Gaussian 09 GINC-KIMIK2072 CBGUSER 000292066 EM64L-G09RevD.01 10-Apr-2018 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 250.14279999999985 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1873.inp" -scrdir="/scratch/" chk=000292066.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 000292066 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 7 8 19 28 19 6 6 14 10 11 12 13 15 16 19 15 20 16 21 17 22 18 23 17 18 24 25 26 27 1.398 1.3839 1.3804 0.9962 1.21 1.2207 1.2203 1.4727 1.4035 1.3992 1.4023 1.4092 1.4087 1.4047 1.4747 1.3918 1.09 1.3953 1.0889 1.3926 1.0898 1.3878 1.0908 1.4057 1.4098 1.0961 1.0959 1.0975 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 4 4 5 1 1 10 1 1 12 15 15 16 7 7 15 7 7 16 8 8 17 8 8 18 6 6 17 9 9 10 9 9 11 12 12 14 13 13 14 2 2 3 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 28 5 14 14 10 11 11 12 13 13 16 19 19 15 20 20 16 21 21 17 22 22 18 23 23 17 18 18 10 24 24 11 25 25 14 26 26 14 27 27 3 9 9 120.9542 112.0717 124.8354 117.5444 117.6202 113.5893 123.0925 123.0955 124.338 112.8745 122.66 120.6364 118.0592 121.304 118.0731 120.1648 121.7608 118.0155 121.245 120.7259 118.337 121.2387 120.412 118.4693 119.792 121.7383 119.4137 119.3081 121.278 120.0479 119.4752 120.4764 120.1295 119.5551 120.315 119.7054 120.698 119.5963 119.548 120.9388 119.5128 119.2594 111.4895 129.251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 28 28 4 4 5 5 1 1 11 11 1 1 10 10 1 1 13 13 1 1 12 12 16 16 19 19 15 15 19 19 15 15 16 16 7 7 20 20 7 7 21 21 8 8 22 22 8 8 23 23 6 6 18 18 6 6 17 17 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 7 8 8 19 19 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 10 11 12 13 3 9 17 18 17 18 15 20 15 20 16 21 16 21 17 22 17 22 18 23 18 23 10 24 10 24 11 25 11 25 2 3 2 3 9 24 9 24 9 25 9 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 27 -144.7188 40.5562 25.5991 -158.4211 -0.1701 179.9062 -0.6109 179.5762 179.461 -0.3518 -174.7812 4.8118 -0.0565 179.5366 174.4256 -4.2439 0.1976 -178.4719 175.9002 -2.8278 0.3006 -178.4273 -176.2772 3.5127 -0.2202 179.5698 0.5384 -179.7145 -179.6886 0.0585 -0.3936 179.379 179.8409 -0.3865 179.5207 -0.3934 -0.7079 179.378 -0.3105 179.945 -179.8967 0.3588 0.0299 -179.741 178.7066 -1.0642 0.0273 -179.7662 178.7661 -1.0274 -0.1863 -179.9478 -179.9719 0.2666 179.7591 -0.4452 -0.4318 179.3639 -179.6774 0.0875 0.5133 -179.7218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7266 LenP2D= 24109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.22D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00730 0.01100 0.01617 0.01651 0.01735 0.01894 0.01950 0.01996 0.02009 0.02029 0.02057 0.02073 0.02079 0.02094 0.02099 0.02106 0.02111 0.02116 0.02125 0.02134 0.02149 0.02161 0.02848 0.03642 0.09795 0.13493 0.15732 0.15996 0.16000 0.16000 0.16001 0.16005 0.16030 0.16149 0.17221 0.21991 0.22062 0.22391 0.23024 0.23851 0.24224 0.24909 0.24972 0.24999 0.25001 0.25004 0.25676 0.26671 0.27717 0.33912 0.33964 0.34115 0.34148 0.34470 0.34734 0.34806 0.34915 0.35308 0.37081 0.40821 0.41628 0.41815 0.42271 0.44266 0.44753 0.45042 0.45346 0.45756 0.46100 0.46614 0.46941 0.48049 0.48768 0.49447 0.53383 0.63310 0.95151 0.98900 RFO step: Lambda=-1.93868293D-06. 1 2 3 0.00156858 0.00000528 0.00000000 0.00000356 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.67908 2.65816 2.65456 1.87938 2.37136 2.44330 2.44287 2.79270 2.66968 2.67470 2.68006 2.67628 2.68326 2.68176 2.80624 2.65681 2.06619 2.66008 2.06743 2.65711 2.06612 2.65347 2.06587 2.67019 2.67264 2.06834 2.06567 2.06540 2.06498 2.13203 1.89855 2.16410 2.05966 2.05942 2.02091 2.13832 2.12038 2.15446 2.01129 2.11515 2.09082 2.06294 2.12940 2.07896 2.08000 2.12423 2.07575 2.10463 2.10260 2.08059 2.10481 2.09761 2.08800 2.07506 2.12013 2.07852 2.07927 2.12537 2.09963 2.07237 2.11119 2.10070 2.08142 2.10102 2.08137 2.11858 2.08321 2.07581 2.12338 2.08400 2.12309 1.96363 2.19644 -2.51309 0.71818 0.48441 -2.72916 0.00060 3.13491 -0.01305 3.13498 3.12808 -0.00709 -3.06727 0.07281 -0.01434 3.12574 3.06253 -0.05738 0.01563 -3.10428 3.07609 -0.04537 0.01062 -3.11084 -3.08229 0.05850 -0.01091 3.12988 0.01001 -3.13459 -3.13966 -0.00107 -0.00867 3.12287 3.14131 -0.01033 -3.13925 -0.00531 -0.00592 3.12803 0.00134 -3.13718 -3.13870 0.00597 -0.00394 -3.13537 3.11600 -0.01543 -0.00040 -3.13346 3.12115 -0.01192 0.00093 -3.13755 -3.13983 0.00487 3.13857 -0.01138 -0.00963 3.12361 -3.13885 -0.00029 0.00935 -3.13527 0.00002 -0.00007 0.00006 -0.00004 0.00007 0.00009 0.00010 -0.00007 0.00001 0.00003 0.00005 0.00003 0.00004 0.00006 0.00015 0.00001 0.00002 0.00000 0.00004 -0.00008 0.00003 -0.00008 0.00002 0.00006 0.00007 0.00000 0.00001 0.00003 0.00003 -0.00015 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00004 0.00003 -0.00007 0.00006 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 0.00003 -0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00013 -0.00002 -0.00010 -0.00004 -0.00004 -0.00001 -0.00002 -0.00021 0.00023 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00022 0.00024 -0.00023 0.00023 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00022 0.00006 -0.00022 -0.00040 -0.00039 0.00058 0.00011 -0.00029 -0.00029 0.00009 -0.00031 -0.00027 -0.00049 -0.00002 -0.00014 -0.00001 -0.00012 0.00027 -0.00012 0.00022 -0.00013 -0.00033 -0.00044 0.00002 0.00006 -0.00007 -0.00003 0.00055 -0.00014 0.00075 -0.00049 -0.00026 0.00021 -0.00011 -0.00017 0.00005 0.00004 -0.00017 0.00013 0.00004 -0.00017 0.00022 -0.00015 -0.00008 -0.00004 -0.00004 0.00008 0.00001 -0.00010 0.00009 0.00022 -0.00025 0.00003 -0.00014 -0.00020 0.00035 -0.00025 -0.00001 0.00026 0.00009 -0.00003 -0.00006 -0.00008 0.00000 0.00008 -0.00033 0.00028 0.00005 -0.00011 -0.00050 0.00062 -0.00050 0.00029 -0.00072 -0.00191 -0.00248 0.00262 0.00016 -0.00007 0.00019 -0.00003 0.00094 0.00045 0.00016 -0.00032 -0.00085 -0.00098 -0.00004 -0.00017 -0.00082 -0.00117 0.00043 0.00009 0.00099 0.00075 -0.00017 -0.00041 0.00055 0.00022 0.00064 0.00031 -0.00043 0.00012 -0.00052 0.00003 -0.00281 0.00253 -0.00272 0.00263 -0.00042 -0.00008 0.00008 0.00042 0.00017 -0.00039 0.00029 -0.00026 -0.00019 -0.00061 0.00015 -0.00027 -0.00033 0.00017 -0.00008 0.00042 -0.00055 -0.00014 -0.00032 0.00009 0.00081 0.00033 0.00058 0.00009 0.00028 0.00008 -0.00004 -0.00020 0.00013 0.00053 0.00053 -0.00256 -0.00017 0.00035 0.00037 -0.00013 0.00030 0.00042 0.00053 0.00014 0.00012 0.00002 0.00010 -0.00059 0.00012 -0.00034 0.00010 0.00086 0.00086 -0.00001 -0.00011 0.00013 0.00009 -0.00063 0.00052 -0.00119 0.00075 0.00045 -0.00036 0.00013 0.00031 -0.00013 0.00004 0.00017 -0.00020 0.00010 0.00010 -0.00037 0.00034 0.00004 -0.00001 -0.00005 0.00006 -0.00002 -0.00005 0.00006 -0.00039 0.00048 -0.00009 0.00059 0.00074 -0.00133 0.00037 -0.00001 -0.00036 -0.00008 -0.00010 0.00017 0.00060 0.00001 -0.00062 0.00097 -0.00049 -0.00048 0.00021 0.00059 -0.00077 -0.00004 -0.00100 0.00228 0.00356 -0.00238 0.00277 0.00014 0.00039 -0.00046 -0.00020 -0.00097 -0.00037 -0.00002 0.00058 0.00083 0.00090 -0.00015 -0.00008 0.00070 0.00106 -0.00065 -0.00029 -0.00095 -0.00063 0.00029 0.00061 -0.00109 -0.00045 -0.00119 -0.00055 0.00091 0.00002 0.00102 0.00012 -0.00239 0.00301 -0.00250 0.00291 0.00064 -0.00001 0.00003 -0.00063 -0.00029 0.00062 -0.00036 0.00055 0.00029 0.00084 -0.00007 0.00048 0.00042 -0.00018 0.00009 -0.00051 0.00070 0.00016 0.00044 -0.00009 -0.00106 -0.00047 -0.00080 -0.00021 0.00026 0.00014 -0.00027 -0.00014 -0.00009 0.00013 0.00014 -0.00198 -0.00006 0.00006 0.00008 -0.00004 -0.00001 0.00015 0.00004 0.00012 -0.00002 0.00001 -0.00002 -0.00032 -0.00001 -0.00013 -0.00003 0.00053 0.00042 0.00001 -0.00005 0.00006 0.00006 -0.00008 0.00038 -0.00044 0.00026 0.00019 -0.00015 0.00002 0.00014 -0.00008 0.00009 0.00000 -0.00007 0.00013 -0.00007 -0.00015 0.00019 -0.00004 -0.00005 -0.00009 0.00014 -0.00001 -0.00015 0.00016 -0.00017 0.00023 -0.00007 0.00045 0.00053 -0.00098 0.00012 -0.00002 -0.00010 0.00001 -0.00012 0.00012 0.00052 0.00001 -0.00054 0.00064 -0.00021 -0.00043 0.00009 0.00008 -0.00015 -0.00053 -0.00071 0.00157 0.00165 -0.00485 0.00538 0.00030 0.00033 -0.00027 -0.00024 -0.00003 0.00008 0.00014 0.00025 -0.00002 -0.00008 -0.00019 -0.00025 -0.00012 -0.00011 -0.00021 -0.00020 0.00004 0.00012 0.00012 0.00020 -0.00054 -0.00022 -0.00055 -0.00023 0.00049 0.00014 0.00050 0.00015 -0.00521 0.00554 -0.00522 0.00553 0.00022 -0.00010 0.00011 -0.00021 -0.00012 0.00023 -0.00007 0.00029 0.00010 0.00023 0.00008 0.00021 0.00009 0.00000 0.00001 -0.00009 0.00014 0.00002 0.00012 0.00000 -0.00024 -0.00014 -0.00022 -0.00012 2.67934 2.65829 2.65430 1.87924 2.37127 2.44343 2.44301 2.79073 2.66962 2.67476 2.68015 2.67624 2.68326 2.68191 2.80628 2.65693 2.06618 2.66009 2.06741 2.65679 2.06611 2.65334 2.06584 2.67071 2.67306 2.06835 2.06562 2.06547 2.06504 2.13195 1.89892 2.16366 2.05992 2.05960 2.02076 2.13833 2.12053 2.15438 2.01138 2.11515 2.09075 2.06307 2.12933 2.07881 2.08019 2.12419 2.07570 2.10454 2.10274 2.08058 2.10467 2.09777 2.08783 2.07529 2.12007 2.07897 2.07980 2.12440 2.09975 2.07235 2.11109 2.10071 2.08129 2.10114 2.08189 2.11859 2.08267 2.07645 2.12317 2.08356 2.12318 1.96371 2.19629 -2.51362 0.71746 0.48598 -2.72751 -0.00426 3.14029 -0.01275 3.13530 3.12781 -0.00732 -3.06729 0.07289 -0.01420 3.12599 3.06251 -0.05746 0.01544 -3.10453 3.07596 -0.04548 0.01040 -3.11104 -3.08225 0.05862 -0.01079 3.13007 0.00947 -3.13482 -3.14020 -0.00131 -0.00818 3.12301 -3.14138 -0.01018 3.13872 0.00024 -0.01114 3.13356 0.00156 -3.13728 -3.13859 0.00576 -0.00407 -3.13514 3.11593 -0.01514 -0.00030 -3.13324 3.12123 -0.01171 0.00103 -3.13756 -3.13982 0.00478 3.13871 -0.01136 -0.00951 3.12361 -3.13909 -0.00043 0.00914 -3.13539 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000236 0.000060 0.007274 0.001569 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.579641e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 4 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 7 8 19 28 19 6 6 14 10 11 12 13 15 16 19 15 20 16 21 17 22 18 23 17 18 24 25 26 27 1.4177 1.4066 1.4047 0.9945 1.2549 1.2929 1.2927 1.4778 1.4127 1.4154 1.4182 1.4162 1.4199 1.4191 1.485 1.4059 1.0934 1.4077 1.094 1.4061 1.0933 1.4042 1.0932 1.413 1.4143 1.0945 1.0931 1.093 1.0927 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-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 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 7 19 4 4 5 1 1 10 1 1 12 15 15 16 7 7 15 7 7 16 8 8 17 8 8 18 6 6 17 9 9 10 9 9 11 12 12 14 13 13 14 2 2 3 1 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 28 5 14 14 10 11 11 12 13 13 16 19 19 15 20 20 16 21 21 17 22 22 18 23 23 17 18 18 10 24 24 11 25 25 14 26 26 14 27 27 3 9 9 122.1563 108.7787 123.9941 118.0101 117.9959 115.7893 122.5165 121.489 123.4413 115.2387 121.1891 119.7949 118.1976 122.0058 119.1154 119.175 121.7095 118.9318 120.5863 120.4701 119.2089 120.5969 120.1841 119.6335 118.8919 121.4746 119.0905 119.1335 121.775 120.2997 118.738 120.962 120.3613 119.2565 120.3797 119.2537 121.3855 119.359 118.9349 121.6605 119.4043 121.6439 112.5077 125.8469 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 8 8 7 7 28 28 4 4 5 5 1 1 11 11 1 1 10 10 1 1 13 13 1 1 12 12 16 16 19 19 15 15 19 19 15 15 16 16 7 7 20 20 7 7 21 21 8 8 22 22 8 8 23 23 6 6 18 18 6 6 17 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 7 8 8 19 19 14 14 14 14 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 10 11 12 13 3 9 17 18 17 18 15 20 15 20 16 21 16 21 17 22 17 22 18 23 18 23 10 24 10 24 11 25 11 25 2 3 2 3 9 24 9 24 9 25 9 25 14 26 14 26 14 27 14 27 12 26 12 26 13 27 13 -143.9892 41.1484 27.7548 -156.3696 0.0343 179.6172 -0.7475 179.6208 179.2256 -0.406 -175.7415 4.1718 -0.8217 179.0916 175.4701 -3.2879 0.8957 -177.8623 176.2468 -2.5997 0.6083 -178.2382 -176.602 3.3516 -0.625 179.3286 0.5734 -179.599 -179.889 -0.0614 -0.4968 178.9275 -180.0162 -0.592 180.134 -0.3041 -0.3392 179.2227 0.0766 -179.7472 -179.8344 0.3419 -0.2259 -179.6437 178.5336 -0.8842 -0.0229 -179.5341 178.8285 -0.6828 0.0535 -179.7686 -179.899 0.279 179.8267 -0.652 -0.5518 178.9695 -179.8426 -0.0165 0.536 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.308150 0.000000 6.421513 2.236559 0.000000 6.286915 10.523316 11.444434 0.000000 6.239916 11.387245 12.159834 2.163617 0.000000 5.604373 10.414870 11.228727 1.220719 1.220332 0.000000 1.398016 4.928759 5.070452 7.029792 7.298577 6.523893 0.000000 1.383928 7.041155 7.435477 4.912509 4.913878 4.227488 2.420744 0.000000 4.149463 2.360478 2.428336 9.155617 9.774777 8.873313 2.757727 5.077211 0.000000 2.344041 4.786260 4.308513 8.195768 8.456966 7.696972 1.403467 3.562566 2.425930 0.000000 2.459323 4.106871 4.847782 6.973203 7.468042 6.609229 1.399207 2.987872 2.426502 2.464153 0.000000 2.463920 6.884058 7.490265 4.122830 4.726000 3.762882 2.940975 1.402260 5.167268 4.091609 3.093173 0.000000 2.327522 8.300104 8.681126 4.722741 4.119186 3.759250 3.611789 1.409225 6.328294 4.663511 4.203149 2.466792 0.000000 4.132444 9.160642 9.867783 2.306861 2.307456 1.472681 5.071678 2.754813 7.499309 6.242406 5.246795 2.419813 2.417260 0.000000 3.624456 3.657103 2.919048 9.188234 9.630457 8.797336 2.396938 4.761376 1.408730 1.391801 2.823017 5.076667 5.941158 7.367102 0.000000 3.701567 2.711643 3.659156 8.126890 8.784161 7.872974 2.395564 4.353621 1.404742 2.821503 1.395310 4.320279 5.592701 6.553706 2.444314 0.000000 3.700039 8.047717 8.797094 2.731273 3.572505 2.485591 4.319559 2.399893 6.487900 5.476676 4.353219 1.392604 2.824042 1.405708 6.459950 5.548655 0.000000 3.608890 9.279787 9.822752 3.575190 2.732565 2.487756 4.796709 2.403402 7.438478 5.910851 5.195205 2.827773 1.387775 1.409799 7.152713 6.581052 2.453850 0.000000 5.622155 1.380404 1.209953 10.428058 11.164016 10.225272 4.232085 6.536386 1.474733 3.757256 3.785503 6.534394 7.796755 8.886610 2.472610 2.510155 7.812068 8.886920 0.000000 2.535072 5.773851 5.007024 8.450509 8.547809 7.872811 2.166844 3.781954 3.426365 1.090000 3.441475 4.476425 4.691776 6.427033 2.173084 3.911106 5.800886 5.964339 4.644158 0.000000 2.738982 4.750716 5.797206 6.257044 6.762246 5.911591 2.173496 2.799811 3.418295 3.448547 1.088908 2.757588 3.875764 4.632648 3.911668 2.164531 3.803770 4.673446 4.671637 4.334715 0.000000 2.756612 6.065405 6.689576 4.793107 5.691162 4.642983 2.709013 2.176905 4.462174 3.727321 2.673058 1.089765 3.453595 3.412122 4.490389 3.669973 2.159492 3.917306 5.741942 4.261871 2.540503 0.000000 2.511625 8.612817 8.842060 5.700480 4.809962 4.654720 3.855922 2.168703 6.561446 4.739612 4.599753 3.443501 1.090801 3.420379 6.050974 5.946054 3.914322 2.169883 8.024101 4.628810 4.392548 4.339277 0.000000 4.505754 4.017519 2.621561 10.138863 10.566206 9.745829 3.401182 5.695221 2.169197 2.164701 3.918899 6.038647 6.828056 8.314641 1.096076 3.431372 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AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423460 0.000000 6.485320 2.323271 0.000000 6.396589 10.652067 11.548893 0.000000 6.360694 11.565354 12.321560 2.282930 0.000000 5.668821 10.531110 11.320882 1.292937 1.292712 0.000000 1.417707 5.027559 5.111896 7.145560 7.436540 6.602187 0.000000 1.406637 7.174487 7.523524 5.004923 5.005879 4.266507 2.472098 0.000000 4.223589 2.403245 2.441820 9.264168 9.931839 8.963668 2.809716 5.169414 0.000000 2.397589 4.854137 4.305287 8.317988 8.623380 7.794395 1.412733 3.636037 2.450951 0.000000 2.484049 4.184133 4.891776 7.088218 7.597458 6.684788 1.415390 3.044763 2.452514 2.467394 0.000000 2.487719 7.023823 7.574436 4.179240 4.808163 3.779659 2.997810 1.418229 5.255664 4.147551 3.178745 0.000000 2.383937 8.433794 8.789729 4.804127 4.178300 3.776614 3.680259 1.416224 6.435175 4.775448 4.254632 2.469283 0.000000 4.191418 9.285591 9.963376 2.377048 2.376684 1.477835 5.146864 2.788677 7.593706 6.337798 5.320700 2.432168 2.427657 0.000000 3.691736 3.708637 2.900286 9.300872 9.796766 8.892338 2.430080 4.846230 1.419921 1.405925 2.836256 5.145004 6.058079 7.463425 0.000000 3.748861 2.776497 3.709942 8.225010 8.912125 7.942907 2.431568 4.422599 1.419126 2.834484 1.407654 4.405237 5.659559 6.626221 2.456142 0.000000 3.748440 8.177910 8.882946 2.773632 3.650753 2.492203 4.389635 2.436125 6.575632 5.549534 4.440036 1.406081 2.837875 1.413002 6.536658 5.629976 0.000000 3.681648 9.416730 9.939354 3.652691 2.774794 2.493864 4.881985 2.438005 7.551895 6.033552 5.264997 2.844998 1.404156 1.414300 7.277260 6.657894 2.470117 0.000000 5.706769 1.404734 1.254868 10.532149 11.324083 10.317443 4.294156 6.637939 1.484996 3.791808 3.825298 6.631272 7.912157 8.985305 2.492800 2.540275 7.904783 9.006342 0.000000 2.583907 5.842156 4.991539 8.581323 8.727545 7.980682 2.167320 3.851996 3.452925 1.093383 3.447000 4.520017 4.818712 6.530120 2.188166 3.927474 5.869898 6.103101 4.679499 0.000000 2.746567 4.828993 5.853070 6.379967 6.877074 5.983155 2.185428 2.841057 3.446446 3.456876 1.094036 2.855852 3.893876 4.699766 3.930002 2.177214 3.902740 4.716921 4.714172 4.344647 0.000000 2.760143 6.213656 6.763099 4.839173 5.778348 4.661861 2.749664 2.187528 4.542222 3.748543 2.771499 1.093343 3.459314 3.427187 4.531758 3.767112 2.172174 3.938131 5.833266 4.259719 2.669368 0.000000 2.564461 8.747651 8.959979 5.786593 4.859507 4.674047 3.919954 2.167232 6.674584 4.864100 4.637985 3.447718 1.093213 3.432318 6.182206 6.008045 3.930605 2.183969 8.148028 4.777683 4.386212 4.346143 0.000000 4.576153 4.051100 2.566495 10.247061 10.738588 9.842402 3.431834 5.781389 2.169933 2.181268 3.930530 6.100151 6.955827 8.412875 1.094517 3.439622 7.487268 8.199349 2.670761 2.543736 5.024266 5.466509 7.013858 0.000000 4.650671 2.409704 4.011356 8.467297 9.274183 8.282531 3.428856 5.141400 2.173719 3.927437 2.175479 4.971783 6.328092 7.063710 3.442015 1.093106 6.046902 7.204064 2.757414 5.020477 2.515283 4.322868 6.732221 4.333166 0.000000 4.661891 8.375493 9.191125 2.427249 3.972206 2.688832 5.102413 3.439159 6.979214 6.204614 4.993635 2.184569 3.930372 2.169212 7.055066 6.022681 1.092964 3.449467 8.204654 6.585633 4.451076 2.525055 5.023274 7.986805 6.321619 0.000000 4.567413 10.407576 10.923787 3.975339 2.430103 2.691700 5.833587 3.441202 8.536528 6.952446 6.240461 3.937312 2.185516 2.170685 8.228912 7.640841 3.449421 1.092740 9.997685 6.949305 5.663278 5.030447 2.548513 9.131825 8.172723 4.333549 0.000000 7.378041 0.994523 2.386604 11.580774 12.542693 11.494775 5.972741 8.155512 3.257535 5.687733 5.174831 7.988294 9.420650 10.261944 4.445188 3.767399 9.132373 10.408457 1.965149 6.623262 5.819352 7.148662 9.720868 4.594915 3.372202 9.290932 11.401383 0.000000 1.2089507 0.1257356 0.1179922 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 46179 LenC2= 7233 LenP2D= 23902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -930.002377940761 -929.381215447054 0.621162493707 -927.760232872309 1.620982574745 -930.222141737999 -2.461908865690 -930.387272358954 -0.165130620955 -930.407550508509 -0.020278149555 -930.416977548804 -0.009427040295 -930.421051668243 -0.004074119439 -930.422042782592 -0.000991114349 -930.422099233318 -0.000056450726 -930.422137546978 -0.000038313660 -930.422169199132 -0.000031652154 -930.422179464966 -0.000010265834 -930.422181117889 -0.000001652923 -930.422138288208 0.000042829681 -930.422138511817 -0.000000223608 -930.422138464634 0.000000047183 -930.422138557857 -0.000000093223 -930.422138563383 -0.000000005526 -930.422138564211 -0.000000000828 -930.422138564314 -0.000000000102 -930.422138564311 0.000000000003 -930.422138564 22 9.273662323754e+02 -4.723054111710e+03 1.591376292870e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33947251e+00 -1.73752573e-01 -3.50301290e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.003152882 -0.004638272 -0.000507611 0.004747123 0.026246770 -0.015774256 -0.050477465 -0.038255061 0.034336512 0.008539217 0.086934588 0.043673909 0.072152122 -0.053400522 -0.038651621 -0.065265916 -0.026799539 -0.003903325 0.000940755 -0.011574721 0.004070373 0.003300138 -0.011015309 -0.005620478 -0.007492850 -0.001290347 0.002786616 -0.001984501 -0.001474944 0.000923946 0.002564062 0.003750510 -0.003607372 -0.004866108 0.002633793 0.002786955 -0.000669451 0.000230255 0.000280691 -0.010405901 -0.005097699 -0.001184182 -0.009433119 -0.005126007 0.005818945 -0.000538629 0.011410921 -0.005613682 0.008596464 0.012019990 0.004752557 0.016897871 -0.002220531 -0.003940693 0.034338639 0.024214155 -0.022417692 0.001927325 -0.001417088 0.000062793 0.002235319 0.000865739 -0.001765446 -0.001446181 0.000555364 0.000909481 -0.001534251 -0.000742546 -0.000059817 -0.000362576 0.001644530 -0.000745581 -0.000358160 -0.002213046 0.001158417 0.000626608 -0.002605012 -0.001251369 -0.001382467 0.002337911 0.001406872 0.002504812 -0.004973881 0.002075058 0.086934588 0.020139696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.442740453364 -930.442787883127 -0.000047429763 -930.442782306212 0.000005576916 -930.442789138324 -0.000006832113 -930.442789202692 -0.000000064368 -930.442789392510 -0.000000189818 -930.442789420979 -0.000000028469 -930.442789422581 -0.000000001603 -930.442789422621 -0.000000000039 -930.442789422628 -0.000000000008 -930.442789422604 0.000000000024 -930.442789423 11 9.262460729890e+02 -4.684593895445e+03 1.572888199947e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.843319 -18.822328 -18.802512 -18.802414 -18.776879 -14.214119 -10.050752 -10.013838 -10.006866 -9.983521 -9.953486 -9.952185 -9.949710 -9.949545 -9.946631 -9.944037 -9.943394 -9.942354 -9.940049 -1.111521 -1.027282 -1.025538 -0.956083 -0.946663 -0.832266 -0.815496 -0.758275 -0.727946 -0.721508 -0.715174 -0.662957 -0.619865 -0.601461 -0.588422 -0.570795 -0.548378 -0.529335 -0.499993 -0.490683 -0.473718 -0.471808 -0.456940 -0.437573 -0.435606 -0.431109 -0.421033 -0.419391 -0.413279 -0.412100 -0.407428 -0.393976 -0.381395 -0.375092 -0.357132 -0.352564 -0.342887 -0.327310 -0.324520 -0.288112 -0.275276 -0.267641 -0.264620 -0.262481 -0.259848 -0.246772 -0.241128 -0.233009 -0.141631 -0.106028 -0.081203 -0.069708 -0.054293 -0.015746 0.026851 0.035399 0.051012 0.065044 0.075378 0.082751 0.097451 0.118459 0.121015 0.125624 0.128929 0.132822 0.136271 0.140485 0.148471 0.154391 0.168690 0.179080 0.187134 0.196999 0.200519 0.221945 0.234082 0.241420 0.244722 0.249591 0.262080 0.262572 0.282732 0.291880 0.298278 0.300811 0.309027 0.311570 0.314767 0.321620 0.327051 0.332309 0.338575 0.349046 0.353767 0.360276 0.365930 0.370705 0.374550 0.380808 0.386996 0.388078 0.391883 0.401971 0.405938 0.412263 0.422251 0.435890 0.445994 0.458342 0.464197 0.481697 0.500909 0.506960 0.523913 0.531346 0.549572 0.559311 0.575221 0.590540 0.596817 0.599427 0.608085 0.616505 0.627077 0.638544 0.643985 0.657369 0.672269 0.677271 0.679720 0.696281 0.724478 0.749624 0.786839 0.799730 0.810952 0.819532 0.822637 0.837119 0.863189 0.876197 0.885143 0.890587 0.907979 0.924419 0.932603 0.938780 0.973278 0.991112 1.012118 1.031799 1.033960 1.061472 1.090569 1.134506 1.179945 1.187605 1.221513 1.237387 1.304372 1.356679 1.374188 1.430282 1.447129 1.537114 1.565684 1.707237 1.740188 1.776246 22.218287 22.252678 22.440055 22.483777 22.526782 22.534689 22.543616 22.580783 22.617342 22.658182 22.691717 22.729177 22.742270 31.341344 41.444937 41.447509 41.530517 41.537323 41.552191 29.115047 29.116238 29.116804 29.116971 29.117168 22.046863 15.956868 15.957022 15.956931 15.954651 15.954445 15.954577 15.954301 15.953979 15.954203 15.954522 15.954157 15.954641 15.954173 2.493149 2.506074 2.559223 2.816292 2.847104 1.589093 1.574724 1.860120 1.722397 1.726054 1.632092 1.962175 1.958176 1.522459 1.540953 2.020500 1.507949 1.351288 2.049545 1.940698 1.686028 1.694107 1.616889 1.735642 1.859298 1.531595 1.497410 1.785670 1.421196 1.470918 1.586098 1.543078 1.590529 1.666592 1.464863 1.780098 1.786247 1.732076 1.549592 2.333261 1.652799 1.910892 1.570011 1.225940 2.362542 2.465093 2.578015 1.802929 2.462277 1.899899 1.392247 1.441107 1.950075 2.046109 1.708331 2.145224 2.503956 1.900015 1.853042 1.826199 1.996899 1.364476 1.552102 1.439214 1.658877 1.920557 1.630472 1.843793 2.076937 2.344261 1.592458 1.574159 1.093798 1.715170 2.014356 1.978596 1.790883 1.439337 2.061314 1.592970 1.315461 1.669511 1.503042 1.359286 1.726387 1.573547 1.602626 1.514407 1.525430 1.500703 1.830167 1.712311 1.657867 1.735935 1.749387 2.050653 1.714215 1.922400 2.058158 2.044648 2.139402 1.699744 1.991280 1.822399 1.821641 1.967173 1.754972 2.075836 1.856239 2.069806 2.043468 2.298466 1.982313 2.257893 2.221830 2.638244 2.178708 2.409468 3.219710 3.023396 3.077549 2.347911 2.349229 2.211912 2.051117 2.310741 2.595716 2.387648 2.636283 2.478994 2.412126 2.304293 2.338217 2.408911 2.583603 2.741158 2.438836 2.728239 2.572899 2.666185 2.490565 2.708896 2.766352 2.707395 2.767347 2.900545 2.824117 2.869870 2.979794 2.990118 3.067382 2.911466 3.036620 2.982042 2.800508 2.796565 2.570683 2.763703 2.753263 2.726338 2.764258 2.970668 3.810777 2.981441 2.962586 4.831603 4.834950 5.180567 5.362178 5.485345 57.408986 57.409263 57.406680 57.408318 57.401321 57.406896 57.407309 57.394064 57.391133 57.396857 57.399907 57.383239 57.382355 80.066612 105.852017 105.853754 105.841489 105.840230 105.838633 9.262460729890D+02 PT2092.300S 2018-04-10T11:18:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C C C H H H H H H H H H -0.270503 -0.451403 -0.220369 -0.189546 -0.189179 0.036381 0.354696 0.349394 0.247937 -0.382551 -0.363093 -0.329487 -0.362989 0.340915 -0.335317 -0.307528 -0.349673 -0.331880 0.117019 0.272239 0.282501 0.285248 0.274561 0.275952 0.284792 0.286247 0.288027 0.387612 0.00000 -14.21412 -10.05075 -10.01384 -10.00687 -9.98352 -9.95349 -9.95218 -9.94971 -9.94954 -9.94663 -9.94404 -9.94339 -9.94235 -9.94005 -1.11152 -1.02728 -1.02554 -0.95608 -0.94666 -0.83227 -0.81550 -0.75828 -0.72795 -0.72151 -0.71517 -0.66296 -0.61987 -0.60146 -0.58842 -0.57079 -0.54838 -0.52933 -0.49999 -0.49068 -0.47372 -0.47181 -0.45694 -0.43757 -0.43561 -0.43111 -0.42103 -0.41939 -0.41328 -0.41210 -0.40743 -0.39398 -0.38139 -0.37509 -0.35713 -0.35256 -0.34289 -0.32731 -0.32452 -0.28811 -0.27528 -0.26764 -0.26462 -0.26248 -0.25985 -0.24677 -0.24113 -0.23301 -0.14163 -0.10603 -0.08120 -0.06971 -0.05429 -0.01575 0.02685 0.03540 0.05101 0.06504 0.07538 0.08275 0.09745 0.11846 0.12102 0.12562 0.12893 0.13282 0.13627 0.14048 0.14847 0.15439 0.16869 0.17908 0.18713 0.19700 0.20052 0.22194 0.23408 0.24142 0.24472 0.24959 0.26208 0.26257 0.28273 0.29188 0.29828 0.30081 0.30903 0.31157 0.31477 0.32162 0.32705 0.33231 0.33858 0.34905 0.35377 0.36028 0.36593 0.37070 0.37455 0.38081 0.38700 0.38808 0.39188 0.40197 0.40594 0.41226 0.42225 0.43589 0.44599 0.45834 0.46420 0.48170 0.50091 0.50696 0.52391 0.53135 0.54957 0.55931 0.57522 0.59054 0.59682 0.59943 0.60809 0.61650 0.62708 0.63854 0.64398 0.65737 0.67227 0.67727 0.67972 0.69628 0.72448 0.74962 0.78684 0.79973 0.81095 0.81953 0.82264 0.83712 0.86319 0.87620 0.88514 0.89059 0.90798 0.92442 0.93260 0.93878 0.97328 0.99111 1.01212 1.03180 1.03396 1.06147 1.09057 1.13451 1.17994 1.18761 1.22151 1.23739 1.30437 1.35668 1.37419 1.43028 1.44713 1.53711 1.56568 1.70724 1.74019 1.77625 22.21829 22.25268 22.44005 22.48378 22.52678 22.53469 22.54362 22.58078 22.61734 22.65818 22.69172 22.72918 22.74227 31.34134 41.44494 41.44751 41.53052 41.53732 41.55219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000292066 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14279999999985 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2587.inp" -scrdir="/scratch/" chk=000292066-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292066 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000778 0.000128 0.005821 0.001471 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.906169e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.0168436814 208 492 208 67 67 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.423460 0.000000 6.485320 2.323271 0.000000 6.396590 10.652067 11.548893 0.000000 6.360695 11.565353 12.321560 2.282930 0.000000 5.668821 10.531110 11.320881 1.292937 1.292712 0.000000 1.417708 5.027558 5.111895 7.145560 7.436540 6.602188 0.000000 1.406637 7.174487 7.523523 5.004923 5.005880 4.266507 2.472099 0.000000 4.223589 2.403245 2.441820 9.264168 9.931839 8.963668 2.809715 5.169413 0.000000 2.397589 4.854137 4.305287 8.317988 8.623381 7.794395 1.412733 3.636037 2.450952 0.000000 2.484049 4.184133 4.891775 7.088218 7.597458 6.684788 1.415389 3.044762 2.452514 2.467394 0.000000 2.487719 7.023823 7.574435 4.179240 4.808164 3.779659 2.997811 1.418230 5.255664 4.147551 3.178745 0.000000 2.383937 8.433793 8.789728 4.804128 4.178300 3.776614 3.680259 1.416225 6.435175 4.775448 4.254631 2.469283 0.000000 4.191419 9.285591 9.963375 2.377048 2.376684 1.477835 5.146864 2.788677 7.593706 6.337798 5.320700 2.432168 2.427657 0.000000 3.691736 3.708636 2.900285 9.300873 9.796766 8.892338 2.430079 4.846230 1.419921 1.405925 2.836256 5.145004 6.058079 7.463425 0.000000 3.748861 2.776497 3.709942 8.225010 8.912125 7.942908 2.431567 4.422598 1.419125 2.834484 1.407654 4.405237 5.659559 6.626221 2.456142 0.000000 3.748440 8.177910 8.882946 2.773632 3.650753 2.492203 4.389635 2.436125 6.575631 5.549533 4.440036 1.406081 2.837875 1.413002 6.536658 5.629975 0.000000 3.681649 9.416730 9.939354 3.652691 2.774793 2.493863 4.881985 2.438006 7.551896 6.033553 5.264997 2.844999 1.404157 1.414300 7.277260 6.657894 2.470117 0.000000 5.706769 1.404734 1.254867 10.532150 11.324083 10.317443 4.294156 6.637939 1.484996 3.791808 3.825298 6.631272 7.912157 8.985305 2.492800 2.540275 7.904783 9.006342 0.000000 2.583907 5.842155 4.991538 8.581324 8.727545 7.980682 2.167320 3.851996 3.452925 1.093382 3.446999 4.520017 4.818712 6.530120 2.188165 3.927473 5.869897 6.103101 4.679499 0.000000 2.746568 4.828992 5.853069 6.379967 6.877075 5.983156 2.185427 2.841057 3.446445 3.456876 1.094036 2.855853 3.893876 4.699767 3.930001 2.177214 3.902740 4.716921 4.714172 4.344647 0.000000 2.760143 6.213656 6.763099 4.839173 5.778348 4.661861 2.749663 2.187528 4.542221 3.748543 2.771499 1.093343 3.459314 3.427187 4.531757 3.767111 2.172174 3.938131 5.833266 4.259719 2.669368 0.000000 2.564461 8.747651 8.959978 5.786593 4.859507 4.674047 3.919955 2.167232 6.674584 4.864100 4.637985 3.447718 1.093213 3.432318 6.182206 6.008045 3.930604 2.183970 8.148027 4.777683 4.386212 4.346142 0.000000 4.576153 4.051100 2.566495 10.247062 10.738588 9.842402 3.431834 5.781389 2.169934 2.181268 3.930530 6.100151 6.955827 8.412875 1.094517 3.439622 7.487268 8.199350 2.670761 2.543736 5.024266 5.466509 7.013858 0.000000 4.650671 2.409703 4.011355 8.467297 9.274184 8.282532 3.428855 5.141400 2.173718 3.927437 2.175479 4.971783 6.328092 7.063710 3.442015 1.093106 6.046902 7.204064 2.757413 5.020476 2.515283 4.322868 6.732221 4.333165 0.000000 4.661891 8.375493 9.191124 2.427249 3.972206 2.688832 5.102413 3.439159 6.979213 6.204613 4.993634 2.184569 3.930372 2.169212 7.055065 6.022680 1.092963 3.449467 8.204654 6.585633 4.451075 2.525055 5.023274 7.986805 6.321619 0.000000 4.567414 10.407576 10.923787 3.975339 2.430103 2.691699 5.833587 3.441202 8.536528 6.952446 6.240461 3.937313 2.185516 2.170685 8.228912 7.640840 3.449421 1.092739 9.997685 6.949305 5.663278 5.030447 2.548514 9.131825 8.172723 4.333549 0.000000 7.378041 0.994524 2.386604 11.580774 12.542693 11.494776 5.972740 8.155512 3.257535 5.687733 5.174831 7.988294 9.420650 10.261944 4.445188 3.767400 9.132373 10.408457 1.965149 6.623262 5.819352 7.148662 9.720868 4.594915 3.372202 9.290932 11.401383 0.000000 C13H9NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14279999999985 AuxInfo=1/0/N:15,16,17,18,10,11,12,13,9,14,7,8,19,6,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28OOO1O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;s4s5;s1;s1;;s7;s7;s8;s8;s6;s9s10;s9s11;s12s14;s13s14;s2s3s9;s10;s11;s12;s13;s15;s16;s17;s18;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2089507 0.1257356 0.1179922 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= 8778 NPrTT= 46179 LenC2= 7233 LenP2D= 23902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.49D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -930.003951503515 -930.012373949012 -0.008422445498 -927.641172044682 2.371201904331 -930.185911254657 -2.544739209975 -930.356995769760 -0.171084515103 -930.075612211815 0.281383557945 -930.382420965398 -0.306808753583 -930.414025150078 -0.031604184680 -930.439830867013 -0.025805716935 -930.442678712049 -0.002847845036 -930.442812811712 -0.000134099662 -930.442828216309 -0.000015404597 -930.442829849511 -0.000001633202 -930.442787815287 0.000042034223 -930.442741980285 0.000045835003 -930.442793489754 -0.000051509470 -930.442795719253 -0.000002229498 -930.442795945331 -0.000000226078 -930.442796166854 -0.000000221523 -930.442796184905 -0.000000018051 -930.442796186151 -0.000000001246 -930.442796186309 -0.000000000158 -930.442796186334 -0.000000000025 -930.442796186380 -0.000000000046 -930.442796186 24 9.262460643980e+02 -4.684593875278e+03 1.572888171012e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 402653184 MDV= 166264235 LenX= 166264235 LenY= 166220530 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810821. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 9.59D+02 2.11D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 3.67D+02 3.81D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.22D+00 1.22D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.60D-03 4.26D-03. 78 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 3.59D-07 7.41D-05. 19 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 2.84D-11 4.67D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 5.85D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.154 -1.924 150.563 16.922 0.660 92.264 584.425 -8.957 368.826 63.164 19.772 186.426 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1586.600S 2018-04-10T11:25:23.000+02:00 -18.84332 -18.82233 -18.80251 -18.80241 -18.77688 -14.21412 -10.05075 -10.01384 -10.00687 -9.98352 -9.95349 -9.95219 -9.94971 -9.94954 -9.94663 -9.94404 -9.94339 -9.94235 -9.94005 -1.11152 -1.02728 -1.02554 -0.95608 -0.94666 -0.83227 -0.81550 -0.75828 -0.72795 -0.72151 -0.71517 -0.66296 -0.61987 -0.60146 -0.58842 -0.57080 -0.54838 -0.52933 -0.49999 -0.49068 -0.47372 -0.47181 -0.45694 -0.43757 -0.43561 -0.43111 -0.42103 -0.41939 -0.41328 -0.41210 -0.40743 -0.39398 -0.38139 -0.37509 -0.35713 -0.35256 -0.34289 -0.32731 -0.32452 -0.28811 -0.27528 -0.26764 -0.26462 -0.26248 -0.25985 -0.24677 -0.24113 -0.23301 -0.14163 -0.10603 -0.08120 -0.06971 -0.05429 -0.01575 0.02685 0.03540 0.05101 0.06505 0.07538 0.08275 0.09745 0.11846 0.12101 0.12562 0.12893 0.13282 0.13627 0.14048 0.14847 0.15439 0.16869 0.17907 0.18714 0.19700 0.20052 0.22194 0.23407 0.24141 0.24472 0.24959 0.26207 0.26258 0.28273 0.29188 0.29827 0.30081 0.30903 0.31158 0.31476 0.32162 0.32705 0.33231 0.33857 0.34905 0.35376 0.36029 0.36593 0.37070 0.37454 0.38081 0.38700 0.38807 0.39188 0.40197 0.40595 0.41227 0.42225 0.43589 0.44600 0.45835 0.46420 0.48170 0.50091 0.50696 0.52392 0.53134 0.54957 0.55931 0.57522 0.59054 0.59682 0.59943 0.60809 0.61651 0.62707 0.63854 0.64399 0.65737 0.67227 0.67727 0.67972 0.69627 0.72448 0.74963 0.78683 0.79973 0.81096 0.81953 0.82264 0.83712 0.86318 0.87620 0.88515 0.89059 0.90798 0.92442 0.93261 0.93877 0.97328 0.99110 1.01211 1.03179 1.03397 1.06147 1.09056 1.13449 1.17994 1.18760 1.22151 1.23739 1.30437 1.35667 1.37419 1.43029 1.44713 1.53711 1.56568 1.70724 1.74018 1.77625 22.21829 22.25268 22.44005 22.48377 22.52678 22.53469 22.54362 22.58078 22.61734 22.65818 22.69172 22.72917 22.74227 31.34134 41.44494 41.44751 41.53052 41.53732 41.55219 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C C C H H H H H H H H H -0.285505 -0.441546 -0.246458 -0.211478 -0.211445 0.022646 0.347424 0.344006 0.255066 -0.370281 -0.348335 -0.318946 -0.350541 0.381787 -0.324406 -0.306994 -0.343831 -0.329899 0.115952 0.267801 0.274056 0.279265 0.271281 0.279000 0.280792 0.289921 0.292052 0.388615 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O O N C C C C C C C C C C C C C -0.285505 -0.052931 -0.246458 -0.211478 -0.211445 0.022646 0.347424 0.344006 0.255066 -0.102480 -0.074279 -0.039681 -0.079260 0.381787 -0.045406 -0.026201 -0.053910 -0.037847 0.115952 0.00000 -1.46356990e+00 2.79803637e-01 3.66143534e-01 3.24153710e+02 -1.92404384e+00 1.50562577e+02 1.69224607e+01 6.60390333e-01 9.22641843e+01 -8.4659 -2.8874 -0.0007 -0.0004 -0.0002 3.8494 22.1141 33.3507 43.8210 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.0999 33.3191 43.8162 71.8495 81.2563 107.1027 117.2299 178.2201 191.0939 247.0079 283.1899 293.2590 345.4588 373.5465 413.0985 418.7915 441.7426 479.8004 487.3541 494.9947 508.1423 582.6300 592.2934 609.3483 622.7454 641.7200 663.7772 681.7690 697.4566 730.4090 751.0292 761.3338 796.4054 830.4040 845.2468 853.8281 861.3735 870.4479 979.2842 984.5689 989.8973 993.7417 997.0574 999.5911 1019.8129 1094.4392 1107.3764 1113.8074 1147.5551 1157.2707 1167.5435 1190.4470 1219.5223 1231.5324 1286.6515 1296.0098 1323.1235 1358.1769 1380.4884 1405.8680 1417.6361 1428.7165 1471.2548 1489.2693 1582.0035 1593.6567 1601.5313 1619.6512 1645.1089 3158.5692 3159.8608 3167.2629 3172.0913 3179.3186 3184.3241 3187.3648 3191.8008 3533.3746 7.2010 7.8348 7.9000 6.8056 5.8558 8.3264 6.4780 8.2106 9.5080 7.0830 6.2990 5.9385 8.5904 7.8814 2.9366 3.0297 5.8267 5.3084 3.1726 4.1098 7.0894 2.7836 1.7124 4.8516 6.8533 7.1381 4.8243 4.0026 4.9699 4.9140 5.5465 5.8125 7.4557 1.2857 1.3235 1.9843 2.9024 1.7027 1.3442 1.3329 1.3499 1.3577 3.0154 4.0903 2.7620 3.2326 1.2525 1.2954 1.7831 1.8897 1.4898 1.5456 4.9319 5.1080 1.2773 1.3142 2.6754 7.7153 6.6767 10.2401 4.0406 4.1464 2.4447 2.6464 7.8677 7.4649 6.8632 6.6092 8.7270 1.0897 1.0892 1.0892 1.0895 1.0967 1.0968 1.0961 1.0974 1.0642 0.0021 0.0051 0.0089 0.0207 0.0228 0.0563 0.0525 0.1537 0.2046 0.2546 0.2976 0.3009 0.6040 0.6479 0.2953 0.3131 0.6699 0.7200 0.4440 0.5933 1.0785 0.5567 0.3539 1.0614 1.5659 1.7319 1.2524 1.0961 1.4244 1.5446 1.8432 1.9850 2.7862 0.5223 0.5571 0.8523 1.2688 0.7601 0.7595 0.7613 0.7793 0.7900 1.7662 2.4080 1.6925 2.2813 0.9049 0.9468 1.3835 1.4911 1.1966 1.2905 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