Gaussian 09 GINC-KIMIK2069 CBGUSER 000205674 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 212.11799999999988 0 1 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.4,13.1,14.1/rA:26OOO1O1N4NCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;;s5;s5;s8;s1s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-975.inp" -scrdir="/scratch/" chk=000205674.chk nprocshared=4 mem=3GB #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 000205674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 14 14 15 15 16 10 11 5 21 10 13 7 8 10 13 25 26 13 17 18 9 19 11 12 14 15 20 16 22 16 23 24 1.34 1.4262 1.4837 1.0135 1.2008 1.2163 1.5175 1.3958 1.5501 1.3891 1.0118 1.0037 1.5277 1.1243 1.1159 1.4215 1.0809 1.4085 1.4155 1.3954 1.39 1.0877 1.3929 1.0879 1.4082 1.0903 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 5 2 2 2 7 7 8 13 13 25 5 5 5 13 13 17 5 5 9 8 8 11 1 1 3 1 1 9 9 9 15 4 4 6 11 11 16 12 12 16 14 14 15 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 21 7 8 10 8 10 10 25 26 26 13 17 18 17 18 18 9 19 19 11 12 12 3 5 5 9 14 14 15 20 20 6 7 7 16 22 22 16 23 23 15 24 24 120.7024 107.5919 104.1371 113.5146 98.1389 114.3858 110.601 114.4718 119.2298 124.2104 116.3643 111.6066 108.3343 108.6166 109.3964 111.507 107.2334 119.3722 119.9037 120.1275 119.2287 124.6292 116.1416 122.4293 118.0977 119.4548 120.4945 114.4946 124.9324 120.1878 119.0905 120.7191 120.9324 124.484 114.5835 117.0384 120.6391 122.3205 121.4506 119.5636 118.9848 120.2096 119.959 119.8312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 21 21 21 2 2 2 8 8 8 10 10 10 2 2 7 7 10 10 2 2 7 7 8 8 25 25 26 26 5 5 17 17 18 18 5 5 19 19 8 8 12 12 8 8 11 11 1 1 9 9 9 9 20 20 11 11 22 22 12 12 23 23 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 11 11 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 3 5 9 14 7 8 10 13 17 18 13 17 18 13 17 18 9 19 9 19 9 19 1 3 1 3 1 3 4 7 4 7 4 6 4 6 4 6 11 12 11 12 1 14 1 14 15 20 15 20 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 -168.0533 10.3823 6.9794 -176.0867 91.379 -33.6454 -154.8827 -57.7661 62.7346 178.9004 66.7004 -172.7989 -56.6331 -162.2818 -41.7811 74.3847 -80.6896 90.4668 159.9895 -28.854 30.8822 -157.9613 91.3618 -90.1546 -160.136 18.3476 -29.1631 149.3205 2.3179 -177.8342 177.0442 -3.1079 6.9272 -172.9146 -112.9497 67.2085 128.6039 -51.2379 -14.8134 165.4609 174.0502 -5.6754 -5.5866 177.8171 174.1619 -2.4344 -178.7652 0.6552 1.5015 -179.0781 -175.1406 4.3481 1.6366 -178.8747 0.069 179.7048 -179.3418 0.294 0.1124 179.9469 -179.367 0.4675 -0.9269 179.2384 179.4352 -0.3995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6208 LenP2D= 21088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 6.79D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 38 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00402 0.00457 0.00792 0.01257 0.01404 0.01676 0.01832 0.01950 0.01954 0.02005 0.02043 0.02067 0.02089 0.02119 0.02148 0.02169 0.02489 0.03154 0.04020 0.04506 0.05475 0.06001 0.08387 0.09629 0.11780 0.12903 0.14450 0.14757 0.15878 0.15986 0.15999 0.16000 0.16038 0.16655 0.17359 0.18074 0.20652 0.21919 0.21991 0.23015 0.23614 0.24138 0.24553 0.25022 0.28180 0.30876 0.31221 0.31710 0.32533 0.34773 0.34972 0.35072 0.35149 0.35736 0.36039 0.39020 0.40184 0.40702 0.42418 0.43986 0.44853 0.45322 0.45760 0.46055 0.46212 0.47512 0.47986 0.48501 0.49848 0.85931 1.00582 1.65191 RFO step: Lambda=-8.84769357D-07. 1 2 0.00099421 0.00000080 0.00000131 0.00000121 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 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 3.08341 2.59258 4.66866 1.87774 2.37718 2.39356 2.77656 2.50363 3.14587 2.58654 1.92767 1.94910 2.94787 2.08614 2.08128 2.71982 2.07627 2.72789 2.70065 2.68500 2.64520 2.07253 2.65460 2.06682 2.69575 2.06731 2.07023 2.05579 1.59701 2.05958 1.84066 0.59906 2.17152 1.97965 2.12839 2.07348 2.08538 2.09638 1.96549 1.85709 1.92019 1.91594 1.87279 1.93323 2.11420 2.07591 2.09177 2.06615 2.12164 2.08769 1.98822 1.74850 1.96436 2.12364 2.07565 2.08227 2.10187 2.07755 2.10377 2.19153 2.09911 1.99234 2.09132 2.06582 2.12598 2.08609 2.10206 2.09496 2.11645 2.08131 2.08542 -2.91093 -0.80975 0.49919 -2.70403 2.52497 0.00773 -2.16778 -0.60999 1.48983 -2.69825 1.77977 -2.40360 -0.30849 -1.27162 0.82821 2.92331 -0.81896 2.37766 2.99860 -0.08797 -0.24057 2.95605 1.91092 -2.25396 -2.52501 -0.40670 0.70427 2.82258 0.08071 -3.08248 2.97088 -0.19230 -1.75630 1.40564 2.46129 -0.65996 0.35922 -2.76203 -0.23558 3.03965 2.85049 -0.15746 0.09928 -2.98045 3.10991 0.03017 3.00602 -0.13309 -0.00032 -3.13943 -3.11877 0.03404 -0.03732 3.11549 -0.02216 3.13217 3.11691 -0.01194 0.01509 -3.12512 -3.13812 0.00485 0.01506 -3.12791 -3.13921 0.00100 -0.00029 0.00009 0.00031 -0.00002 0.00022 0.00018 -0.00005 -0.00005 0.00010 -0.00009 0.00002 0.00003 0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00010 0.00002 -0.00001 0.00004 0.00000 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00011 -0.00007 -0.00006 0.00025 0.00005 -0.00006 0.00001 -0.00001 -0.00006 0.00006 0.00004 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00003 0.00003 -0.00002 -0.00002 0.00003 0.00003 -0.00007 -0.00001 -0.00003 0.00004 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00009 0.00003 0.00003 0.00002 -0.00007 0.00001 0.00006 0.00015 0.00015 0.00014 0.00001 0.00000 0.00000 -0.00011 -0.00011 -0.00012 -0.00016 -0.00016 -0.00002 -0.00002 0.00011 0.00011 0.00008 0.00009 0.00004 0.00005 -0.00008 -0.00007 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00082 0.00009 0.00052 0.00005 0.00012 0.00004 0.00004 0.00013 0.00025 0.00005 -0.00002 0.00014 0.00010 0.00011 -0.00006 0.00003 -0.00003 -0.00004 -0.00004 -0.00006 0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00019 -0.00034 0.00029 0.00011 0.00001 -0.00025 0.00045 -0.00016 -0.00015 0.00011 0.00027 0.00029 -0.00007 0.00010 -0.00066 0.00030 0.00003 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00003 0.00029 0.00021 -0.00041 0.00003 -0.00007 0.00006 0.00000 0.00003 -0.00002 0.00001 0.00013 -0.00014 -0.00001 -0.00003 0.00005 0.00001 -0.00004 0.00003 -0.00003 0.00000 0.00003 0.00058 0.00036 -0.00055 -0.00026 -0.00075 -0.00085 -0.00035 -0.00019 -0.00087 -0.00083 0.00013 -0.00056 -0.00051 -0.00035 -0.00103 -0.00099 -0.00025 0.00007 -0.00061 -0.00030 -0.00007 0.00024 0.00048 0.00076 0.00038 0.00066 -0.00008 0.00020 -0.00046 -0.00005 0.00070 0.00110 -0.00109 -0.00147 -0.00075 -0.00113 -0.00059 -0.00097 0.00008 0.00020 -0.00023 -0.00012 0.00038 0.00009 0.00027 -0.00002 -0.00015 -0.00012 -0.00004 0.00000 -0.00026 -0.00026 0.00002 0.00002 0.00008 -0.00002 0.00005 -0.00005 0.00003 -0.00009 0.00003 -0.00009 -0.00008 0.00004 0.00002 0.00013 -0.00142 0.00023 0.00046 0.00000 0.00018 0.00006 -0.00023 -0.00020 0.00118 -0.00015 0.00001 0.00004 -0.00001 -0.00002 0.00000 0.00010 0.00001 -0.00018 0.00000 -0.00006 0.00004 -0.00001 0.00005 -0.00001 -0.00008 0.00001 0.00000 0.00002 -0.00047 -0.00001 0.00023 0.00016 0.00016 -0.00001 -0.00009 -0.00005 -0.00025 0.00018 0.00012 -0.00005 -0.00007 0.00005 -0.00010 0.00004 -0.00014 0.00014 0.00001 0.00018 -0.00006 -0.00009 0.00017 0.00033 -0.00024 0.00013 -0.00027 0.00010 0.00005 0.00000 -0.00005 0.00005 -0.00004 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00006 0.00001 0.00004 0.00034 0.00034 0.00033 -0.00026 -0.00016 -0.00072 -0.00008 0.00037 0.00047 0.00045 0.00104 0.00114 0.00113 0.00019 0.00029 0.00028 0.00006 -0.00019 -0.00047 -0.00072 0.00046 0.00021 0.00024 0.00053 0.00024 0.00053 -0.00060 -0.00031 0.00045 -0.00001 -0.00010 -0.00055 -0.00043 -0.00001 -0.00048 -0.00005 -0.00051 -0.00008 0.00042 0.00019 0.00068 0.00044 -0.00059 0.00001 -0.00036 0.00024 0.00017 0.00023 -0.00008 -0.00003 0.00041 0.00044 -0.00016 -0.00013 -0.00016 0.00006 -0.00021 0.00000 -0.00009 0.00013 -0.00011 0.00010 0.00024 0.00003 0.00003 -0.00018 -0.00224 0.00032 0.00098 0.00005 0.00030 0.00010 -0.00019 -0.00007 0.00143 -0.00010 0.00000 0.00017 0.00009 0.00009 -0.00006 0.00014 -0.00002 -0.00022 -0.00005 -0.00012 0.00008 0.00000 0.00007 0.00000 -0.00008 0.00001 -0.00001 0.00021 -0.00081 0.00028 0.00034 0.00017 -0.00008 0.00044 -0.00025 -0.00019 -0.00014 0.00046 0.00041 -0.00012 0.00003 -0.00061 0.00021 0.00007 -0.00016 0.00011 0.00004 0.00018 -0.00005 -0.00012 0.00047 0.00054 -0.00065 0.00017 -0.00034 0.00016 0.00005 0.00003 -0.00008 0.00007 0.00010 -0.00016 -0.00002 -0.00004 0.00006 0.00000 -0.00007 0.00007 -0.00008 0.00001 0.00008 0.00092 0.00070 -0.00022 -0.00052 -0.00091 -0.00157 -0.00044 0.00018 -0.00041 -0.00037 0.00117 0.00058 0.00061 -0.00016 -0.00074 -0.00071 -0.00019 -0.00013 -0.00108 -0.00102 0.00038 0.00045 0.00072 0.00129 0.00061 0.00118 -0.00068 -0.00011 -0.00001 -0.00006 0.00060 0.00055 -0.00153 -0.00148 -0.00124 -0.00119 -0.00110 -0.00105 0.00050 0.00038 0.00044 0.00032 -0.00021 0.00010 -0.00009 0.00023 0.00002 0.00011 -0.00012 -0.00003 0.00015 0.00017 -0.00014 -0.00012 -0.00007 0.00004 -0.00016 -0.00005 -0.00006 0.00004 -0.00008 0.00001 0.00016 0.00007 0.00005 -0.00005 3.08117 2.59290 4.66964 1.87780 2.37748 2.39366 2.77637 2.50356 3.14730 2.58645 1.92767 1.94927 2.94797 2.08623 2.08121 2.71995 2.07626 2.72766 2.70060 2.68488 2.64529 2.07253 2.65467 2.06683 2.69567 2.06731 2.07022 2.05601 1.59620 2.05986 1.84100 0.59923 2.17143 1.98009 2.12814 2.07328 2.08524 2.09683 1.96590 1.85697 1.92022 1.91534 1.87299 1.93330 2.11404 2.07602 2.09182 2.06633 2.12159 2.08757 1.98869 1.74904 1.96371 2.12381 2.07531 2.08243 2.10192 2.07758 2.10369 2.19160 2.09921 1.99218 2.09130 2.06579 2.12604 2.08609 2.10199 2.09503 2.11637 2.08132 2.08550 -2.91001 -0.80905 0.49897 -2.70455 2.52406 0.00616 -2.16822 -0.60981 1.48943 -2.69863 1.78093 -2.40301 -0.30788 -1.27177 0.82746 2.92260 -0.81915 2.37753 2.99751 -0.08899 -0.24018 2.95650 1.91163 -2.25267 -2.52440 -0.40552 0.70359 2.82247 0.08070 -3.08254 2.97149 -0.19175 -1.75783 1.40416 2.46005 -0.66115 0.35812 -2.76308 -0.23508 3.04003 2.85094 -0.15714 0.09907 -2.98035 3.10982 0.03040 3.00604 -0.13297 -0.00044 -3.13946 -3.11862 0.03421 -0.03746 3.11537 -0.02223 3.13221 3.11675 -0.01199 0.01503 -3.12509 -3.13820 0.00486 0.01523 -3.12785 -3.13917 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000309 0.000069 0.005022 0.000994 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.338755e-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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 12 12 14 14 15 15 16 10 11 5 21 10 13 7 8 10 13 25 26 13 17 18 9 19 11 12 14 15 20 16 22 16 23 24 1.6317 1.3719 2.4705 0.9937 1.258 1.2666 1.4693 1.3249 1.6647 1.3687 1.0201 1.0314 1.5599 1.1039 1.1014 1.4393 1.0987 1.4435 1.4291 1.4208 1.3998 1.0967 1.4048 1.0937 1.4265 1.094 1.0955 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 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 10 5 2 2 2 7 7 8 13 13 25 5 5 5 13 13 17 5 5 9 8 8 11 1 1 3 1 1 9 9 9 15 4 4 6 11 11 16 12 12 16 14 14 15 1 2 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 21 7 8 10 8 10 10 25 26 26 13 17 18 17 18 18 9 19 19 11 12 12 3 5 5 9 14 14 15 20 20 6 7 7 16 22 22 16 23 23 15 24 24 117.7883 91.5018 118.0051 105.4618 34.3238 124.4187 113.4255 121.9477 118.8015 119.4833 120.1135 112.6143 106.4034 110.0186 109.7755 107.3029 110.7658 121.1345 118.9407 119.8498 118.3819 121.561 119.6156 113.9168 100.1817 112.5496 121.6757 118.926 119.3053 120.4282 119.0347 120.537 125.5657 120.2701 114.1527 119.8239 118.363 121.8099 119.5241 120.4394 120.0325 121.2637 119.2503 119.4859 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 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 11 11 10 10 21 21 21 2 2 2 8 8 8 10 10 10 2 2 7 7 10 10 2 2 7 7 8 8 25 25 26 26 5 5 17 17 18 18 5 5 19 19 8 8 12 12 8 8 11 11 1 1 9 9 9 9 20 20 11 11 22 22 12 12 23 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 10 10 11 11 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 3 5 9 14 7 8 10 13 17 18 13 17 18 13 17 18 9 19 9 19 9 19 1 3 1 3 1 3 4 7 4 7 4 6 4 6 4 6 11 12 11 12 1 14 1 14 15 20 15 20 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 -166.7843 -46.3954 28.6017 -154.9293 144.6704 0.4428 -124.2049 -34.9499 85.3611 -154.5985 101.9732 -137.7159 -17.6754 -72.8583 47.4527 167.4931 -46.923 136.2298 171.8069 -5.0403 -13.7835 169.3693 109.4875 -129.1421 -144.6727 -23.3023 40.3517 161.7221 4.6244 -176.6129 170.2192 -11.0182 -100.6284 80.537 141.0215 -37.8131 20.5819 -158.2527 -13.4976 174.1592 163.3213 -9.0219 5.6885 -170.7674 178.1848 1.7289 172.2323 -7.6254 -0.0184 -179.8761 -178.6926 1.9502 -2.1385 178.5043 -1.2695 179.4602 178.586 -0.6843 0.8646 -179.0564 -179.801 0.278 0.863 -179.2162 -179.8637 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.11799999999988 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.4,13.1,14.1/rA:26OOO1O1N4NCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2;;s5;s5;s8;s1s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.058630 0.000000 2.227856 2.963796 0.000000 5.228073 2.662900 4.817992 0.000000 2.480954 1.483660 2.382291 2.808645 0.000000 6.163609 4.124601 5.040663 2.268440 3.771152 0.000000 3.734350 2.367207 2.728458 2.432547 1.517450 2.455386 0.000000 2.828947 2.408714 3.519031 3.049806 1.395775 4.276362 2.449452 0.000000 2.461052 3.170021 4.007017 4.328179 2.432113 5.697660 3.749383 1.421501 0.000000 1.340030 2.292438 1.200786 4.293007 1.550109 4.966876 2.522059 2.478618 2.829497 0.000000 1.426218 3.396454 3.509817 5.239756 2.811629 6.493073 4.236307 2.441287 1.408506 2.404452 0.000000 3.718430 4.354685 5.413682 5.108781 3.748254 6.614351 4.957667 2.512159 1.415454 4.239552 2.396704 0.000000 4.983405 2.805807 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-1.36666 -0.70778 0.83665 -0.73693 -0.37410 0.24999 0.65782 -0.74119 -0.29941 -1.47701 -0.60809 0.05983 0.07156 0.22620 0.11367 0.18753 -0.05869 0.06264 -0.14123 0.10970 0.01114 -0.05919 -0.06518 -0.04173 -0.01656 -0.16145 -0.13075 0.65662 0.07206 -0.00699 -0.05825 -0.12686 -0.19068 -0.15659 0.05040 -0.00953 0.03477 -0.01729 0.00397 -0.01276 -0.00129 0.00174 0.00352 -0.00176 -0.00307 -0.01068 -0.01988 0.00686 -0.00907 -0.00464 0.00721 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13231 0.85929 0.95482 0.87230 1.02872 1.18969 1.23776 0.14334 0.35478 0.41150 1.13255 0.85915 0.96053 0.92728 1.34872 1.13843 0.89406 0.53179 0.40699 0.21453 1.13245 0.85919 0.97613 0.83506 1.22824 1.12499 1.05747 0.33911 0.28956 0.32110 1.13242 0.85927 0.96897 0.83940 1.24411 1.11559 1.05960 0.42494 0.36699 0.21607 1.15955 0.83062 0.84685 0.78228 1.00897 1.02982 0.92372 0.19207 0.17789 0.22289 1.15911 0.83129 0.82495 0.73057 1.01168 1.11251 1.02743 0.26078 0.41827 0.25256 1.17432 0.81407 0.73814 0.64903 0.77482 0.96189 0.90100 0.09000 0.18290 0.13970 1.17403 0.81432 0.72021 0.46104 0.85952 0.82801 0.99863 0.03571 0.16436 0.35825 1.17428 0.81390 0.75702 0.37351 0.92748 0.91247 0.80502 -0.09075 -0.27059 0.18207 1.17439 0.81410 0.79400 0.14931 0.82928 0.82653 0.84017 0.10563 0.12555 0.11596 1.17433 0.81384 0.76413 0.35733 0.88347 0.80914 0.87900 -0.01083 0.00746 0.18706 1.17430 0.81408 0.74785 0.53720 0.91867 0.92166 0.80216 0.09010 0.16951 0.24288 1.17451 0.81415 0.79360 0.20457 0.84272 0.80120 0.85455 0.07258 0.13106 0.06183 1.17432 0.81407 0.75187 0.52997 0.90581 0.94884 0.78829 0.07226 0.15792 0.22601 1.17438 0.81414 0.75445 0.51345 0.92337 0.92482 0.77266 0.05045 0.07401 0.23784 1.17434 0.81421 0.75036 0.50785 0.93262 0.90249 0.79922 0.15486 -0.03706 0.24287 0.49136 0.19294 0.50081 0.23552 0.51342 0.20198 0.51892 0.24428 0.45848 0.15387 0.51378 0.22586 0.51894 0.25598 0.51902 0.24733 0.48934 0.16470 0.49910 0.17723 -3.9750 3.5878 2.1196 5.7590 -65.6875 -97.9199 -94.3972 -7.6806 -13.3793 4.6303 20.3140 -11.9184 -8.3956 -7.6806 -13.3793 4.6303 -126.3706 8.6642 -26.6213 -0.6092 23.9955 27.4321 -29.6856 -1.2913 -21.2000 -16.7631 -2714.0358 -951.7639 -364.9171 -138.7956 -89.7097 56.7369 133.9283 136.2002 127.7678 -657.0088 -643.7059 -256.1160 58.8835 33.5152 16.8192 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 0 212.11799999999988 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,15.1/rA:26OOO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s8;s1s2s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453585 0.000000 2.430856 2.311930 0.000000 5.719568 4.339774 4.552260 0.000000 2.528632 2.470547 2.441288 3.349627 0.000000 4.812117 3.264472 2.903344 2.344034 3.170411 0.000000 3.790453 3.416331 2.783888 2.455551 1.469293 2.460523 0.000000 2.852364 3.099045 3.633999 3.912414 1.324864 4.301376 2.472787 0.000000 2.458839 3.258949 4.142062 5.227977 2.408029 5.374617 3.788139 1.439266 0.000000 1.631673 1.442814 1.257951 4.322368 1.664725 3.188443 2.622013 2.619288 2.972350 0.000000 1.371934 2.989614 3.639830 5.998232 2.827855 5.572637 4.268561 2.475978 1.443535 2.575230 0.000000 3.747609 4.470762 5.568087 6.119088 3.710324 6.609127 4.975820 2.503407 1.429121 4.380566 2.482972 0.000000 4.734358 3.479943 3.320843 1.266618 2.520901 1.368739 1.559948 3.444152 4.717891 3.250912 5.233457 5.832226 0.000000 2.405551 4.094431 4.822459 7.382728 4.247005 6.927374 5.682546 3.769063 2.471923 3.851469 1.420842 2.845475 6.642261 0.000000 4.223240 5.244239 6.383524 7.457807 4.862745 7.758587 6.215263 3.775460 2.455212 5.212135 2.851819 1.399782 7.100268 2.467451 0.000000 3.687619 5.080170 6.060775 8.002425 5.066315 7.887815 6.500570 4.258153 2.826697 4.987399 2.444877 2.441805 7.439138 1.404754 1.426531 0.000000 3.803460 3.762411 2.379136 3.264578 2.072100 2.608933 1.103936 3.229381 4.380117 2.689736 4.560575 5.665376 2.194857 5.927502 6.799887 6.898856 0.000000 4.509208 4.352581 3.822072 2.555245 2.116541 3.331015 1.101364 2.616316 4.024222 3.575096 4.758959 5.002444 2.160654 6.132006 6.311706 6.781211 1.814888 0.000000 3.933429 4.028272 4.527120 3.721030 2.090750 4.686465 2.700361 1.098716 2.202913 3.617057 3.461358 2.752151 3.577655 4.641307 4.132090 4.895774 3.599562 2.402883 0.000000 4.635626 5.053010 6.180780 5.923300 4.043528 6.799478 5.103069 2.731685 2.183261 5.011718 3.472114 1.096737 5.859000 3.942071 2.173078 3.442840 5.922761 4.934069 2.536981 0.000000 2.510864 0.993658 3.146296 4.690009 2.686938 4.042263 3.863396 2.863883 2.702279 2.043149 2.564657 3.729120 4.016694 3.548315 4.432295 4.350438 4.374683 4.644334 3.771857 4.329529 0.000000 2.615139 4.444952 4.942642 8.074476 4.884756 7.332512 6.270349 4.634228 3.455353 4.165734 2.165982 3.939060 7.220317 1.093715 3.467635 2.188430 6.356438 6.823288 5.578747 5.035556 4.043692 0.000000 5.316975 6.240837 7.460215 8.224989 5.835978 8.706636 7.135579 4.667002 3.450100 6.276397 3.945649 2.169742 7.981860 3.452537 1.093972 2.189494 7.774976 7.136366 4.845412 2.511289 5.382698 4.367329 0.000000 4.565485 6.001655 6.974909 9.086811 6.137965 8.914120 7.574934 5.352802 3.922207 5.950802 3.434262 3.430419 8.513207 2.162735 2.184856 1.095519 7.931994 7.862986 5.971942 4.344821 5.267949 2.516695 2.513288 0.000000 5.634862 3.783978 3.741610 2.601634 4.071095 1.020079 3.407007 5.109944 6.141753 4.005445 6.360598 7.312151 2.063817 7.678327 8.453375 8.607032 3.612341 4.185480 5.442942 7.455249 4.528953 8.073951 9.369264 9.617875 0.000000 4.177116 2.855480 2.019636 3.243328 3.023844 1.031418 2.578139 4.279002 5.189375 2.585119 5.126912 6.525644 2.080121 6.428900 7.565322 7.514456 2.412475 3.611152 4.868033 6.875778 3.766272 6.706167 8.573612 8.499757 1.777672 0.000000 1.1847748 0.3395746 0.2888018 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6215 LenP2D= 21140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -795.900504336413 -795.196904465249 0.703599871164 -795.955889276308 -0.758984811059 -796.350554096398 -0.394664820090 -796.360578470237 -0.010024373840 -796.368242816516 -0.007664346279 -796.369338087305 -0.001095270788 -796.369475192304 -0.000137105000 -796.369507842131 -0.000032649827 -796.369511185953 -0.000003343822 -796.369517003415 -0.000005817462 -796.369516181777 0.000000821638 -796.369517336411 -0.000001154634 -796.369517325181 0.000000011230 -796.369517357665 -0.000000032484 -796.369517361705 -0.000000004040 -796.369517361923 -0.000000000218 -796.369517361946 -0.000000000023 -796.369517361933 0.000000000013 -796.369517362 19 7.937043685650e+02 -4.088521100515e+03 1.385599479603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56387050e+00 1.41155461e+00 8.33924815e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006053778 0.013138258 -0.007845405 -0.018382505 -0.038223774 -0.074007840 -0.041367573 -0.041542731 0.033832181 0.016569958 0.025591667 -0.064222495 0.006891582 0.024636023 0.039334242 0.005905107 -0.003714411 -0.000881468 -0.007605320 -0.012877157 0.020166570 0.017743223 0.019602434 0.015754070 -0.011537800 -0.006689525 0.002157787 0.013431068 0.023974612 -0.012703806 0.014345538 -0.014191546 -0.002324150 -0.001300956 0.006477583 -0.000638980 -0.022784863 -0.010494411 0.051668700 -0.004252055 -0.001254261 0.000888480 0.007310600 0.007595325 -0.002212404 0.014537199 0.000122492 -0.003655694 0.009665543 0.009039204 -0.003558267 0.000369175 -0.001900391 -0.007626447 -0.008229049 0.001770946 -0.000547084 -0.001876327 0.004961551 -0.001025304 -0.000301730 -0.002518048 0.011496576 0.000229301 -0.003601902 0.001173875 0.002014210 0.003040212 -0.000971282 0.004836202 -0.000879651 -0.000823683 -0.001640503 0.004545819 -0.007365582 -0.000623800 -0.006608319 0.013937410 0.074007840 0.018634560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -796.483578990148 -796.483616759093 -0.000037768945 -796.483612500838 0.000004258255 -796.483617474323 -0.000004973486 -796.483617508378 -0.000000034054 -796.483617573640 -0.000000065262 -796.483617575129 -0.000000001490 -796.483617575236 -0.000000000107 -796.483617575256 -0.000000000020 -796.483617575280 -0.000000000024 -796.483617575 10 7.928639835902e+02 -4.066147166663e+03 1.374990824120e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800947 -18.787894 -18.745230 -18.732301 -14.091159 -14.019974 -10.082582 -10.016235 -10.004012 -9.999672 -9.965390 -9.957094 -9.948036 -9.944498 -9.935241 -9.933651 -1.013908 -0.956195 -0.952663 -0.922622 -0.912146 -0.832713 -0.808832 -0.745969 -0.704022 -0.690665 -0.620244 -0.603676 -0.582361 -0.554174 -0.534693 -0.522231 -0.503922 -0.493533 -0.483345 -0.450919 -0.450399 -0.435330 -0.430976 -0.408177 -0.406795 -0.384749 -0.369907 -0.369440 -0.360576 -0.354312 -0.348480 -0.339724 -0.332022 -0.305088 -0.299506 -0.266124 -0.259878 -0.241970 -0.235531 -0.229680 -0.226977 -0.211302 -0.131689 -0.064674 -0.043983 -0.036270 0.016529 0.041890 0.049126 0.068814 0.074139 0.081469 0.085249 0.106795 0.107694 0.113069 0.118274 0.130559 0.142169 0.147460 0.153530 0.168124 0.182163 0.184689 0.195132 0.202055 0.212219 0.234037 0.241462 0.247812 0.265416 0.267130 0.278020 0.288623 0.298851 0.318579 0.322643 0.323387 0.328578 0.338104 0.342707 0.350635 0.356797 0.363279 0.374426 0.377573 0.379398 0.393018 0.405450 0.416285 0.418207 0.432965 0.440923 0.453642 0.483704 0.485084 0.486397 0.495861 0.504989 0.517452 0.562989 0.573648 0.579171 0.587046 0.606835 0.611353 0.629236 0.663235 0.667365 0.688464 0.693728 0.734873 0.780655 0.790575 0.805981 0.815637 0.851020 0.858568 0.868146 0.880806 0.887642 0.904808 0.917540 0.923946 0.957857 0.966742 0.976332 0.993690 1.000857 1.023928 1.048397 1.074234 1.080182 1.112723 1.124466 1.131305 1.166503 1.175230 1.193749 1.258371 1.274368 1.331514 1.431124 1.501181 1.640544 1.647998 1.750562 1.883290 22.243339 22.394991 22.436642 22.483058 22.539465 22.545928 22.566456 22.629339 22.651832 22.736702 31.438258 31.472076 41.490693 41.533505 41.576876 41.608032 29.115417 29.116252 29.117836 29.116597 22.044714 22.045441 15.964871 15.958867 15.953979 15.955002 15.955922 15.953137 15.954972 15.956170 15.955732 15.954214 2.302966 2.489607 2.625629 2.684661 2.151865 2.136524 1.591833 1.621469 1.713199 1.714955 1.682498 1.723328 1.568531 1.734773 1.801066 1.432777 1.479003 1.471560 1.416852 1.304972 1.498431 1.463778 1.439614 1.359113 1.366716 1.379244 2.182697 1.830519 1.819245 1.644461 1.591187 1.693554 1.739578 1.879661 2.125866 1.770424 1.992317 2.271562 2.230164 2.231284 1.867770 2.287616 1.770665 1.524038 1.852741 1.980851 2.978700 1.650607 1.896920 1.449934 1.965396 1.422136 1.943357 1.459419 1.447046 1.205181 1.385999 1.354607 1.533365 1.766003 2.228991 1.707426 2.677776 1.589901 1.427608 1.202768 1.404736 1.663839 1.409745 1.360166 1.407385 1.627335 1.942216 1.319552 1.612917 1.920670 1.600065 1.702367 2.181629 1.884323 1.795713 1.577799 1.863440 2.142259 1.956853 1.686195 1.978208 1.998055 2.324904 1.915968 2.162876 2.066492 1.864574 1.991861 2.372102 2.307460 2.986134 2.116727 2.517514 2.303370 2.275826 2.206742 2.196123 3.109994 2.525223 1.950323 2.170178 2.304659 2.649686 2.805929 2.428270 2.565181 2.601347 2.629242 2.745556 2.722059 2.859736 2.877488 2.871298 3.035945 2.699562 2.717273 2.941502 2.946361 2.957439 2.892693 2.817302 3.006233 2.811952 2.913866 2.817176 2.892841 2.745480 2.760908 2.839771 2.833281 2.888621 2.740287 2.899230 2.742760 2.966802 3.277303 2.878245 3.967629 5.191551 5.131450 5.267852 5.246211 57.409184 57.406895 57.393849 57.408451 57.403185 57.400651 57.393616 57.395323 57.396288 57.380647 80.074709 80.071479 105.846144 105.846277 105.841756 105.845161 7.928639835902D+02 PT6985.600S 2017-11-15T18:14:22.000+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 O O O O N N C C C C C C C C C C H H H H H H H H H H -0.184508 -0.414038 -0.163292 -0.227360 -0.174667 -0.629154 -0.425871 -0.414079 0.415585 0.225081 0.135069 -0.418411 0.249226 -0.369366 -0.239589 -0.241755 0.315700 0.263665 0.284599 0.236801 0.387650 0.260361 0.225072 0.233649 0.345966 0.323668 0.00000 -14.01997 -10.08258 -10.01623 -10.00401 -9.99967 -9.96539 -9.95709 -9.94804 -9.94450 -9.93524 -9.93365 -1.01391 -0.95619 -0.95266 -0.92262 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13251 0.85911 0.96006 0.91386 0.99506 1.16843 1.21434 0.18797 0.35973 0.43947 1.13239 0.85934 0.95124 0.90100 1.16312 1.26226 1.01100 0.39653 0.47258 0.24565 1.13244 0.85925 0.96188 0.86835 1.09600 1.12324 1.19115 0.31037 0.33770 0.40339 1.13253 0.85919 0.97577 0.85021 1.18355 1.05943 1.12944 0.41352 0.24849 0.40027 1.15947 0.83068 0.84950 0.71340 0.97878 1.01831 0.99968 0.08692 0.14580 0.28680 1.15915 0.83127 0.83093 0.72949 1.05045 0.99720 1.09042 0.31341 0.18990 0.38185 1.17428 0.81417 0.73804 0.69669 0.79794 0.98413 0.87942 0.05941 0.24557 0.13490 1.17443 0.81401 0.77465 0.48329 0.87590 0.92982 0.77072 0.05800 0.14450 0.17257 1.17424 0.81400 0.74696 0.40063 0.89434 0.90476 0.84782 -0.01855 -0.22263 0.20533 1.17473 0.81403 0.77158 0.38249 0.78000 0.78326 0.78352 0.14802 0.13260 0.08552 1.17445 0.81384 0.77517 0.33302 0.87467 0.87568 0.78102 -0.00457 0.05173 0.17421 1.17441 0.81403 0.75520 0.56094 0.90154 0.93789 0.76284 0.06917 0.15531 0.21653 1.17458 0.81422 0.79306 0.22067 0.82644 0.85254 0.79091 0.12677 0.01544 0.15089 1.17436 0.81408 0.75236 0.54831 0.88819 0.95437 0.78244 0.05053 0.16328 0.22001 1.17438 0.81418 0.75213 0.53567 0.91409 0.91642 0.78639 0.09641 0.02950 0.22840 1.17446 0.81412 0.76172 0.53012 0.92635 0.91693 0.74371 0.13358 -0.03831 0.22152 0.50071 0.20724 0.50850 0.24998 0.51023 0.21730 0.51356 0.24703 0.48244 0.15495 0.50910 0.22154 0.51420 0.24537 0.51413 0.24537 0.48924 0.17940 0.46768 0.14944 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C H H H H H H H H H H -0.230536 -0.395105 -0.283790 -0.252392 -0.069332 -0.574067 -0.524544 -0.197888 0.253104 0.144244 0.150783 -0.347856 0.234483 -0.347919 -0.247568 -0.184212 0.292055 0.241530 0.272467 0.239410 0.362608 0.269363 0.240423 0.240501 0.331365 0.382874 0.00000 1.91520215e+00 1.16382732e+00 -1.17472806e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8680 2.9582 -0.2986 5.7041 -83.3895 -102.6702 -90.3937 8.7229 -3.8127 3.9757 8.7616 -10.5191 1.7574 8.7229 -3.8127 3.9757 68.0863 -46.7804 -29.7169 69.1667 -64.0718 -44.8822 -4.6846 -9.5301 -16.2986 -0.7175 -3166.1044 -989.4425 -374.2624 266.8358 262.4092 167.9962 -35.4553 254.1730 -39.9099 -855.7749 -661.3898 -227.4652 -29.2830 89.5393 5.0924 0 -796.4836176 6.588E-9 1.199E-4 6.514063,-7.8206695,1.3066065,6.4852893,-2.8346538,2.955822 C01 [X(C10H10N2O4)] 1.9152022 1.1638273 -0.1174728 @ -0.000326431 0.000006719 -0.000024791 -0.000135702 0.000096725 -0.000339599 -0.000186522 -0.000072102 0.000126472 -0.000029979 0.000180347 -0.000025288 -0.000117199 0.000204867 0.000113237 -0.000013663 0.000050622 0.000026679 0.000038937 0.000037087 0.000007309 0.000027235 -0.000009853 0.000081553 -0.000039581 -0.000163938 0.000038590 0.000680372 -0.000230284 0.000111040 0.000088300 0.000193684 -0.000023599 -0.000032303 0.000007700 0.000010040 -0.000033527 -0.000260556 0.000014353 -0.000055167 -0.000032248 0.000007018 0.000037622 -0.000037593 -0.000019932 0.000039972 0.000038024 -0.000007170 0.000023890 -0.000001472 -0.000007596 0.000008808 -0.000011641 -0.000040083 -0.000009305 -0.000002157 -0.000010350 0.000010614 0.000002394 0.000009631 -0.000024138 -0.000033846 -0.000041515 -0.000008931 -0.000007087 -0.000009077 0.000001437 0.000008367 0.000005453 -0.000000893 -0.000009877 -0.000008541 -0.000008877 0.000043242 -0.000008271 0.000065030 0.000002877 0.000014440 212.11799999999988 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,15.1/rA:26OOO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s8;s1s2s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000205674 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.11799999999988 0 1 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,15.1/rA:26OOO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s8;s1s2s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5329.inp" -scrdir="/scratch/" chk=000205674-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 000205674 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000756 0.000135 0.021411 0.009061 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.096807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1101.8087931425 180 424 180 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.11799999999988 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,15.1/rA:26OOO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s8;s1s2s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.453584 0.000000 2.430856 2.311930 0.000000 5.719567 4.339774 4.552260 0.000000 2.528631 2.470546 2.441288 3.349627 0.000000 4.812118 3.264472 2.903344 2.344034 3.170411 0.000000 3.790453 3.416331 2.783888 2.455551 1.469293 2.460522 0.000000 2.852364 3.099045 3.633999 3.912413 1.324864 4.301375 2.472787 0.000000 2.458839 3.258948 4.142062 5.227976 2.408028 5.374616 3.788139 1.439266 0.000000 1.631673 1.442815 1.257951 4.322367 1.664724 3.188443 2.622012 2.619288 2.972349 0.000000 1.371934 2.989613 3.639829 5.998232 2.827854 5.572637 4.268560 2.475978 1.443536 2.575230 0.000000 3.747609 4.470762 5.568087 6.119088 3.710324 6.609127 4.975820 2.503408 1.429121 4.380566 2.482972 0.000000 4.734357 3.479943 3.320843 1.266619 2.520902 1.368738 1.559948 3.444152 4.717891 3.250911 5.233457 5.832227 0.000000 2.405551 4.094431 4.822459 7.382728 4.247004 6.927374 5.682546 3.769063 2.471923 3.851470 1.420843 2.845475 6.642262 0.000000 4.223240 5.244238 6.383523 7.457806 4.862745 7.758587 6.215263 3.775459 2.455213 5.212135 2.851819 1.399781 7.100268 2.467451 0.000000 3.687618 5.080169 6.060774 8.002425 5.066315 7.887815 6.500569 4.258153 2.826697 4.987399 2.444877 2.441805 7.439138 1.404754 1.426532 0.000000 3.803460 3.762411 2.379136 3.264579 2.072100 2.608934 1.103936 3.229381 4.380116 2.689735 4.560574 5.665376 2.194857 5.927503 6.799886 6.898856 0.000000 4.509208 4.352581 3.822072 2.555245 2.116541 3.331014 1.101364 2.616316 4.024221 3.575095 4.758959 5.002444 2.160654 6.132006 6.311706 6.781211 1.814888 0.000000 3.933429 4.028272 4.527121 3.721029 2.090750 4.686465 2.700361 1.098717 2.202913 3.617057 3.461359 2.752152 3.577655 4.641308 4.132090 4.895774 3.599562 2.402883 0.000000 4.635626 5.053010 6.180780 5.923300 4.043528 6.799479 5.103069 2.731685 2.183261 5.011718 3.472115 1.096737 5.859000 3.942071 2.173077 3.442840 5.922761 4.934070 2.536982 0.000000 2.510863 0.993657 3.146295 4.690008 2.686937 4.042263 3.863395 2.863882 2.702278 2.043149 2.564656 3.729119 4.016693 3.548315 4.432294 4.350438 4.374682 4.644334 3.771857 4.329529 0.000000 2.615139 4.444952 4.942641 8.074476 4.884755 7.332513 6.270349 4.634228 3.455354 4.165735 2.165982 3.939060 7.220317 1.093715 3.467635 2.188430 6.356438 6.823288 5.578748 5.035556 4.043692 0.000000 5.316974 6.240837 7.460215 8.224988 5.835977 8.706636 7.135579 4.667002 3.450100 6.276397 3.945649 2.169741 7.981860 3.452537 1.093971 2.189494 7.774975 7.136367 4.845413 2.511289 5.382698 4.367328 0.000000 4.565485 6.001654 6.974909 9.086811 6.137965 8.914120 7.574934 5.352803 3.922208 5.950803 3.434263 3.430419 8.513207 2.162735 2.184856 1.095519 7.931994 7.862987 5.971942 4.344821 5.267948 2.516695 2.513288 0.000000 5.634862 3.783978 3.741610 2.601634 4.071095 1.020079 3.407006 5.109944 6.141753 4.005444 6.360597 7.312151 2.063817 7.678327 8.453375 8.607032 3.612341 4.185479 5.442942 7.455250 4.528953 8.073951 9.369264 9.617875 0.000000 4.177116 2.855480 2.019636 3.243328 3.023844 1.031418 2.578139 4.279002 5.189375 2.585118 5.126912 6.525644 2.080121 6.428900 7.565322 7.514456 2.412476 3.611152 4.868034 6.875778 3.766272 6.706167 8.573611 8.499758 1.777672 0.000000 C10H10N2O4 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 0 212.11799999999988 AuxInfo=1/0/N:15,16,12,14,8,7,9,11,13,10,6,5,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,13.1,15.1/rA:26OOO1O1NNCC3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;s5;s5;s8;s1s2s3s5;s1s9;s9;s4s6s7;s11;s12;s14s15;s7;s7;s8;s12;s2;s14;s15;s16;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1847749 0.3395746 0.2888018 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= 6786 NPrTT= 35346 LenC2= 6215 LenP2D= 21140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 7.18D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -796.084927027895 -796.027809188214 0.057117839681 -796.118475866140 -0.090666677926 -794.068570279077 2.049905587062 -796.321198410097 -2.252628131020 -796.270788591097 0.050409819000 -796.384342340260 -0.113553749163 -796.452590488204 -0.068248147944 -796.478636312793 -0.026045824589 -796.482974741637 -0.004338428844 -796.483539393029 -0.000564651393 -796.483563582226 -0.000024189197 -796.483573528844 -0.000009946618 -796.483611105806 -0.000037576962 -796.483602423851 0.000008681956 -796.483612090671 -0.000009666820 -796.483612383008 -0.000000292337 -796.483612437776 -0.000000054768 -796.483612449773 -0.000000011996 -796.483612450936 -0.000000001163 -796.483612451030 -0.000000000093 -796.483612451017 0.000000000012 -796.483612451033 -0.000000000016 -796.483612451 23 7.928640368452e+02 -4.066147453535e+03 1.374991011096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662819. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.74D-15 1.23D-09 XBig12= 7.88D+02 1.89D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 1.49D+02 2.29D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 6.12D-01 8.17D-02. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 3.91D-04 1.81D-03. 65 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 1.12D-07 2.75D-05. 9 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 1.39D-11 3.08D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 3.08D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.561 -5.046 139.204 -7.116 2.566 77.030 468.046 -10.944 334.629 -26.060 19.233 131.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1410.600S 2017-11-15T18:20:45.000+01:00 -18.80094 -18.78790 -18.74523 -18.73230 -14.09115 -14.01997 -10.08257 -10.01623 -10.00401 -9.99967 -9.96538 -9.95711 -9.94804 -9.94450 -9.93524 -9.93365 -1.01391 -0.95619 -0.95266 -0.92262 -0.91214 -0.83271 -0.80884 -0.74597 -0.70402 -0.69066 -0.62024 -0.60368 -0.58236 -0.55417 -0.53469 -0.52223 -0.50392 -0.49353 -0.48334 -0.45092 -0.45040 -0.43533 -0.43097 -0.40818 -0.40679 -0.38474 -0.36990 -0.36944 -0.36058 -0.35431 -0.34848 -0.33972 -0.33202 -0.30509 -0.29951 -0.26612 -0.25988 -0.24197 -0.23553 -0.22968 -0.22697 -0.21130 -0.13168 -0.06468 -0.04398 -0.03626 0.01653 0.04189 0.04913 0.06883 0.07415 0.08147 0.08525 0.10678 0.10770 0.11307 0.11819 0.13056 0.14217 0.14745 0.15354 0.16815 0.18217 0.18471 0.19515 0.20202 0.21217 0.23405 0.24147 0.24786 0.26545 0.26714 0.27806 0.28867 0.29889 0.31858 0.32269 0.32344 0.32860 0.33810 0.34270 0.35068 0.35681 0.36330 0.37443 0.37758 0.37939 0.39302 0.40547 0.41631 0.41826 0.43301 0.44090 0.45365 0.48371 0.48509 0.48640 0.49592 0.50500 0.51746 0.56301 0.57365 0.57916 0.58703 0.60682 0.61138 0.62926 0.66323 0.66735 0.68843 0.69374 0.73493 0.78068 0.79057 0.80598 0.81562 0.85102 0.85859 0.86814 0.88082 0.88766 0.90484 0.91755 0.92394 0.95787 0.96679 0.97634 0.99369 1.00085 1.02396 1.04841 1.07429 1.08021 1.11272 1.12441 1.13129 1.16651 1.17523 1.19377 1.25839 1.27439 1.33154 1.43113 1.50123 1.64055 1.64799 1.75057 1.88334 22.24334 22.39500 22.43665 22.48306 22.53946 22.54593 22.56646 22.62933 22.65183 22.73670 31.43827 31.47209 41.49069 41.53350 41.57688 41.60804 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O N N C C C C C C C C C C H H H H H H H H H H -0.230554 -0.395197 -0.283887 -0.252394 -0.069486 -0.574103 -0.524555 -0.197599 0.252886 0.144534 0.150697 -0.347785 0.234522 -0.347816 -0.247573 -0.184198 0.292029 0.241537 0.272433 0.239403 0.362619 0.269355 0.240445 0.240487 0.331352 0.382849 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O N N C C C C C C C C C C -0.230554 -0.032578 -0.283887 -0.252394 -0.069486 0.140097 0.009011 0.074833 0.252886 0.144534 0.150697 -0.108382 0.234522 -0.078461 -0.007128 0.056289 0.00000 -1.84085438e+00 1.28261119e+00 -5.35324136e-02 2.39560639e+02 -5.04599801e+00 1.39203939e+02 -7.11598883e+00 2.56605651e+00 7.70304119e+01 -4.3779 -0.0007 -0.0002 0.0007 4.6630 8.5443 52.3594 58.5826 80.9979 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.3365 58.5276 80.9836 93.3959 138.4522 171.2753 226.9908 230.3971 238.6752 270.2765 323.4234 344.9558 381.4252 390.9131 419.1055 431.4362 449.6308 494.7141 520.5319 534.0444 563.9232 575.3315 595.5337 617.2846 633.5879 661.5138 731.3456 736.3589 764.3112 778.2361 784.7865 841.3702 867.4596 869.6348 892.0798 933.5896 955.3454 963.1459 992.0725 1020.3396 1044.8050 1115.7241 1129.3370 1141.8729 1171.5059 1204.6771 1240.7868 1250.7142 1272.4375 1318.0591 1340.7910 1377.8926 1401.0754 1433.4174 1442.8197 1470.1513 1545.0082 1553.1959 1604.3422 1620.2903 1628.3661 1663.6699 3031.2448 3103.7461 3114.1664 3130.3261 3144.3109 3169.1053 3180.1165 3364.5631 3513.6147 3612.3886 7.2579 5.3731 5.8410 7.0726 5.0424 6.2768 5.7442 4.2998 3.3837 1.7151 3.2673 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