3.5483 4.1202 7.3387 2.6634 1.2976 1.3367 1.2337 1.1443 1.4220 1.5020 1.2095 1.1369 1.3786 1.2997 1.2229 1.3015 1.1874 1.1969 1.0795 1.0687 1.0587 1.0849 1.0862 1.0863 1.1080 1.0904 1.0688 1.0649 1.0663 1.0666 1.0666 0.0055 0.0123 0.0104 0.0240 0.0396 0.0673 0.0164 0.0696 0.0550 0.1676 0.1016 0.0539 0.1426 0.1816 0.0507 0.1916 0.1547 0.2054 0.1704 0.3040 0.1634 0.2867 0.3150 0.6404 0.5124 0.3938 0.4715 0.3505 0.2134 0.8001 0.4733 0.7526 1.2011 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