Gaussian 09 GINC-KIMIK2029 CBGUSER 000247323 EM64L-G09RevD.01 26-Jan-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 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4334.inp" -scrdir="/scratch/" chk=000247323.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 000247323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 13 8 21 10 22 11 23 12 27 8 10 14 9 15 12 16 11 17 18 19 20 24 25 26 1.4476 1.4338 1.4448 1.4461 1.4242 0.9929 1.4342 0.9803 1.4082 0.9913 1.4294 0.9814 1.5531 1.543 1.1119 1.5433 1.1165 1.5366 1.1171 1.5526 1.1157 1.1084 1.1067 1.108 1.097 1.093 1.097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 8 10 11 12 2 2 2 8 8 10 3 3 3 7 7 9 1 1 1 8 8 12 4 4 4 7 7 11 1 1 1 5 5 10 6 6 6 9 9 19 2 2 2 24 24 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 21 22 23 27 8 10 14 10 14 14 7 9 15 9 15 15 8 12 16 12 16 16 7 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 24 25 26 25 26 26 116.6479 114.3486 109.528 110.4484 110.9242 110.1201 108.3331 103.0935 110.998 114.1086 110.5571 109.5254 109.7377 111.1729 102.6452 111.9616 111.0109 109.9427 111.1161 103.0287 108.0543 112.7322 110.1163 111.517 104.5596 109.2504 110.6314 113.5942 109.723 109.0205 104.6527 114.1511 107.8294 109.5691 105.3224 114.5069 109.8569 110.3174 103.6331 110.9625 112.1287 109.7134 102.3233 110.2619 110.045 110.9206 111.0873 111.8138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 13 13 13 7 7 7 21 21 21 22 22 22 23 23 23 27 27 27 2 2 2 10 10 10 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 4 4 4 7 7 7 17 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 13 13 13 8 8 8 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 8 12 16 5 10 18 8 10 14 24 25 26 7 9 15 7 11 17 1 10 18 9 19 20 3 9 15 3 9 15 3 9 15 4 11 17 4 11 17 4 11 17 1 12 16 1 12 16 1 12 16 6 19 20 6 19 20 6 19 20 1 5 18 1 5 18 1 5 18 61.772 -177.2608 -59.136 -140.3791 -20.6004 107.8432 90.6633 -148.0807 -30.8981 -179.0028 62.9466 -60.8561 53.5805 -70.8263 171.6728 -153.6054 84.4748 -35.5481 57.8072 -64.9968 171.3715 -70.0995 52.5381 169.9203 -15.05 108.8977 -127.8148 -129.2387 -5.291 117.9965 106.7823 -129.27 -5.9825 167.901 -73.0767 49.2255 -74.8486 44.1738 166.4759 49.683 168.7054 -68.9925 77.3627 -37.7135 -162.9505 -45.7776 -160.8537 73.9093 -169.6658 75.2581 -49.9789 100.6841 -21.5713 -144.6462 -139.4568 98.2878 -24.7871 -14.9845 -137.2399 99.6851 83.9758 -159.0486 -40.997 -32.3258 84.6498 -157.2986 -155.0158 -38.0401 80.0115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5401 LenP2D= 18593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.59D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00136 0.00241 0.00527 0.00759 0.00891 0.01079 0.01252 0.01314 0.01699 0.01820 0.03055 0.03503 0.04173 0.04460 0.04761 0.05098 0.05178 0.05444 0.05634 0.05906 0.06013 0.06667 0.06991 0.07778 0.08216 0.08596 0.09756 0.10101 0.10631 0.10976 0.11670 0.13420 0.13788 0.15484 0.15487 0.15892 0.15976 0.16038 0.16382 0.16554 0.17025 0.18106 0.19121 0.19980 0.20991 0.22000 0.23010 0.24966 0.26632 0.27617 0.28098 0.29091 0.31886 0.31994 0.32117 0.32415 0.32743 0.32809 0.32981 0.33431 0.34020 0.34079 0.34372 0.35489 0.38344 0.39098 0.39253 0.40381 0.41003 0.41803 0.45678 0.49071 0.49249 0.51125 0.51336 RFO step: Lambda=-1.56956807D-07. 1 2 3 0.00101969 0.00000119 0.00000000 0.00000138 0.00000079 0.00000079 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.82310 2.78929 2.80820 2.78522 2.76858 1.88146 2.77907 1.87024 2.71124 1.88783 2.76940 1.87691 2.97011 2.90584 2.08883 2.92389 2.08279 2.89512 2.09121 2.94913 2.09441 2.09333 2.09286 2.08252 2.08113 2.09241 2.08954 2.00725 1.98482 1.84977 1.91111 1.85362 1.85468 1.90321 1.84967 1.91436 1.95519 1.92322 1.91661 1.90739 1.98094 1.83084 1.93209 1.91120 1.89802 1.93159 1.81806 1.89954 2.00363 1.89634 1.91176 1.83867 1.97941 1.93311 1.92631 1.91497 1.87158 1.88444 1.94913 1.91015 1.93067 1.84456 1.94117 1.92435 1.94430 1.85393 1.91861 1.92591 1.89568 1.84924 1.93380 1.92824 1.91221 1.91995 1.91928 1.12628 -2.99460 -0.95647 -2.55858 -0.43234 1.72487 1.90081 -2.27464 -0.20672 -3.11468 1.09580 -1.03571 0.86200 -1.30379 2.90980 -3.03505 1.13964 -0.96562 1.16926 -0.96834 -3.07124 -0.92210 1.21303 -3.00886 -0.54220 1.65203 -2.53866 -2.58401 -0.38978 1.70272 1.55989 -2.52906 -0.43657 3.12852 -1.01173 1.04699 -1.08095 1.06198 3.12070 1.06209 -3.07817 -1.01945 1.50774 -0.54387 -2.69077 -0.64458 -2.69619 1.44010 -2.74496 1.48662 -0.66028 1.05847 -1.09171 3.10104 -3.10974 1.02326 -1.06718 -0.97114 -3.12132 1.07143 1.42456 -2.75927 -0.71502 -0.63374 1.46561 -2.77332 -2.71894 -0.61959 1.42467 0.00008 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 -0.00007 0.00000 0.00005 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00001 0.00003 0.00014 -0.00006 -0.00003 -0.00007 -0.00003 0.00004 -0.00001 -0.00010 0.00010 0.00005 0.00001 -0.00015 -0.00001 0.00014 -0.00007 0.00007 -0.00004 -0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00003 0.00008 -0.00005 0.00002 -0.00006 -0.00001 0.00022 -0.00022 0.00001 0.00012 -0.00008 -0.00006 0.00012 -0.00033 -0.00006 0.00008 -0.00001 0.00020 -0.00029 -0.00018 0.00016 0.00029 0.00006 -0.00005 0.00011 -0.00003 0.00009 0.00002 -0.00015 -0.00005 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00011 0.00012 -0.00016 -0.00016 0.00030 0.00001 -0.00006 -0.00008 0.00007 0.00000 0.00001 0.00005 0.00048 0.00055 0.00048 -0.00047 -0.00052 -0.00052 -0.00093 -0.00079 -0.00098 -0.00092 -0.00084 -0.00091 0.00061 0.00065 0.00062 0.00166 0.00158 0.00160 0.00029 0.00034 0.00034 -0.00034 -0.00054 -0.00055 0.00063 0.00035 0.00064 0.00069 0.00041 0.00070 0.00073 0.00045 0.00074 -0.00070 -0.00065 -0.00079 -0.00050 -0.00045 -0.00059 -0.00056 -0.00051 -0.00065 -0.00039 -0.00015 -0.00033 -0.00037 -0.00013 -0.00031 -0.00054 -0.00029 -0.00048 0.00088 0.00091 0.00080 0.00056 0.00059 0.00048 0.00081 0.00084 0.00073 0.00060 0.00056 0.00058 0.00046 0.00042 0.00044 0.00066 0.00062 0.00064 0.00025 -0.00003 0.00007 -0.00002 0.00007 0.00004 -0.00010 0.00002 -0.00006 -0.00005 0.00005 0.00011 -0.00020 -0.00005 0.00000 -0.00022 0.00002 0.00006 0.00001 0.00008 0.00002 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00005 -0.00009 -0.00015 -0.00018 0.00004 0.00002 0.00007 -0.00019 0.00003 0.00007 0.00003 -0.00006 0.00013 -0.00026 -0.00012 0.00004 -0.00003 0.00011 0.00027 -0.00016 0.00013 0.00003 0.00002 0.00010 -0.00013 0.00017 -0.00014 0.00011 -0.00008 -0.00001 -0.00005 -0.00022 -0.00013 0.00024 0.00001 0.00025 -0.00012 0.00000 -0.00001 0.00027 -0.00023 -0.00005 0.00003 0.00000 0.00009 0.00001 -0.00008 0.00008 -0.00009 0.00050 0.00052 0.00045 -0.00064 -0.00086 -0.00094 0.00199 0.00193 0.00214 -0.00176 -0.00170 -0.00165 -0.00095 -0.00063 -0.00092 0.00169 0.00175 0.00184 -0.00117 -0.00086 -0.00087 0.00014 -0.00016 0.00003 -0.00034 -0.00069 -0.00031 -0.00028 -0.00063 -0.00025 -0.00042 -0.00077 -0.00039 0.00059 0.00049 0.00037 0.00039 0.00029 0.00017 0.00042 0.00032 0.00020 -0.00009 -0.00016 -0.00008 0.00035 0.00028 0.00036 0.00007 0.00000 0.00007 -0.00080 -0.00063 -0.00050 -0.00089 -0.00072 -0.00059 -0.00085 -0.00068 -0.00055 0.00067 0.00031 0.00054 0.00060 0.00023 0.00047 0.00069 0.00032 0.00056 0.00027 0.00001 0.00006 0.00001 0.00020 -0.00002 -0.00013 -0.00005 -0.00009 -0.00001 0.00005 0.00001 -0.00010 0.00000 0.00001 -0.00037 0.00001 0.00020 -0.00005 0.00015 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00004 -0.00006 -0.00007 -0.00023 0.00006 -0.00003 0.00006 0.00003 -0.00019 0.00008 0.00015 -0.00014 0.00007 -0.00014 -0.00045 -0.00002 0.00006 0.00009 0.00047 -0.00045 -0.00005 0.00019 0.00031 0.00016 -0.00018 0.00029 -0.00017 0.00021 -0.00006 -0.00016 -0.00010 -0.00023 -0.00015 0.00027 -0.00002 0.00028 -0.00013 -0.00011 0.00011 0.00011 -0.00038 0.00026 0.00005 -0.00007 0.00001 0.00008 -0.00008 0.00009 -0.00004 0.00098 0.00107 0.00093 -0.00111 -0.00138 -0.00146 0.00105 0.00114 0.00116 -0.00267 -0.00255 -0.00256 -0.00033 0.00001 -0.00030 0.00335 0.00333 0.00343 -0.00088 -0.00053 -0.00053 -0.00021 -0.00070 -0.00052 0.00028 -0.00035 0.00033 0.00041 -0.00022 0.00045 0.00031 -0.00032 0.00035 -0.00011 -0.00017 -0.00043 -0.00010 -0.00016 -0.00043 -0.00013 -0.00019 -0.00045 -0.00048 -0.00031 -0.00042 -0.00002 0.00015 0.00004 -0.00047 -0.00029 -0.00040 0.00008 0.00028 0.00030 -0.00034 -0.00013 -0.00011 -0.00004 0.00016 0.00019 0.00127 0.00086 0.00112 0.00106 0.00065 0.00091 0.00135 0.00094 0.00120 2.82337 2.78930 2.80826 2.78523 2.76879 1.88145 2.77894 1.87019 2.71115 1.88782 2.76944 1.87692 2.97001 2.90583 2.08884 2.92352 2.08280 2.89532 2.09115 2.94927 2.09440 2.09332 2.09285 2.08250 2.08114 2.09243 2.08958 2.00719 1.98475 1.84954 1.91116 1.85359 1.85474 1.90324 1.84948 1.91444 1.95534 1.92307 1.91668 1.90725 1.98050 1.83082 1.93214 1.91130 1.89849 1.93114 1.81801 1.89973 2.00394 1.89651 1.91158 1.83895 1.97924 1.93331 1.92625 1.91481 1.87147 1.88421 1.94898 1.91042 1.93065 1.84484 1.94104 1.92423 1.94441 1.85404 1.91822 1.92617 1.89573 1.84918 1.93382 1.92833 1.91214 1.92004 1.91924 1.12726 -2.99353 -0.95554 -2.55968 -0.43373 1.72341 1.90186 -2.27350 -0.20555 -3.11736 1.09325 -1.03827 0.86167 -1.30378 2.90950 -3.03169 1.14298 -0.96218 1.16838 -0.96886 -3.07177 -0.92231 1.21233 -3.00937 -0.54192 1.65168 -2.53833 -2.58361 -0.39000 1.70317 1.56020 -2.52938 -0.43621 3.12842 -1.01190 1.04656 -1.08105 1.06182 3.12028 1.06196 -3.07836 -1.01990 1.50726 -0.54418 -2.69118 -0.64460 -2.69603 1.44014 -2.74543 1.48632 -0.66068 1.05855 -1.09144 3.10133 -3.11008 1.02312 -1.06729 -0.97118 -3.12116 1.07161 1.42583 -2.75841 -0.71390 -0.63269 1.46626 -2.77241 -2.71759 -0.61865 1.42587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000019 0.006967 0.001020 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.282738e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 13 9 11 7 13 8 21 10 22 11 23 12 27 8 10 14 9 15 12 16 11 17 18 19 20 24 25 26 1.4939 1.476 1.486 1.4739 1.4651 0.9956 1.4706 0.9897 1.4347 0.999 1.4655 0.9932 1.5717 1.5377 1.1054 1.5473 1.1022 1.532 1.1066 1.5606 1.1083 1.1077 1.1075 1.102 1.1013 1.1073 1.1057 -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 = -0.0001|-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 = 0.0|-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 9 7 8 10 11 12 2 2 2 8 8 10 3 3 3 7 7 9 1 1 1 8 8 12 4 4 4 7 7 11 1 1 1 5 5 10 6 6 6 9 9 19 2 2 2 24 24 25 1 2 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 21 22 23 27 8 10 14 10 14 14 7 9 15 9 15 15 8 12 16 12 16 16 7 11 17 11 17 17 5 10 18 10 18 18 9 19 20 19 20 20 24 25 26 25 26 26 115.0071 113.7217 105.9838 109.4983 106.2045 106.2652 109.0458 105.9784 109.6849 112.024 110.1922 109.8136 109.2853 113.4997 104.8993 110.7003 109.5038 108.7486 110.6719 104.1669 108.8355 114.7995 108.6525 109.536 105.3478 113.412 110.7589 110.3692 109.7197 107.2334 107.9705 111.677 109.4435 110.6192 105.6854 111.2208 110.2569 111.4003 106.2223 109.9282 110.3468 108.6142 105.9539 110.7989 110.4801 109.5618 110.0052 109.9665 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 13 13 13 7 7 7 21 21 21 22 22 22 23 23 23 27 27 27 2 2 2 10 10 10 14 14 14 2 2 2 8 8 8 14 14 14 3 3 3 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 4 4 4 7 7 7 17 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 9 9 9 11 11 11 7 7 7 13 13 13 8 8 8 10 10 10 11 11 11 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 8 12 16 5 10 18 8 10 14 24 25 26 7 9 15 7 11 17 1 10 18 9 19 20 3 9 15 3 9 15 3 9 15 4 11 17 4 11 17 4 11 17 1 12 16 1 12 16 1 12 16 6 19 20 6 19 20 6 19 20 1 5 18 1 5 18 1 5 64.5313 -171.578 -54.8017 -146.5956 -24.7715 98.8278 108.9084 -130.3275 -11.844 -178.4583 62.7846 -59.3417 49.389 -74.7018 166.7195 -173.8953 65.2967 -55.3258 66.9936 -55.4816 -175.9693 -52.8324 69.5014 -172.3948 -31.066 94.6541 -145.4546 -148.053 -22.3329 97.5584 89.3752 -144.9047 -25.0134 179.2512 -57.9681 59.9881 -61.9336 60.847 178.8032 60.8531 -176.3663 -58.4101 86.3872 -31.1613 -154.1695 -36.9317 -154.4802 82.5115 -157.2745 85.177 -37.8313 60.646 -62.5505 177.6763 -178.1752 58.6282 -61.145 -55.6421 -178.8387 61.3881 81.6212 -158.0948 -40.9676 -36.3108 83.9732 -158.8996 -155.7837 -35.4997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.330841 0.000000 3.074905 2.513924 0.000000 3.161680 3.564294 4.391055 0.000000 2.249436 2.970818 4.176632 3.631134 0.000000 3.164621 5.803552 4.161616 4.957957 5.401249 0.000000 2.860888 1.444783 2.436087 2.355961 3.223266 4.963196 0.000000 2.467192 2.431276 1.424216 3.057636 3.792154 3.687679 1.553098 0.000000 1.447560 3.447034 2.449103 3.002942 3.492138 2.428283 2.566493 1.543344 0.000000 2.507561 2.340576 3.642518 1.434241 2.420352 5.063677 1.542999 2.598208 2.763756 0.000000 1.433756 3.007964 3.801276 2.436398 1.408150 4.423635 2.590224 2.995701 2.452098 1.552620 0.000000 2.336567 4.559757 2.797331 4.504651 4.501834 1.429409 3.915059 2.564361 1.536620 4.266712 3.695254 0.000000 4.665716 1.446080 2.930107 4.654272 4.351567 6.795587 2.429259 3.217526 4.543659 3.615273 4.448206 5.494673 0.000000 3.886246 2.115435 3.092764 2.513803 4.212769 5.644832 1.111914 2.204823 3.372424 2.182670 3.532530 4.698113 2.533181 0.000000 3.419754 3.243098 1.992768 3.402269 4.862366 3.843751 2.214069 1.116486 2.191779 3.335177 3.948699 2.948415 3.697103 2.346368 0.000000 2.084651 4.103532 3.389859 2.505269 4.000547 2.470268 2.937620 2.194505 1.117136 2.820654 2.704057 2.206451 5.204738 3.507970 2.472749 0.000000 3.404394 2.490191 4.411064 2.104629 2.523992 6.153344 2.188044 3.539804 3.849129 1.115689 2.187347 5.322830 3.627362 2.580981 4.260574 3.926011 0.000000 2.063308 4.073011 4.818267 2.639246 2.009028 4.627599 3.544625 3.908466 3.080845 2.250939 1.108359 4.215344 5.506703 4.364073 4.754628 3.015343 2.721379 0.000000 2.334254 4.678005 3.025520 5.110038 4.254070 2.089631 4.344404 3.148631 2.191524 4.616300 3.760766 1.106702 5.648500 5.269515 3.763499 3.035062 5.574589 4.290802 0.000000 3.256310 4.775944 2.568233 5.062409 5.302877 2.004378 4.160069 2.632738 2.207171 4.847922 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-0.6254 7.2314 -4.4718 10.3405 -65.1312 41.7119 -35.6632 -19.0084 24.3005 -24.4288 -20.8052 -0.5315 21.5870 -0.0655 -1612.3284 -894.8656 -486.6184 155.1827 -174.1304 9.4392 43.2073 -105.6038 14.9466 -386.9032 -360.3392 -214.0977 42.1781 -48.8507 7.0273 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059230 0.000000 3.254458 2.648002 0.000000 3.224927 3.682508 4.347477 0.000000 2.354536 2.818315 4.622636 3.743086 0.000000 2.796470 5.497035 4.300144 4.997971 5.044162 0.000000 2.783506 1.486035 2.477448 2.392557 3.200058 4.991568 0.000000 2.501553 2.490570 1.465072 2.919191 3.974246 3.866638 1.571717 0.000000 1.493918 3.343133 2.519568 2.944851 3.644711 2.459580 2.565838 1.547257 0.000000 2.513141 2.414721 3.770713 1.470622 2.463925 4.947770 1.537702 2.578260 2.752179 0.000000 1.476030 2.857307 4.047801 2.534183 1.434725 4.107404 2.543736 3.052367 2.504947 1.560611 0.000000 2.387307 4.431010 2.869980 4.424344 4.706968 1.465503 3.914552 2.594159 1.532031 4.261975 3.760491 0.000000 4.516497 1.473873 3.260305 4.717684 4.087010 6.817200 2.478475 3.470585 4.632871 3.584575 4.279250 5.626531 0.000000 3.859801 2.129963 2.982760 2.636950 4.123104 5.904164 1.105362 2.211665 3.446613 2.176839 3.505494 4.761369 2.482724 0.000000 3.410795 3.366810 2.047335 2.991442 4.931343 4.293831 2.200407 1.102167 2.169107 3.135746 3.874087 3.041692 4.103044 2.364385 0.000000 2.126939 4.059868 3.408447 2.428737 4.081844 2.676770 2.982417 2.171138 1.106618 2.784957 2.719850 2.169236 5.329887 3.686775 2.355212 0.000000 3.402287 2.650330 4.583928 2.132251 2.518232 5.981504 2.177840 3.536428 3.839223 1.108316 2.165349 5.329008 3.548207 2.502124 4.066865 3.875189 0.000000 2.119977 3.942284 5.014945 2.695315 2.035897 4.234857 3.486534 3.902275 3.080616 2.216773 1.107740 4.232774 5.333899 4.346075 4.579474 2.956302 2.666890 0.000000 2.639706 4.241353 2.578879 5.098974 4.724927 2.135104 4.085322 2.842562 2.174922 4.649427 4.072615 1.107493 5.331667 4.968070 3.480652 3.088590 5.635677 4.712135 0.000000 3.370285 5.060576 3.059143 4.789816 5.676301 2.065069 4.371376 2.866141 2.176153 4.870412 4.633055 1.102022 6.111026 5.032596 2.924050 2.519053 5.964830 5.083066 1.794473 0.000000 3.039908 2.142161 0.995626 4.607125 4.067812 4.464102 2.523580 1.985205 2.786479 3.728660 3.786206 3.160152 2.816727 3.200770 2.850606 3.802019 4.422316 4.827162 2.637153 3.624321 0.000000 3.676183 4.420443 5.276407 0.989688 3.913819 5.386478 3.270388 3.847767 3.626380 2.028254 2.768773 5.050342 5.481472 3.522253 3.943872 2.977409 2.378446 2.542665 5.780976 5.467680 5.473480 0.000000 2.557909 2.028620 4.067003 3.996987 0.998997 5.281066 2.813181 3.667002 3.672295 2.566568 1.963771 4.696536 3.206983 3.706184 4.678806 4.301581 2.603890 2.854985 4.540424 5.622338 3.397182 4.368170 0.000000 4.946397 2.068196 3.851614 5.614457 4.253500 7.260850 3.389690 4.276425 5.280790 4.347358 4.756517 6.131208 1.101288 3.555065 5.024847 6.083149 4.234779 5.814349 5.671740 6.706324 3.181737 6.319887 3.281095 0.000000 5.107312 2.134783 4.124888 4.661869 4.388384 7.539564 2.776663 4.055514 5.229959 3.627879 4.578497 6.392974 1.107257 2.451824 4.539574 5.756453 3.307462 5.533626 6.230596 6.852733 3.810927 5.337983 3.622603 1.804280 0.000000 4.901299 2.129643 2.839582 5.046509 4.933144 6.865714 2.744318 3.337347 4.702683 4.129493 4.907883 5.541940 1.105738 2.556246 3.775748 5.417170 4.285888 5.976075 5.218123 5.846901 2.621465 5.915863 4.076627 1.807949 1.812409 0.000000 2.316094 5.238788 4.513466 4.882543 4.343656 0.993220 4.885732 4.021976 2.547677 4.648949 3.553743 1.987347 6.632410 5.888636 4.636530 2.836169 5.596099 3.605443 2.428328 2.870141 4.481556 5.175220 4.679821 6.992869 7.331633 6.835668 0.000000 0.9842001 0.6435325 0.5374364 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28756 LenC2= 5401 LenP2D= 18565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.90D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.303481504813 -725.332475400294 -0.028993895481 -725.536331189443 -0.203855789149 -725.543623428353 -0.007292238910 -725.546238826760 -0.002615398407 -725.546326018592 -0.000087191832 -725.546335804107 -0.000009785515 -725.546331778449 0.000004025658 -725.546331901729 -0.000000123280 -725.546332112765 -0.000000211036 -725.546332162496 -0.000000049731 -725.546332167989 -0.000000005493 -725.546332168164 -0.000000000175 -725.546332168176 -0.000000000012 -725.546332168192 -0.000000000017 -725.546332168 15 7.230658465688e+02 -3.615907895961e+03 1.211454565170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.54309704e+00 3.47085082e-01 2.95540216e-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 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009156227 -0.001401888 -0.008516282 -0.001660272 0.010428866 -0.011741456 0.005635904 -0.021534966 -0.021925799 0.004932799 0.000111862 0.027542848 -0.011371061 0.018241723 -0.028115549 0.024870380 0.002323458 0.014642503 -0.005941637 0.012000189 0.000175980 0.009409932 -0.000933841 0.024051859 0.002525228 -0.009135163 0.010758533 0.000944458 0.000878361 0.003138706 -0.009105671 0.002138296 -0.006746395 -0.005262147 -0.014239096 0.006518626 0.000736987 -0.001586994 -0.011607441 0.001392578 0.003942000 -0.001365313 0.001524253 0.009744413 -0.003107752 0.001127644 -0.009104450 -0.002492151 0.005203121 -0.004813992 -0.003649567 -0.007240817 0.000196185 0.004882886 -0.006949267 -0.001582470 -0.001787960 -0.003858500 0.004509057 -0.003357546 -0.000321562 0.000862172 0.002437692 0.000540287 0.006091739 0.002747306 -0.001920852 -0.000676188 0.004618403 -0.006551043 -0.006450097 -0.001769348 -0.008122852 -0.000680687 0.005156568 -0.001097667 -0.006158062 0.000900517 0.001403551 0.006829575 -0.001389869 0.028115549 0.009075313 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -725.570311562383 -725.570409396631 -0.000097834248 -725.570406444359 0.000002952272 -725.570411516374 -0.000005072015 -725.570344279219 0.000067237155 -725.570344518491 -0.000000239272 -725.570344508123 0.000000010368 -725.570344563891 -0.000000055767 -725.570344566421 -0.000000002530 -725.570344566475 -0.000000000054 -725.570344566460 0.000000000014 -725.570344566 11 7.223632893219e+02 -3.599855693108e+03 1.203720063446e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 939524096 MDV= 860533064 LenX= 860533064 LenY= 860507659 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 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 -18.805394 -18.790971 -18.773031 -18.765966 -18.764940 -18.742531 -10.008216 -9.980789 -9.978791 -9.964823 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0.907170 0.928448 0.940408 0.949409 0.993879 1.003471 1.008016 1.035300 1.036867 1.051819 1.063546 1.074954 1.089727 1.094946 1.122449 1.134400 1.149217 1.163321 1.194601 1.262283 1.301135 1.327267 1.418381 1.618883 1.666928 1.683433 1.735422 1.812538 1.892302 22.381358 22.491522 22.507028 22.547648 22.588663 22.617500 22.654255 41.466770 41.482887 41.505466 41.511219 41.530357 41.581234 29.118911 29.118347 29.116961 29.118098 29.117152 29.118936 15.961210 15.958418 15.957872 15.958832 15.958634 15.957691 15.958454 2.267261 2.486105 2.577282 2.546670 2.566163 2.694628 1.752423 1.782797 1.702596 1.658082 1.743278 1.638628 1.738062 1.532294 1.342235 1.385180 1.524779 1.711939 1.614673 1.424019 1.382801 1.467151 1.516036 1.466341 1.535879 1.595886 1.431230 2.111607 2.112846 2.155912 2.210546 2.222201 2.148555 2.281211 2.282798 2.257877 2.325350 2.277465 2.291342 1.971482 1.602091 2.139133 1.829412 1.785717 1.516134 1.482210 1.772004 1.551181 1.693132 2.251555 1.538381 1.802682 1.373936 1.647706 1.569476 1.670057 1.725922 1.830342 1.896716 1.983171 1.707900 1.739050 1.753444 1.860466 1.533569 1.826451 1.747698 1.818288 2.193715 1.629496 1.809312 1.960881 2.208069 2.049570 1.863587 2.284205 1.958916 1.923577 2.091668 2.216439 1.918797 2.095216 2.235700 1.813736 1.879092 1.912250 2.079888 2.493036 2.366467 2.428307 2.466532 2.464019 2.623027 2.864643 2.670045 2.828298 2.607735 2.981894 2.884769 3.011714 2.919454 2.858607 2.924837 2.823722 2.961980 2.815206 2.854887 2.843928 2.716482 2.912402 2.956593 2.948614 2.650891 2.787569 2.792700 2.793165 2.812603 2.827293 2.780519 2.794260 2.790411 3.061936 3.031170 3.012880 3.286848 3.638411 5.010023 4.850372 4.759590 5.119922 4.799134 5.177797 57.414790 57.390525 57.404576 57.407194 57.389525 57.387569 57.379433 105.851831 105.849833 105.850616 105.844445 105.845817 105.845043 7.223632893219D+02 PT1804.300S 2018-01-26T08:22:16.000+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 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.267257 -0.315517 -0.420303 -0.450607 -0.407367 -0.429327 -0.092540 -0.169226 -0.048418 -0.206100 -0.084093 -0.399779 -0.516278 0.242635 0.244472 0.263883 0.256611 0.230876 0.213806 0.245856 0.350668 0.360312 0.357248 0.230931 0.213198 0.252676 0.343640 0.00000 -18.74253 -10.00822 -9.98079 -9.97879 -9.96482 -9.96378 -9.95038 -9.93443 -0.98441 -0.96338 -0.95464 -0.93471 -0.91940 -0.90233 -0.73545 -0.70125 -0.64867 -0.62609 -0.59594 -0.56419 -0.51934 -0.50081 -0.49714 -0.46510 -0.45486 -0.44687 -0.43027 -0.42408 -0.41483 -0.40778 -0.38912 -0.38070 -0.36074 -0.35533 -0.35164 -0.33248 -0.31619 -0.29847 -0.29103 -0.28038 -0.26810 -0.25673 -0.25001 -0.24466 -0.23044 -0.21368 -0.20109 -0.01789 0.03000 0.03904 0.05283 0.07367 0.08101 0.08476 0.09130 0.10177 0.11224 0.11415 0.12152 0.13085 0.13987 0.14657 0.14881 0.15614 0.16124 0.17299 0.17587 0.18748 0.19918 0.20582 0.21074 0.23220 0.23912 0.24935 0.26286 0.27571 0.29437 0.31452 0.32020 0.32633 0.34558 0.35682 0.36147 0.37819 0.38064 0.39275 0.40722 0.41602 0.45424 0.47083 0.49187 0.49929 0.52330 0.53649 0.57387 0.61475 0.64202 0.65376 0.66095 0.69974 0.72077 0.74031 0.76606 0.78238 0.81336 0.83548 0.85417 0.85907 0.87920 0.88860 0.89704 0.90717 0.92845 0.94041 0.94941 0.99388 1.00347 1.00802 1.03530 1.03687 1.05182 1.06355 1.07495 1.08973 1.09495 1.12245 1.13440 1.14922 1.16332 1.19460 1.26228 1.30114 1.32727 1.41838 1.61888 1.66693 1.68343 1.73542 1.81254 1.89230 22.38136 22.49152 22.50703 22.54765 22.58866 22.61750 22.65426 41.46677 41.48289 41.50547 41.51122 41.53036 41.58123 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 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 -18.80539 -18.79097 -18.77303 -18.76597 -18.76494 -18.74253 -10.00822 -9.98079 -9.97879 -9.96482 -9.96378 -9.95038 -9.93443 -0.98441 -0.96338 -0.95464 -0.93471 -0.91940 -0.90233 -0.73545 -0.70125 -0.64867 -0.62609 -0.59594 -0.56419 -0.51934 -0.50081 -0.49714 -0.46510 -0.45486 -0.44687 -0.43027 -0.42408 -0.41483 -0.40778 -0.38912 -0.38070 -0.36074 -0.35533 -0.35164 -0.33248 -0.31619 -0.29847 -0.29103 -0.28038 -0.26810 -0.25673 -0.25001 -0.24466 -0.23044 -0.21368 -0.20109 -0.01789 0.03000 0.03904 0.05283 0.07367 0.08101 0.08476 0.09130 0.10177 0.11224 0.11415 0.12152 0.13085 0.13987 0.14657 0.14881 0.15614 0.16124 0.17299 0.17587 0.18748 0.19918 0.20582 0.21074 0.23220 0.23912 0.24935 0.26286 0.27571 0.29437 0.31452 0.32020 0.32633 0.34558 0.35682 0.36147 0.37819 0.38064 0.39275 0.40722 0.41602 0.45424 0.47083 0.49187 0.49929 0.52330 0.53649 0.57387 0.61475 0.64202 0.65376 0.66095 0.69974 0.72077 0.74031 0.76606 0.78238 0.81336 0.83548 0.85417 0.85907 0.87920 0.88860 0.89704 0.90717 0.92845 0.94041 0.94941 0.99388 1.00347 1.00802 1.03530 1.03687 1.05182 1.06355 1.07495 1.08973 1.09495 1.12245 1.13440 1.14922 1.16332 1.19460 1.26228 1.30114 1.32727 1.41838 1.61888 1.66693 1.68343 1.73542 1.81254 1.89230 22.38136 22.49152 22.50703 22.54765 22.58866 22.61750 22.65426 41.46677 41.48289 41.50547 41.51122 41.53036 41.58123 0.00002 0.00001 0.58056 -0.00002 -0.00013 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.05625 0.04598 0.03439 -0.02516 -0.05409 0.07218 0.02831 0.01330 0.02252 0.01565 0.02397 -0.01271 -0.02065 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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 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13242 0.85931 0.94432 0.91855 1.16517 1.09542 1.14401 0.37705 0.28851 0.37485 1.13236 0.85947 0.93475 0.92795 1.13237 1.24217 1.03933 0.33854 0.43551 0.30477 1.13235 0.85945 0.94548 0.92077 1.33677 1.09929 1.00102 0.53537 0.39605 0.21906 1.13234 0.85948 0.94161 0.92916 1.33884 1.07764 1.02296 0.51713 0.31746 0.31985 1.13234 0.85943 0.94920 0.89034 1.24357 1.15415 1.05049 0.44536 0.37747 0.30565 1.13236 0.85949 0.94699 0.90649 1.13009 1.05532 1.25039 0.42431 0.28879 0.44815 1.17448 0.81395 0.74521 0.57451 0.92594 0.89680 0.71099 0.15398 0.05816 0.02992 1.17445 0.81403 0.74200 0.55671 0.87662 0.79462 0.87590 0.02961 0.10302 0.14856 1.17445 0.81399 0.74591 0.55474 0.90286 0.81696 0.83181 0.01314 0.10008 0.10436 1.17445 0.81397 0.74351 0.58638 0.92084 0.91000 0.71800 0.19836 0.11302 0.02416 1.17458 0.81404 0.76137 0.50702 0.79994 0.88189 0.78964 0.06944 0.16330 0.10161 1.17439 0.81417 0.74281 0.61696 0.77963 0.84351 0.97027 0.07641 0.08854 0.24768 1.17439 0.81431 0.75019 0.67564 0.77989 0.87842 0.96557 0.10480 0.15465 0.21653 0.51595 0.23985 0.51669 0.23758 0.51191 0.22480 0.51278 0.23485 0.51795 0.26330 0.51182 0.28242 0.51478 0.26910 0.47805 0.16359 0.48548 0.15660 0.46865 0.16172 0.51299 0.24661 0.51290 0.26675 0.51056 0.24496 0.48154 0.16449 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.299601 -0.347216 -0.445635 -0.456477 -0.408008 -0.442383 -0.083946 -0.115520 -0.058291 -0.202687 -0.062825 -0.354367 -0.514400 0.244199 0.245732 0.263285 0.252374 0.218752 0.205759 0.216122 0.358366 0.357926 0.369631 0.240403 0.220349 0.244487 0.353970 0.00000 -2.20295287e+00 1.18432198e-01 3.55779154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5993 0.3010 0.9043 5.6799 -83.6918 -78.6208 -76.5975 4.2620 0.2715 9.7774 -4.0551 1.0159 3.0392 4.2620 0.2715 9.7774 -125.4242 46.6244 -29.3044 -11.7339 2.2655 -28.8198 -13.5788 -1.9885 15.7221 -10.0129 -1822.5920 -934.6227 -519.4200 61.1555 -142.0566 21.7261 62.9233 -72.4994 15.6520 -363.7741 -334.9132 -202.2403 -7.2416 -36.2570 -1.0736 0 -725.5703446 5.757E-9 3.86E-5 -3.0148879,0.7553146,2.2595733,3.1686706,0.201821,7.2692247 C01 [X(C7H14O6)] -2.2029529 0.1184322 0.3557792 @ -0.000067974 -0.000003615 -0.000110501 0.000041132 -0.000026595 -0.000034737 0.000011190 -0.000035381 -0.000031883 0.000065710 0.000039573 -0.000075449 0.000015029 -0.000052719 0.000035499 0.000017985 -0.000034814 0.000008258 -0.000011260 0.000023159 -0.000003395 0.000005274 0.000130028 0.000052731 -0.000066407 -0.000098432 0.000056996 -0.000047253 -0.000033470 0.000096542 0.000044725 0.000079058 -0.000049157 0.000083232 -0.000030546 0.000043354 0.000007486 0.000024281 0.000001303 0.000003975 -0.000005285 0.000004107 -0.000022114 -0.000013192 -0.000001747 0.000007998 -0.000011814 -0.000005250 0.000012635 0.000011865 -0.000028782 0.000000428 -0.000002761 0.000021782 -0.000021177 -0.000002711 0.000007061 -0.000018668 -0.000012950 0.000008994 -0.000006111 0.000008839 0.000017746 -0.000044346 -0.000000962 0.000002314 0.000030437 0.000009655 -0.000012990 -0.000011043 0.000021121 -0.000000569 -0.000009036 0.000002870 0.000004998 -0.000008697 -0.000006927 0.000006776 -0.000013151 0.000021725 -0.000014002 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247323 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07129999999995 0 1 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5050.inp" -scrdir="/scratch/" chk=000247323-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 000247323 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000085 0.098689 0.022138 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.171386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 948.2020559820 158 368 158 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.059230 0.000000 3.254458 2.648002 0.000000 3.224926 3.682508 4.347477 0.000000 2.354535 2.818315 4.622636 3.743086 0.000000 2.796471 5.497034 4.300144 4.997970 5.044162 0.000000 2.783506 1.486035 2.477447 2.392558 3.200058 4.991568 0.000000 2.501553 2.490570 1.465071 2.919191 3.974246 3.866637 1.571717 0.000000 1.493917 3.343132 2.519568 2.944850 3.644710 2.459579 2.565837 1.547257 0.000000 2.513140 2.414721 3.770713 1.470623 2.463924 4.947770 1.537703 2.578260 2.752179 0.000000 1.476029 2.857306 4.047801 2.534183 1.434725 4.107404 2.543736 3.052367 2.504946 1.560610 0.000000 2.387307 4.431009 2.869979 4.424344 4.706967 1.465503 3.914551 2.594159 1.532032 4.261975 3.760490 0.000000 4.516497 1.473873 3.260305 4.717684 4.087009 6.817199 2.478475 3.470586 4.632871 3.584575 4.279250 5.626530 0.000000 3.859801 2.129963 2.982760 2.636950 4.123104 5.904164 1.105362 2.211665 3.446613 2.176839 3.505495 4.761369 2.482724 0.000000 3.410795 3.366810 2.047334 2.991442 4.931342 4.293831 2.200406 1.102167 2.169107 3.135746 3.874087 3.041692 4.103044 2.364385 0.000000 2.126939 4.059868 3.408447 2.428736 4.081843 2.676771 2.982417 2.171138 1.106619 2.784957 2.719849 2.169237 5.329887 3.686776 2.355212 0.000000 3.402286 2.650330 4.583928 2.132252 2.518232 5.981504 2.177841 3.536428 3.839223 1.108316 2.165349 5.329008 3.548207 2.502124 4.066865 3.875189 0.000000 2.119976 3.942284 5.014945 2.695315 2.035897 4.234856 3.486535 3.902275 3.080616 2.216773 1.107740 4.232773 5.333899 4.346076 4.579474 2.956301 2.666890 0.000000 2.639707 4.241354 2.578879 5.098975 4.724927 2.135104 4.085322 2.842562 2.174922 4.649428 4.072615 1.107493 5.331668 4.968070 3.480652 3.088591 5.635678 4.712135 0.000000 3.370285 5.060575 3.059143 4.789815 5.676300 2.065069 4.371376 2.866141 2.176154 4.870413 4.633054 1.102022 6.111026 5.032596 2.924050 2.519053 5.964830 5.083066 1.794473 0.000000 3.039909 2.142161 0.995627 4.607125 4.067812 4.464102 2.523580 1.985205 2.786479 3.728660 3.786207 3.160152 2.816727 3.200770 2.850606 3.802019 4.422317 4.827162 2.637154 3.624321 0.000000 3.676182 4.420442 5.276406 0.989688 3.913819 5.386477 3.270388 3.847767 3.626380 2.028254 2.768773 5.050341 5.481472 3.522253 3.943872 2.977408 2.378446 2.542664 5.780976 5.467680 5.473480 0.000000 2.557908 2.028620 4.067003 3.996987 0.998997 5.281065 2.813181 3.667003 3.672295 2.566568 1.963771 4.696535 3.206983 3.706185 4.678806 4.301581 2.603890 2.854986 4.540425 5.622338 3.397182 4.368170 0.000000 4.946397 2.068196 3.851614 5.614457 4.253501 7.260850 3.389690 4.276425 5.280790 4.347358 4.756517 6.131207 1.101288 3.555065 5.024847 6.083149 4.234779 5.814349 5.671740 6.706323 3.181736 6.319887 3.281096 0.000000 5.107312 2.134783 4.124888 4.661869 4.388384 7.539564 2.776663 4.055515 5.229959 3.627879 4.578497 6.392974 1.107257 2.451824 4.539574 5.756453 3.307462 5.533626 6.230597 6.852733 3.810927 5.337983 3.622604 1.804280 0.000000 4.901300 2.129643 2.839582 5.046510 4.933144 6.865714 2.744318 3.337348 4.702683 4.129493 4.907884 5.541939 1.105739 2.556247 3.775748 5.417170 4.285889 5.976076 5.218124 5.846901 2.621465 5.915863 4.076628 1.807949 1.812409 0.000000 2.316094 5.238788 4.513465 4.882542 4.343655 0.993220 4.885732 4.021975 2.547676 4.648949 3.553743 1.987347 6.632409 5.888636 4.636530 2.836169 5.596099 3.605442 2.428329 2.870141 4.481556 5.175219 4.679820 6.992869 7.331632 6.835668 0.000000 C7H14O6 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 0 180.07129999999995 AuxInfo=1/0/N:13,12,9,8,10,7,11,6,3,4,5,2,1/rA:27OOOOOOCCCCCCCHHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s1s8;s4s7;s1s5s10;s6s9;s2;s7;s8;s9;s10;s11;s12;s12;s3;s4;s5;s13;s13;s13;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9842002 0.6435326 0.5374365 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= 5671 NPrTT= 28756 LenC2= 5401 LenP2D= 18565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.90D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 155 155 155 155 155 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -725.346642898192 -725.363605474378 -0.016962576186 -725.558172751650 -0.194567277272 -725.567448968617 -0.009276216967 -725.570256547939 -0.002807579322 -725.570416714273 -0.000160166333 -725.570427095700 -0.000010381428 -725.570365911602 0.000061184099 -725.570365944518 -0.000000032916 -725.570366336258 -0.000000391740 -725.570366402894 -0.000000066636 -725.570366409890 -0.000000006996 -725.570366410504 -0.000000000614 -725.570366410539 -0.000000000035 -725.570366410563 -0.000000000025 -725.570366411 15 7.223632293536e+02 -3.599855666527e+03 1.203720014780e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 939524096 MDV= 860532800 LenX= 860532800 LenY= 860507395 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913387. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.56D-15 1.19D-09 XBig12= 8.19D+01 1.57D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.56D-15 1.19D-09 XBig12= 1.53D+01 3.78D-01. 81 vectors produced by pass 2 Test12= 6.56D-15 1.19D-09 XBig12= 5.13D-02 2.80D-02. 81 vectors produced by pass 3 Test12= 6.56D-15 1.19D-09 XBig12= 3.92D-05 5.16D-04. 45 vectors produced by pass 4 Test12= 6.56D-15 1.19D-09 XBig12= 3.00D-09 5.76D-06. 3 vectors produced by pass 5 Test12= 6.56D-15 1.19D-09 XBig12= 3.03D-13 8.89D-08. 1 vectors produced by pass 6 Test12= 6.56D-15 1.19D-09 XBig12= 2.64D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.709 0.425 95.826 -5.820 -0.053 84.660 144.563 -0.382 149.929 -13.133 3.288 147.863 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1231.400S 2018-01-26T08:27:38.000+01:00 -18.80539 -18.79096 -18.77303 -18.76598 -18.76494 -18.74254 -10.00822 -9.98080 -9.97879 -9.96482 -9.96378 -9.95038 -9.93443 -0.98441 -0.96338 -0.95464 -0.93471 -0.91940 -0.90233 -0.73546 -0.70125 -0.64867 -0.62609 -0.59594 -0.56419 -0.51934 -0.50081 -0.49714 -0.46510 -0.45486 -0.44687 -0.43027 -0.42408 -0.41483 -0.40778 -0.38911 -0.38070 -0.36074 -0.35533 -0.35164 -0.33248 -0.31619 -0.29847 -0.29103 -0.28038 -0.26810 -0.25673 -0.25001 -0.24466 -0.23044 -0.21369 -0.20109 -0.01789 0.03001 0.03904 0.05282 0.07367 0.08100 0.08475 0.09127 0.10179 0.11223 0.11415 0.12151 0.13084 0.13986 0.14657 0.14882 0.15614 0.16124 0.17299 0.17587 0.18748 0.19918 0.20582 0.21074 0.23220 0.23909 0.24936 0.26285 0.27569 0.29438 0.31452 0.32020 0.32632 0.34557 0.35682 0.36145 0.37819 0.38062 0.39276 0.40723 0.41599 0.45420 0.47080 0.49186 0.49930 0.52329 0.53650 0.57388 0.61475 0.64202 0.65376 0.66096 0.69973 0.72077 0.74033 0.76605 0.78239 0.81335 0.83548 0.85418 0.85908 0.87921 0.88860 0.89706 0.90717 0.92845 0.94041 0.94940 0.99387 1.00347 1.00802 1.03530 1.03686 1.05182 1.06355 1.07495 1.08972 1.09495 1.12245 1.13441 1.14921 1.16330 1.19461 1.26229 1.30114 1.32727 1.41838 1.61888 1.66694 1.68343 1.73542 1.81253 1.89229 22.38136 22.49152 22.50703 22.54764 22.58866 22.61749 22.65425 41.46677 41.48289 41.50546 41.51122 41.53035 41.58124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O C C C C C C C H H H H H H H H H H H H H H -0.299598 -0.347112 -0.445630 -0.456454 -0.407979 -0.442385 -0.084523 -0.115282 -0.058309 -0.202542 -0.062884 -0.354353 -0.514405 0.244337 0.245681 0.263236 0.252383 0.218757 0.205760 0.216112 0.358382 0.357918 0.369622 0.240416 0.220376 0.244496 0.353981 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O O O C C C C C C C -0.299598 -0.347112 -0.087248 -0.098536 -0.038357 -0.088403 0.159814 0.130399 0.204927 0.049840 0.155873 0.067518 0.190883 0.00000 2.09932076e+00 -2.62399796e-01 7.18983453e-01 1.01708557e+02 4.25153890e-01 9.58257420e+01 -5.81952149e+00 -5.32601791e-02 8.46597156e+01 -16.0526 -7.4642 0.0008 0.0009 0.0010 10.0813 43.0636 65.3293 98.3354 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.9515 65.2277 98.3331 121.5847 123.6648 167.3224 174.0127 194.1747 244.5838 264.3141 279.7384 290.7125 304.2900 341.6239 364.5217 416.3012 454.9235 470.6667 490.2886 504.3665 543.0061 568.2449 597.8424 688.4720 744.5864 792.8021 838.8180 873.6020 901.5089 936.9897 969.6347 986.6248 1001.0953 1018.9346 1026.9698 1046.7536 1071.7031 1090.1686 1107.6865 1116.5160 1149.4535 1182.1535 1201.1272 1210.1085 1244.0820 1251.5932 1277.5082 1287.0446 1298.7742 1317.5660 1319.7621 1327.5581 1350.0789 1372.3849 1380.2964 1387.8546 1401.0539 1436.7748 1458.0204 1460.9457 1479.3209 2965.3061 2996.1846 2999.1312 3003.5103 3018.0897 3032.2279 3061.8504 3068.8898 3091.5042 3115.8162 3440.0717 3492.2219 3534.2497 3577.6550 3.8069 3.7299 3.5429 7.6474 4.7974 3.8752 1.1154 4.1319 5.2415 1.1303 4.7264 3.7591 3.5773 4.5058 5.0973 3.4498 3.8694 1.4657 2.5843 1.3351 4.6963 2.8879 1.4618 3.9190 4.7178 3.0495 4.2653 3.5603 3.0178 4.5729 3.1208 4.2454 5.1151 3.1370 3.5708 6.4633 3.3537 2.1253 1.8085 1.2538 1.3226 1.1976 1.2847 1.3166 1.5390 1.2170 1.4477 1.4224 1.1816 1.2880 1.2689 1.3319 1.2504 1.2214 1.3526 1.4490 1.2388 1.1375 1.0898 1.0508 1.0524 1.0315 1.0669 1.0851 1.0865 1.0821 1.0880 1.1040 1.0871 1.0992 1.1019 1.0642 1.0642 1.0651 1.0666 0.0041 0.0093 0.0202 0.0666 0.0432 0.0639 0.0199 0.0918 0.1847 0.0465 0.2179 0.1872 0.1952 0.3098 0.3991 0.3523 0.4718 0.1913 0.3660 0.2001 0.8159 0.5494 0.3078 1.0945 1.5411 1.1293 1.7682 1.6009 1.4450 2.3655 1.7288 2.4349 3.0203 1.9189 2.2188 4.1725 2.2694 1.4882 1.3074 0.9209 1.0296 0.9861 1.0920 1.1360 1.4034 1.1233 1.3920 1.3883 1.1743 1.3174 1.3022 1.3831 1.3429 1.3554 1.5184 1.6444 1.4328 1.3835 1.3650 1.3214 1.3569 5.3437 5.6430 5.7505 5.7747 5.8072 5.8937 6.0980 6.0323 6.1897 6.3029 7.4204 7.6470 7.8385 8.0438 4.4084 3.8212 6.2677 6.9263 1.8180 0.1329 1.2853 3.4797 11.3346 171.2263 7.9793 4.2552 7.0213 13.8313 1.7224 20.8569 10.2227 94.8150 19.5881 129.9431 8.9471 9.9969 254.5215 11.5127 33.9912 18.5598 32.4634 19.3527 38.4553 115.0337 44.6139 117.1872 36.8140 32.9466 41.7557 251.0050 23.2568 12.7673 14.3472 0.4995 2.3425 17.0097 33.1978 31.1667 12.9760 5.8725 10.0383 4.8788 10.8628 16.8929 16.4320 6.5746 1.7314 21.8248 17.0285 27.0261 58.3555 7.8818 6.2110 14.3452 15.3684 60.6359 33.5685 26.3498 60.3914 28.6910 27.3675 32.8636 18.4701 30.8611 19.0007 66.2098 17.1714 8.9468 9.7357 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.02 -0.14 0.10 -0.06 -0.07 0.06 0.22 0.08 0.04 0.03 0.00 -0.03 0.02 0.03 0.00 -0.14 -0.02 0.05 -0.01 -0.04 -0.02 0.08 -0.02 -0.02 0.00 0.04 0.04 0.01 0.02 0.00 0.04 0.01 0.00 -0.06 0.07 -0.21 -0.13 0.02 0.09 -0.07 -0.04 -0.15 0.11 -0.07 -0.02 -0.02 0.05 0.06 -0.01 0.04 0.00 0.07 0.06 0.01 -0.03 -0.04 -0.02 -0.07 0.05 0.18 0.24 0.09 0.04 0.04 -0.07 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