Gaussian 09 GINC-KIMIK2027 CBGUSER 000080450 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1414.inp" -scrdir="/scratch/" chk=000080450.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 15 15 15 14 5 5 8 14 22 13 7 8 16 17 9 10 18 19 11 20 12 21 13 23 13 24 15 25 26 27 1.2282 1.2548 1.2548 1.4384 1.3881 1.0161 1.42 1.4913 1.5338 1.0976 1.0982 1.3947 1.3949 1.0955 1.0956 1.3948 1.087 1.3949 1.0869 1.3949 1.0871 1.3949 1.0871 1.5052 1.0935 1.0933 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 14 2 2 3 7 7 7 8 8 16 6 6 9 4 4 4 6 6 18 7 7 11 7 7 12 9 9 13 10 10 13 5 5 11 1 1 4 14 14 14 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 22 22 3 13 13 8 16 17 16 17 17 9 10 10 6 18 19 18 19 19 11 20 20 12 21 21 13 23 23 13 24 24 11 12 12 4 15 15 25 26 27 26 27 27 123.3971 117.6683 118.9343 122.0295 118.9832 118.9874 113.5675 109.5781 109.399 108.9243 109.6444 105.4054 120.0129 119.9853 120.0018 112.3287 109.0562 107.1692 109.5007 110.6441 108.021 120.0026 120.7939 119.2033 120.0004 120.6849 119.3146 120.0041 117.9748 122.0211 119.9958 117.9763 122.0279 120.0028 120.0018 119.9953 125.6686 121.847 112.4756 109.6795 109.4649 110.2846 109.2703 108.6352 109.4864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 22 22 22 8 8 22 22 2 2 3 3 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 10 10 6 6 9 9 7 7 20 20 7 7 21 21 9 9 23 23 10 10 24 24 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 8 8 8 8 8 8 14 14 14 14 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 15 6 18 19 6 18 19 1 15 1 15 11 12 11 12 9 10 9 10 9 10 4 18 19 4 18 19 4 18 19 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 5 12 5 12 5 11 5 11 25 26 27 25 26 27 89.9989 -31.5799 -148.2782 -90.2072 148.2139 31.5157 0.0027 178.9333 -179.7887 -0.8581 -0.0115 -179.967 179.9813 0.0258 -89.9629 90.0036 147.9854 -32.0482 32.8881 -147.1454 60.8785 -177.7968 -58.8412 -176.7076 -55.383 63.5727 -61.8373 59.4873 178.443 179.9716 -0.1692 0.0051 179.8643 -179.9645 -0.1066 0.002 179.8598 -0.0114 179.9789 -179.8728 0.1175 -0.0029 179.9511 -179.8627 0.0913 -179.9451 0.0104 0.0651 -179.9794 179.9522 -0.0033 0.0001 -179.9554 -13.4625 106.415 -133.0658 167.5602 -72.5623 47.957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5887 LenP2D= 19898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 5.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00130 0.00323 0.00800 0.01194 0.01425 0.01650 0.01942 0.02130 0.02150 0.02155 0.02156 0.02157 0.02165 0.02170 0.02324 0.04020 0.04189 0.04315 0.05472 0.05603 0.06908 0.08040 0.09113 0.09739 0.10292 0.12866 0.12996 0.14980 0.15998 0.15999 0.16019 0.16082 0.16101 0.16362 0.16770 0.21708 0.21854 0.21999 0.22557 0.22890 0.23911 0.24945 0.25000 0.25001 0.25025 0.25777 0.27442 0.29503 0.31915 0.33793 0.33908 0.33984 0.34202 0.34309 0.34485 0.34729 0.34859 0.35149 0.35151 0.35175 0.35335 0.40260 0.41482 0.42258 0.42705 0.45231 0.46357 0.46471 0.46616 0.48354 0.50400 0.78742 0.81483 0.88651 RFO step: Lambda=-7.63837866D-08. 1 2 0.00100762 0.00000063 0.00000050 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.39899 2.44204 2.44209 2.77685 2.62477 1.92808 2.80052 2.86378 2.95244 2.09088 2.08673 2.68683 2.68747 2.08644 2.08795 2.66180 2.07008 2.66020 2.07177 2.66860 2.06594 2.66956 2.06585 2.88347 2.08472 2.08615 2.08610 2.11569 2.07966 2.08660 2.16310 2.06016 2.05992 1.96790 1.92721 1.93951 1.87390 1.87532 1.87617 2.10609 2.10818 2.06828 1.98117 1.87805 1.89539 1.88386 1.92415 1.89927 2.11577 2.07977 2.08755 2.11671 2.08374 2.08268 2.06971 2.12958 2.08388 2.06912 2.13034 2.08371 2.07845 2.07796 2.12676 2.12043 2.14064 2.02206 1.90580 1.90198 1.98322 1.86928 1.90279 1.89741 1.44532 -0.63803 -2.69119 -1.64255 2.55728 0.50412 -0.00122 3.12874 3.08644 -0.06678 0.00897 -3.13776 -3.13492 0.00153 -1.59462 1.50785 2.59242 -0.58830 0.51208 -2.66864 1.09969 -3.10346 -1.03109 -3.05694 -0.97691 1.09546 -1.04332 1.03671 3.10908 3.09983 -0.05689 -0.00351 3.12295 -3.10029 0.05203 0.00301 -3.12786 -0.00065 3.13497 -3.12705 0.00858 0.00163 -3.13515 3.13250 -0.00428 -3.14134 0.00554 0.00606 -3.13024 3.14085 -0.00602 -0.00541 3.13089 -0.94653 1.08988 -3.07476 2.20684 -2.03994 0.07861 -0.00003 -0.00007 -0.00007 0.00000 0.00003 0.00002 0.00008 0.00005 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 -0.00003 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00003 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00004 -0.00004 -0.00003 0.00005 0.00001 0.00010 0.00004 0.00007 0.00001 0.00002 0.00004 0.00001 -0.00001 0.00004 0.00003 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00009 0.00001 0.00007 -0.00005 0.00016 -0.00015 -0.00003 0.00002 -0.00002 -0.00001 -0.00008 0.00002 -0.00002 0.00000 0.00008 0.00001 -0.00001 0.00004 -0.00004 -0.00002 -0.00001 0.00004 0.00010 -0.00004 -0.00007 0.00000 0.00005 -0.00005 0.00001 0.00002 -0.00003 0.00005 -0.00010 0.00006 0.00004 -0.00010 0.00007 0.00003 0.00003 -0.00006 0.00008 -0.00009 0.00001 0.00006 -0.00010 0.00014 -0.00034 0.00011 0.00010 0.00011 0.00000 0.00007 0.00058 0.00047 0.00054 0.00084 0.00040 0.00036 -0.00008 0.00036 0.00040 0.00005 0.00008 0.00088 0.00081 0.00093 0.00086 0.00092 0.00085 0.00011 0.00016 0.00011 0.00008 0.00012 0.00007 0.00013 0.00017 0.00012 -0.00009 -0.00003 -0.00002 0.00004 0.00008 0.00005 0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00006 -0.00003 0.00003 0.00000 0.00007 -0.00003 -0.00007 0.00002 -0.00002 0.00002 0.00006 -0.00004 0.00000 0.00003 -0.00040 -0.00025 0.00047 0.00004 0.00019 -0.00004 -0.00005 -0.00006 -0.00001 -0.00002 0.00003 0.00011 0.00010 -0.00002 -0.00001 -0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00008 0.00001 -0.00006 0.00006 0.00003 -0.00010 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00005 0.00002 0.00001 -0.00009 0.00010 -0.00007 -0.00003 0.00001 0.00010 0.00000 0.00009 -0.00013 -0.00007 0.00000 0.00007 -0.00008 0.00001 -0.00001 0.00000 0.00002 -0.00007 0.00005 0.00002 -0.00008 0.00006 0.00001 0.00001 -0.00003 0.00008 0.00002 -0.00009 -0.00004 0.00010 -0.00005 -0.00009 -0.00003 0.00011 0.00072 0.00053 0.00056 0.00094 0.00075 0.00078 -0.00015 0.00027 -0.00036 0.00005 0.00053 0.00046 0.00049 0.00042 0.00010 0.00030 0.00007 0.00027 0.00016 0.00037 -0.00011 0.00009 -0.00001 -0.00011 0.00008 -0.00001 -0.00019 0.00000 -0.00010 0.00017 0.00002 -0.00003 -0.00018 -0.00025 -0.00029 -0.00005 -0.00009 0.00001 0.00001 0.00016 0.00016 0.00014 -0.00001 0.00018 0.00004 0.00000 0.00008 0.00001 0.00008 -0.00008 -0.00015 0.00006 -0.00001 -0.00114 -0.00121 -0.00103 -0.00156 -0.00163 -0.00145 -0.00006 -0.00009 -0.00010 -0.00004 0.00004 0.00004 0.00021 0.00015 0.00005 0.00000 0.00001 0.00008 -0.00001 0.00000 0.00001 0.00006 0.00000 0.00007 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00007 0.00009 0.00007 -0.00011 0.00022 -0.00013 -0.00013 0.00002 -0.00001 -0.00001 -0.00006 -0.00001 0.00003 0.00002 0.00010 -0.00008 0.00009 -0.00002 -0.00006 -0.00001 0.00009 0.00003 0.00020 -0.00017 -0.00014 0.00000 0.00012 -0.00012 0.00002 0.00002 -0.00004 0.00007 -0.00018 0.00011 0.00006 -0.00018 0.00013 0.00004 0.00004 -0.00008 0.00016 -0.00007 -0.00008 0.00002 0.00000 0.00009 -0.00044 0.00008 0.00021 0.00083 0.00053 0.00063 0.00152 0.00122 0.00132 0.00069 0.00067 0.00000 -0.00003 0.00089 0.00086 0.00054 0.00050 0.00098 0.00111 0.00100 0.00113 0.00109 0.00122 0.00000 0.00024 0.00010 -0.00003 0.00021 0.00006 -0.00007 0.00017 0.00002 0.00008 -0.00001 -0.00005 -0.00014 -0.00017 -0.00025 -0.00004 -0.00012 0.00006 0.00001 0.00015 0.00010 0.00011 0.00002 0.00018 0.00010 -0.00003 0.00001 0.00003 0.00006 -0.00006 -0.00009 0.00002 -0.00001 -0.00110 -0.00161 -0.00129 -0.00108 -0.00159 -0.00126 2.39893 2.44195 2.44199 2.77682 2.62481 1.92812 2.80072 2.86393 2.95249 2.09089 2.08674 2.68691 2.68746 2.08643 2.08796 2.66186 2.07008 2.66026 2.07178 2.66859 2.06595 2.66954 2.06585 2.88354 2.08481 2.08622 2.08599 2.11591 2.07954 2.08647 2.16312 2.06015 2.05991 1.96785 1.92720 1.93955 1.87392 1.87542 1.87608 2.10618 2.10815 2.06822 1.98116 1.87813 1.89542 1.88405 1.92398 1.89914 2.11577 2.07989 2.08743 2.11674 2.08376 2.08264 2.06978 2.12941 2.08399 2.06918 2.13016 2.08384 2.07849 2.07801 2.12668 2.12059 2.14056 2.02197 1.90582 1.90198 1.98331 1.86884 1.90287 1.89762 1.44615 -0.63750 -2.69056 -1.64103 2.55850 0.50544 -0.00053 3.12941 3.08644 -0.06681 0.00986 -3.13691 -3.13438 0.00204 -1.59364 1.50896 2.59342 -0.58717 0.51317 -2.66742 1.09970 -3.10322 -1.03100 -3.05697 -0.97670 1.09552 -1.04339 1.03688 3.10910 3.09992 -0.05691 -0.00356 3.12281 -3.10046 0.05179 0.00297 -3.12797 -0.00059 3.13498 -3.12689 0.00868 0.00174 -3.13513 3.13269 -0.00418 -3.14136 0.00555 0.00609 -3.13018 3.14080 -0.00612 -0.00539 3.13088 -0.94764 1.08826 -3.07605 2.20576 -2.04153 0.07735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000018 0.003794 0.001008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.178592e-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 2 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 14 15 15 15 14 5 5 8 14 22 13 7 8 16 17 9 10 18 19 11 20 12 21 13 23 13 24 15 25 26 27 1.2695 1.2923 1.2923 1.4694 1.389 1.0203 1.482 1.5154 1.5624 1.1064 1.1043 1.4218 1.4221 1.1041 1.1049 1.4086 1.0954 1.4077 1.0963 1.4122 1.0932 1.4127 1.0932 1.5259 1.1032 1.1039 1.1039 -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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 8 8 14 2 2 3 7 7 7 8 8 16 6 6 9 4 4 4 6 6 18 7 7 11 7 7 12 9 9 13 10 10 13 5 5 11 1 1 4 14 14 14 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 22 22 3 13 13 8 16 17 16 17 17 9 10 10 6 18 19 18 19 19 11 20 20 12 21 21 13 23 23 13 24 24 11 12 12 4 15 15 25 26 27 26 27 27 121.22 119.1559 119.5531 123.9368 118.0385 118.0246 112.7526 110.4208 111.126 107.3666 107.448 107.4963 120.6699 120.7896 118.5036 113.5128 107.6041 108.598 107.937 110.2455 108.8204 121.2247 119.1618 119.6079 121.2786 119.3897 119.3288 118.5856 122.0162 119.3974 118.552 122.0597 119.3878 119.0863 119.0586 121.8544 121.4917 122.6495 115.8553 109.1942 108.9753 113.6301 107.1016 109.022 108.7137 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 22 22 22 8 8 22 22 2 2 3 3 8 8 16 16 17 17 7 7 7 16 16 16 17 17 17 6 6 10 10 6 6 9 9 7 7 20 20 7 7 21 21 9 9 23 23 10 10 24 24 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 8 8 8 8 8 8 14 14 14 14 13 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 15 6 18 19 6 18 19 1 15 1 15 11 12 11 12 9 10 9 10 9 10 4 18 19 4 18 19 4 18 19 11 20 11 20 12 21 12 21 13 23 13 23 13 24 13 24 5 12 5 12 5 11 5 11 25 26 27 25 26 82.8108 -36.5566 -154.1938 -94.1113 146.5213 28.8841 -0.0699 179.2636 176.8402 -3.8263 0.5137 -179.7807 -179.6179 0.0878 -91.3649 86.3932 148.5346 -33.7073 29.34 -152.9019 63.0077 -177.8152 -59.0773 -175.1498 -55.9727 62.7652 -59.7779 59.3992 178.1371 177.6074 -3.2597 -0.2011 178.9319 -177.6333 2.9814 0.1724 -179.2129 -0.0375 179.6205 -179.1666 0.4914 0.0936 -179.631 179.4793 -0.2453 -179.9854 0.3175 0.3474 -179.3497 179.9577 -0.3452 -0.3102 179.387 -54.2323 62.4454 -176.171 126.4426 -116.8797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.572037 0.000000 9.201434 2.195270 0.000000 2.328829 6.895233 7.256159 0.000000 8.254424 1.254823 1.254790 6.426827 0.000000 3.582711 6.403826 6.403871 2.469370 5.701019 0.000000 4.585253 4.941203 4.941347 3.005369 4.209761 1.491258 0.000000 2.903075 7.147539 7.147736 1.438351 6.468200 1.533819 2.530914 0.000000 4.656780 4.121827 4.721625 3.252653 3.714262 2.499955 1.394715 3.359302 0.000000 5.830419 4.721619 4.121993 4.024727 3.714309 2.499775 1.394911 3.359439 2.415909 0.000000 5.942675 2.727754 3.569960 4.392446 2.437837 3.781660 2.415846 4.587505 1.394827 2.789678 0.000000 6.901098 3.569962 2.727808 4.991284 2.437836 3.781671 2.416091 4.587682 2.789787 1.394945 2.416026 0.000000 6.948801 2.306009 2.306031 5.143969 1.419975 4.281044 2.789786 5.091829 2.416041 2.416053 1.394920 1.394932 0.000000 1.228211 7.691775 8.334124 1.388078 7.391226 3.333602 4.027503 2.488687 3.991425 5.220899 5.165150 6.164916 6.141374 0.000000 2.392746 7.694390 8.607907 2.406241 7.596058 4.585087 4.933830 3.782580 4.548280 6.088798 5.455365 6.793273 6.518576 1.505236 0.000000 4.326229 6.984406 6.703214 3.397298 6.156440 1.097566 2.127306 2.156203 3.344012 2.635380 4.501090 4.002955 4.762501 4.253277 5.591478 0.000000 3.141814 6.701815 6.981010 2.746089 6.154031 1.098244 2.125545 2.165950 2.636611 3.339812 4.002700 4.497296 4.760198 3.157042 4.416348 1.746772 0.000000 2.611724 8.202274 8.191767 2.073156 7.524085 2.162089 3.461887 1.095525 4.299276 4.276877 5.593803 5.576694 6.131826 2.631478 4.070750 2.452227 2.489734 0.000000 3.856827 7.155774 6.881662 2.049252 6.358821 2.176633 2.793049 1.095559 3.786260 3.177888 4.813460 4.351190 5.046619 3.298784 4.406364 2.522272 3.079238 1.772860 0.000000 3.986191 4.769751 5.676322 3.046813 4.582015 2.720707 2.163083 3.434115 1.086954 3.406233 2.146268 3.876664 3.395630 3.408819 3.876640 3.688622 2.462414 4.231911 4.106479 0.000000 6.150399 5.677199 4.771501 4.391004 4.583167 2.718392 2.162035 3.430583 3.405397 1.086860 3.876480 2.147492 3.396341 5.639435 6.651175 2.456675 3.682089 4.187718 3.044804 4.312339 0.000000 3.209228 6.323948 6.696857 1.016058 5.886498 3.007743 3.077385 2.111511 3.159411 3.914499 4.043101 4.657078 4.711676 2.079380 2.505877 3.953431 3.441009 2.934148 2.299618 3.112844 4.380727 0.000000 6.294468 2.460581 3.946327 4.945717 2.699006 4.632177 3.386891 5.369011 2.133032 3.876270 1.087081 3.414369 2.176149 5.506408 5.548040 5.429015 4.677536 6.345242 5.682965 2.435122 4.963126 4.556861 0.000000 7.855543 3.946475 2.460776 5.877121 2.699129 4.632153 3.387189 5.368962 3.876412 2.133181 3.414442 1.087116 2.176259 7.116567 7.757947 4.676749 5.424518 6.317880 4.968693 4.963358 2.437081 5.508731 4.336205 0.000000 2.533279 8.359136 9.434932 3.326358 8.362252 5.283145 5.712000 4.602251 5.223572 6.953400 6.137263 7.663642 7.306771 2.137801 1.093539 6.268046 4.913561 4.740032 5.340690 4.392345 7.540007 3.560684 6.107727 8.666332 0.000000 3.016200 8.234292 9.026946 2.770627 8.092522 5.183727 5.540780 4.124420 5.286582 6.557616 6.123506 7.249297 7.056862 2.134923 1.093326 6.135872 5.184716 4.363536 4.534962 4.757799 7.032669 2.690655 6.262656 8.138303 1.783351 0.000000 3.164898 6.732487 7.784714 2.601517 6.732097 4.571434 4.583880 4.002029 3.955528 5.696904 4.660709 6.207373 5.758875 2.145633 1.093808 5.646413 4.450359 4.539327 4.557576 3.310764 6.397626 2.380160 4.634451 7.186139 1.776700 1.785955 0.000000 1.3469965 0.2612484 0.2327126 -10.00690 -9.97602 -9.95018 -9.94456 -9.94110 -9.94094 -9.93445 -9.93324 -9.91708 -9.90227 -1.14602 -0.97520 -0.97298 -0.86697 -0.83676 -0.77620 -0.72366 -0.71788 -0.68572 -0.64457 -0.59124 -0.58916 -0.55225 -0.54209 -0.49893 -0.49226 -0.48013 -0.46283 -0.45020 -0.43453 -0.42878 -0.42590 -0.42046 -0.41055 -0.40181 -0.38298 -0.36807 -0.35619 -0.35189 -0.34866 -0.33238 -0.32855 -0.31940 -0.27263 -0.26357 -0.26217 -0.26158 -0.23542 -0.22928 -0.21189 -0.13422 -0.07002 -0.04462 -0.02168 0.03671 0.06311 0.07233 0.08681 0.09552 0.09877 0.11360 0.11849 0.12321 0.13376 0.13915 0.14457 0.15466 0.15743 0.15851 0.16711 0.17476 0.17715 0.19982 0.20378 0.21872 0.22871 0.23473 0.23756 0.24399 0.25537 0.26618 0.28873 0.29600 0.29970 0.30552 0.30828 0.31660 0.31808 0.33386 0.34532 0.35172 0.35409 0.35988 0.37474 0.38347 0.39252 0.39633 0.40468 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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 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 -18.79501 -18.79498 -18.74122 -14.21626 -14.03291 -10.00690 -9.97602 -9.95018 -9.94456 -9.94110 -9.94094 -9.93445 -9.93324 -9.91708 -9.90227 -1.14602 -0.97520 -0.97298 -0.86697 -0.83676 -0.77620 -0.72366 -0.71788 -0.68572 -0.64457 -0.59124 -0.58916 -0.55225 -0.54209 -0.49893 -0.49226 -0.48013 -0.46283 -0.45020 -0.43453 -0.42878 -0.42590 -0.42046 -0.41055 -0.40181 -0.38298 -0.36807 -0.35619 -0.35189 -0.34866 -0.33238 -0.32855 -0.31940 -0.27263 -0.26357 -0.26217 -0.26158 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AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.570863 0.000000 9.190295 2.281369 0.000000 2.320136 7.005933 7.360416 0.000000 8.239948 1.292272 1.292297 6.532612 0.000000 3.399728 6.525822 6.525859 2.536157 5.818091 0.000000 4.453116 5.041654 5.041218 3.088357 4.303375 1.515450 0.000000 2.819156 7.238657 7.221616 1.469447 6.547674 1.562362 2.563002 0.000000 4.579246 4.185220 4.805067 3.367248 3.779869 2.552705 1.421811 3.427696 0.000000 5.721193 4.804487 4.183754 4.091771 3.778942 2.554510 1.422148 3.384702 2.444162 0.000000 5.885888 2.777504 3.652949 4.489804 2.495026 3.852664 2.466168 4.651129 1.408563 2.831037 0.000000 6.820656 3.653284 2.776891 5.061351 2.495106 3.853552 2.466380 4.619036 2.831926 1.407716 2.468916 0.000000 6.867438 2.380472 2.380321 5.204000 1.481969 4.336209 2.821406 5.117502 2.425228 2.424514 1.412165 1.412672 0.000000 1.269490 7.762125 8.410212 1.388970 7.460062 3.308885 4.031609 2.490851 4.027798 5.234912 5.202289 6.193290 6.156494 0.000000 2.455601 7.890171 8.825896 2.471040 7.798751 4.645964 5.053956 3.852995 4.697692 6.225146 5.615482 6.956098 6.670005 1.525868 0.000000 4.122801 7.139690 6.853941 3.451251 6.304314 1.106448 2.165850 2.167294 3.410837 2.715559 4.596395 4.101259 4.846854 4.222688 5.640539 0.000000 2.861949 6.857201 7.152051 2.765012 6.312282 1.104251 2.173070 2.166781 2.706120 3.430910 4.098235 4.613555 4.854698 3.058332 4.382204 1.782765 0.000000 2.515167 8.301743 8.277043 2.087979 7.613959 2.173131 3.490409 1.104094 4.364679 4.311327 5.660394 5.618619 6.166225 2.622456 4.092920 2.441684 2.464756 0.000000 3.830062 7.231819 6.921019 2.101351 6.413841 2.203742 2.818462 1.104895 3.851333 3.174360 4.870476 4.349338 5.052247 3.347804 4.542538 2.522550 3.089748 1.796359 0.000000 3.925037 4.844487 5.776165 3.189217 4.661967 2.751304 2.177016 3.515741 1.095437 3.436118 2.169954 3.927265 3.420455 3.466319 4.035106 3.725336 2.486982 4.302975 4.193737 0.000000 6.027097 5.774329 4.839846 4.446953 4.659192 2.758389 2.180540 3.442739 3.438481 1.096336 3.927330 2.166917 3.418959 5.647020 6.776524 2.518012 3.757364 4.208683 3.023624 4.342621 0.000000 3.226164 6.469055 6.836736 1.020299 6.029388 3.120362 3.222467 2.158967 3.330620 4.032912 4.191488 4.774349 4.819594 2.090030 2.604371 4.055820 3.504507 2.959349 2.373574 3.308992 4.486555 0.000000 6.328237 2.431348 3.974077 5.100443 2.691130 4.744416 3.466757 5.483532 2.193634 3.923915 1.093248 3.448505 2.169110 5.616812 5.778161 5.556740 4.820414 6.465361 5.783963 2.529512 5.020158 4.750820 0.000000 7.803227 3.973894 2.430274 5.965957 2.690869 4.745846 3.467116 5.435730 3.924754 2.193280 3.448315 1.093202 2.169424 7.166927 7.934716 4.829372 5.578232 6.401167 5.002207 5.020064 2.525172 5.633658 4.332424 0.000000 2.747511 7.844144 9.017046 3.227447 7.896921 5.010029 5.338214 4.518221 4.749500 6.609657 5.615866 7.271993 6.820282 2.156882 1.103184 6.033069 4.542548 4.762501 5.325029 3.899872 7.263031 3.407862 5.612398 8.303716 0.000000 2.793458 8.947782 9.837977 3.167798 8.843407 5.444629 6.007398 4.463674 5.762190 7.143407 6.700858 7.931427 7.714854 2.154624 1.103941 6.358469 5.183627 4.491630 5.096411 5.111260 7.601979 3.346557 6.873165 8.878893 1.775376 0.000000 3.370798 7.291076 8.229385 2.586622 7.232801 4.878743 5.001214 4.055887 4.558469 6.024169 5.257414 6.581132 6.223252 2.212971 1.103915 5.913223 4.810826 4.521330 4.535950 4.059998 6.635315 2.270447 5.374926 7.509034 1.797080 1.794241 0.000000 1.2968814 0.2551637 0.2279893 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 33762 LenC2= 5864 LenP2D= 19732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.032729558755 -722.059411575928 -0.026682017173 -719.606144638967 2.453266936961 -722.219909197581 -2.613764558615 -722.332802879691 -0.112893682109 -722.290333032425 0.042469847265 -722.414120721370 -0.123787688945 -722.439117386575 -0.024996665204 -722.452231195512 -0.013113808937 -722.459046629991 -0.006815434479 -722.459319380263 -0.000272750272 -722.459332483596 -0.000013103333 -722.459379818087 -0.000047334492 -722.459376610131 0.000003207956 -722.459380765440 -0.000004155309 -722.459380880165 -0.000000114725 -722.459380846247 0.000000033918 -722.459380935165 -0.000000088918 -722.459380937946 -0.000000002781 -722.459380938030 -0.000000000085 -722.459380938042 -0.000000000012 -722.459380938 21 7.201718934852e+02 -3.579040988760e+03 1.190525634891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03398282e+00 6.53446976e-01 -7.34674706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.029797202 0.030812584 0.033268692 0.002433997 -0.048852369 0.018182464 0.032240822 0.033596336 -0.023568355 -0.005927279 -0.007879442 -0.001946137 0.002254535 -0.000767811 0.000109826 -0.003183607 0.009383200 0.011871045 -0.015864274 0.008681522 0.003523139 -0.001178935 0.007740982 -0.002173933 0.003775604 -0.009660767 0.001116267 0.008408882 0.001704798 -0.004823563 -0.006483971 -0.017122037 0.008164036 0.005407832 0.017763896 -0.009340951 -0.021969312 0.009371660 0.003177518 0.027139190 -0.022171624 -0.028243008 0.000423157 -0.008227516 0.000816900 -0.000587478 0.006763298 -0.001218382 -0.005616295 -0.002995187 0.001678208 -0.005045156 0.002031588 0.002073887 0.003111285 0.006608008 -0.004161593 -0.004316137 -0.001036245 0.003025097 -0.001760001 0.005424214 -0.000743309 0.001286115 -0.004008651 -0.001075569 0.006958282 -0.003611421 -0.000478327 0.007367068 -0.002445792 -0.001094214 -0.003186265 -0.001676939 0.001431418 -0.002025141 -0.003716718 -0.007098229 0.006134282 -0.005709569 -0.002472928 0.048852369 0.012869569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -722.475193207804 -722.475714820518 -0.000521612714 -722.475712502436 0.000002318082 -722.475712317870 0.000000184566 -722.475714354995 -0.000002037125 -722.475718540320 -0.000004185325 -722.475788607626 -0.000070067306 -722.475788809777 -0.000000202151 -722.475788773068 0.000000036710 -722.475788815881 -0.000000042814 -722.475788817808 -0.000000001927 -722.475788818377 -0.000000000569 -722.475788818498 -0.000000000121 -722.475788818522 -0.000000000025 -722.475788819 14 7.191179876378e+02 -3.549807544370e+03 1.176699219808e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699045. IVT= 111520 IEndB= 111520 NGot= 939524096 MDV= 823504652 LenX= 823504652 LenY= 823473935 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 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 -18.802135 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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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13252 0.85921 0.97214 0.86076 1.10213 1.24133 1.03467 0.35270 0.40133 0.31391 1.13276 0.85883 0.99112 0.93088 1.33713 0.89250 1.05608 0.44254 0.20730 0.36137 1.13276 0.85883 0.99113 0.93092 1.11090 1.16587 1.00889 0.32025 0.35486 0.33618 1.15919 0.83116 0.82837 0.68978 1.05105 0.96891 1.08513 0.27047 0.14435 0.33296 1.15967 0.83046 0.89533 0.64553 0.99671 0.95321 0.95692 0.17571 0.09778 0.26237 1.17425 0.81417 0.72250 0.69540 0.86295 0.92680 0.89302 0.08960 0.22799 0.15681 1.17446 0.81395 0.76237 0.40385 0.90389 0.89184 0.76449 -0.14078 -0.18333 0.10554 1.17434 0.81428 0.73476 0.62207 0.94813 0.77539 0.90302 0.18248 0.07582 0.15173 1.17440 0.81402 0.75261 0.56326 0.91591 0.89767 0.79805 0.13908 0.08524 0.23336 1.17439 0.81404 0.75092 0.56613 0.90020 0.92090 0.79290 0.04429 0.19638 0.21618 1.17439 0.81404 0.75570 0.55972 0.90097 0.93578 0.77541 0.08668 0.16827 0.18825 1.17439 0.81404 0.75576 0.55859 0.93786 0.89204 0.78258 0.14495 0.09180 0.20178 1.17440 0.81401 0.76782 0.36820 0.79205 0.91514 0.86652 -0.06239 -0.14150 0.13796 1.17460 0.81425 0.79597 0.22958 0.78654 0.89500 0.78431 0.09951 0.07048 0.09787 1.17419 0.81434 0.72715 0.70847 0.93616 0.87004 0.93103 0.23016 0.14962 0.22351 0.51103 0.26741 0.50916 0.23033 0.50806 0.22870 0.51504 0.26082 0.51377 0.23026 0.51434 0.23983 0.49559 0.19447 0.50670 0.20717 0.50671 0.20750 0.50406 0.24268 0.50336 0.23880 0.51028 0.27734 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.270685 -0.210513 -0.210593 -0.361370 0.026302 -0.563483 0.503698 -0.382008 -0.373580 -0.376335 -0.359210 -0.353793 0.367779 0.251896 -0.764680 0.221560 0.260509 0.263237 0.224140 0.255968 0.245823 0.309944 0.286121 0.285795 0.253259 0.257838 0.212381 0.00000 -1.14602771e+00 5.14490563e-01 -8.04573794e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9129 1.3077 -2.0450 3.7917 -130.0132 -79.5517 -86.4937 10.3417 10.1842 -0.5009 -31.3270 19.1345 12.1925 10.3417 10.1842 -0.5009 -16.8496 14.3943 -1.9471 -24.5252 14.1893 -27.4178 6.2381 -5.1522 -4.4142 -4.8662 -5786.9639 -889.5131 -294.5818 171.4960 207.8342 23.5198 -14.4938 -39.7535 -0.4887 -900.5054 -834.6131 -196.0909 28.4778 -22.3449 -8.8249 0 -722.4757888 6.969E-9 2.859E-5 -23.290865,14.2260319,9.0648331,7.6888378,7.5716668,-0.3723896 C01 [X(C10H12N2O3)] -1.1460277 0.5144906 -0.8045738 @ -0.000004420 -0.000027334 -0.000025267 -0.000015175 0.000050541 -0.000047523 -0.000049295 -0.000055462 0.000021456 -0.000031472 0.000039196 -0.000009488 0.000143025 -0.000035455 0.000034657 -0.000014218 0.000020389 -0.000004509 0.000022414 -0.000006633 -0.000015502 0.000002763 -0.000017971 0.000007281 -0.000027162 -0.000009292 0.000012206 -0.000018048 0.000020319 0.000003513 0.000039359 0.000009544 -0.000012443 0.000023319 -0.000039667 0.000003531 -0.000059173 0.000013048 -0.000006249 -0.000009627 0.000033335 0.000032338 0.000066583 0.000015737 -0.000061648 0.000000115 0.000002490 0.000008124 -0.000000719 0.000011455 0.000004575 0.000004023 0.000006091 -0.000013940 -0.000000401 0.000013298 -0.000002112 0.000006715 -0.000010317 0.000004299 0.000002385 -0.000002466 -0.000007024 0.000022683 -0.000010695 0.000004627 -0.000017794 -0.000007124 0.000007907 -0.000008775 0.000011131 -0.000000308 -0.000026310 -0.000020703 0.000016590 -0.000032213 -0.000015717 0.000020454 -0.000018582 0.000012262 0.000024457 196.11859999999996 AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000080450 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17518.inp" -scrdir="/scratch/" chk=000080450-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 000080450 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000029 0.018482 0.005779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.037164e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.5145188041 174 408 174 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11859999999996 AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.570863 0.000000 9.190295 2.281370 0.000000 2.320136 7.005933 7.360416 0.000000 8.239948 1.292272 1.292297 6.532612 0.000000 3.399728 6.525822 6.525859 2.536157 5.818090 0.000000 4.453117 5.041654 5.041217 3.088357 4.303374 1.515450 0.000000 2.819156 7.238657 7.221615 1.469447 6.547674 1.562362 2.563002 0.000000 4.579246 4.185220 4.805067 3.367247 3.779870 2.552704 1.421810 3.427695 0.000000 5.721193 4.804487 4.183754 4.091771 3.778942 2.554510 1.422148 3.384702 2.444163 0.000000 5.885888 2.777504 3.652949 4.489804 2.495026 3.852664 2.466168 4.651129 1.408563 2.831038 0.000000 6.820656 3.653284 2.776891 5.061351 2.495106 3.853551 2.466379 4.619035 2.831926 1.407715 2.468917 0.000000 6.867438 2.380472 2.380321 5.204000 1.481969 4.336209 2.821405 5.117502 2.425228 2.424514 1.412165 1.412672 0.000000 1.269490 7.762125 8.410212 1.388970 7.460062 3.308885 4.031609 2.490851 4.027797 5.234912 5.202289 6.193290 6.156494 0.000000 2.455601 7.890171 8.825895 2.471040 7.798751 4.645964 5.053956 3.852996 4.697692 6.225146 5.615482 6.956098 6.670005 1.525868 0.000000 4.122801 7.139690 6.853941 3.451251 6.304314 1.106448 2.165850 2.167294 3.410837 2.715559 4.596395 4.101259 4.846854 4.222687 5.640539 0.000000 2.861949 6.857201 7.152051 2.765012 6.312282 1.104251 2.173071 2.166781 2.706120 3.430911 4.098235 4.613555 4.854698 3.058332 4.382204 1.782766 0.000000 2.515168 8.301743 8.277042 2.087979 7.613959 2.173131 3.490409 1.104094 4.364679 4.311327 5.660394 5.618618 6.166225 2.622456 4.092920 2.441684 2.464756 0.000000 3.830062 7.231819 6.921019 2.101351 6.413841 2.203742 2.818462 1.104894 3.851333 3.174360 4.870475 4.349337 5.052246 3.347804 4.542538 2.522550 3.089748 1.796358 0.000000 3.925037 4.844487 5.776165 3.189217 4.661967 2.751304 2.177017 3.515742 1.095437 3.436119 2.169954 3.927265 3.420455 3.466319 4.035106 3.725336 2.486982 4.302975 4.193737 0.000000 6.027098 5.774329 4.839846 4.446953 4.659192 2.758389 2.180541 3.442739 3.438481 1.096336 3.927331 2.166916 3.418959 5.647020 6.776524 2.518013 3.757365 4.208684 3.023624 4.342622 0.000000 3.226164 6.469055 6.836736 1.020299 6.029388 3.120363 3.222468 2.158967 3.330620 4.032913 4.191488 4.774349 4.819594 2.090030 2.604371 4.055820 3.504508 2.959349 2.373575 3.308993 4.486556 0.000000 6.328237 2.431348 3.974077 5.100444 2.691130 4.744416 3.466757 5.483532 2.193635 3.923916 1.093248 3.448506 2.169110 5.616812 5.778162 5.556740 4.820414 6.465361 5.783963 2.529513 5.020159 4.750820 0.000000 7.803227 3.973894 2.430274 5.965958 2.690868 4.745846 3.467116 5.435730 3.924754 2.193280 3.448315 1.093202 2.169424 7.166927 7.934716 4.829372 5.578233 6.401167 5.002207 5.020064 2.525172 5.633659 4.332424 0.000000 2.747511 7.844144 9.017045 3.227448 7.896921 5.010030 5.338214 4.518222 4.749500 6.609658 5.615866 7.271993 6.820282 2.156883 1.103185 6.033070 4.542548 4.762502 5.325030 3.899872 7.263032 3.407862 5.612398 8.303716 0.000000 2.793458 8.947782 9.837978 3.167798 8.843408 5.444630 6.007398 4.463675 5.762190 7.143408 6.700858 7.931427 7.714854 2.154624 1.103941 6.358469 5.183627 4.491630 5.096411 5.111261 7.601980 3.346557 6.873165 8.878893 1.775376 0.000000 3.370798 7.291076 8.229384 2.586622 7.232801 4.878743 5.001215 4.055887 4.558469 6.024170 5.257414 6.581131 6.223252 2.212971 1.103915 5.913223 4.810826 4.521330 4.535950 4.059998 6.635315 2.270446 5.374926 7.509034 1.797081 1.794242 0.000000 C10H12N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:15,9,10,11,12,6,8,14,7,13,4,5,1,2,3/E:(2,3)(4,5)(14,15)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27O1O1O1NNCC3CC3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3;;s6;s4s6;s7;s7;s9;s10;s5s11s12;s1s4;s14;s6;s6;s8;s8;s9;s10;s4;s11;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2968812 0.2551637 0.2279893 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= 6555 NPrTT= 33762 LenC2= 5864 LenP2D= 19732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 6.74D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 169 169 169 169 169 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -722.039719463080 -722.066124476582 -0.026405013501 -719.644813522457 2.421310954124 -722.201176343263 -2.556362820805 -722.321487957894 -0.120311614632 -722.334918852452 -0.013430894557 -722.381893605448 -0.046974752997 -722.416917177546 -0.035023572098 -722.453794131314 -0.036876953768 -722.475139654665 -0.021345523351 -722.475643184396 -0.000503529731 -722.475707638207 -0.000064453812 -722.475712181661 -0.000004543454 -722.475790870874 -0.000078689213 -722.475790007314 0.000000863561 -722.475790948103 -0.000000940789 -722.475790771181 0.000000176922 -722.475791103440 -0.000000332259 -722.475791182720 -0.000000079280 -722.475791183371 -0.000000000651 -722.475791183413 -0.000000000042 -722.475791183405 0.000000000008 -722.475791183 22 7.191179711866e+02 -3.549807496316e+03 1.176699215142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699333. IVT= 111808 IEndB= 111808 NGot= 939524096 MDV= 823504364 LenX= 823504364 LenY= 823473647 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118595585. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.79D-15 1.19D-09 XBig12= 4.63D+02 1.36D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.79D-15 1.19D-09 XBig12= 3.63D+02 4.46D+00. 81 vectors produced by pass 2 Test12= 7.79D-15 1.19D-09 XBig12= 1.01D+00 1.07D-01. 81 vectors produced by pass 3 Test12= 7.79D-15 1.19D-09 XBig12= 9.21D-04 4.20D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.19D-09 XBig12= 1.36D-07 3.87D-05. 11 vectors produced by pass 5 Test12= 7.79D-15 1.19D-09 XBig12= 1.21D-11 5.51D-07. 2 vectors produced by pass 6 Test12= 7.79D-15 1.19D-09 XBig12= 5.36D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 395 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.660 -10.089 136.994 20.712 12.583 85.423 345.037 -20.306 306.656 75.226 57.422 168.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1293.100S 2017-06-11T23:49:56.000+02:00 -18.80213 -18.80211 -18.73858 -14.21303 -14.04016 -10.01121 -9.98006 -9.95509 -9.95080 -9.94428 -9.94409 -9.93892 -9.93757 -9.92283 -9.91210 -1.11099 -0.95555 -0.95309 -0.85554 -0.82322 -0.76020 -0.71304 -0.71206 -0.67914 -0.63991 -0.58833 -0.58490 -0.54828 -0.53709 -0.49961 -0.47630 -0.47053 -0.45753 -0.44939 -0.43288 -0.42592 -0.41975 -0.41590 -0.40831 -0.39465 -0.38203 -0.36931 -0.35067 -0.34876 -0.34641 -0.33168 -0.32690 -0.31424 -0.27197 -0.26100 -0.25889 -0.25780 -0.24031 -0.22893 -0.20993 -0.14056 -0.07149 -0.05321 -0.03114 0.03604 0.05093 0.06563 0.08027 0.09115 0.09645 0.10224 0.11204 0.12096 0.12202 0.13568 0.13862 0.14679 0.14764 0.15039 0.15706 0.16223 0.17342 0.18210 0.19316 0.20220 0.21441 0.22872 0.23760 0.25164 0.25331 0.26529 0.27662 0.29047 0.29497 0.30453 0.30556 0.31185 0.32069 0.33003 0.33297 0.33986 0.34844 0.35585 0.36924 0.37558 0.37812 0.39306 0.39957 0.41008 0.42336 0.43074 0.45127 0.45544 0.47741 0.49145 0.51388 0.53399 0.53540 0.54523 0.55694 0.57788 0.59367 0.60701 0.62902 0.63957 0.64228 0.66758 0.67181 0.68779 0.70959 0.72429 0.73369 0.75210 0.78136 0.81814 0.82347 0.85162 0.86075 0.88271 0.89554 0.90439 0.91659 0.95019 0.95712 0.98940 1.02272 1.03147 1.04427 1.06137 1.09887 1.10421 1.11774 1.14520 1.17253 1.19925 1.24648 1.29650 1.31859 1.37766 1.44152 1.46180 1.54017 1.66957 1.73691 22.26179 22.38117 22.49016 22.54434 22.54939 22.59780 22.60687 22.64601 22.68016 22.74749 31.34033 31.45857 41.44626 41.54371 41.55096 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.270683 -0.210514 -0.210592 -0.361372 0.026301 -0.563462 0.503644 -0.382024 -0.373568 -0.376318 -0.359205 -0.353786 0.367775 0.251897 -0.764684 0.221559 0.260513 0.263240 0.224145 0.255970 0.245820 0.309950 0.286123 0.285791 0.253259 0.257838 0.212381 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 O O O N N C C C C C C C C C C -0.270683 -0.210514 -0.210592 -0.051422 0.026301 -0.081389 0.503644 0.105361 -0.117597 -0.130497 -0.073082 -0.067995 0.367775 0.251897 -0.041205 0.00000 1.15374137e+00 -5.27511348e-01 -7.84861318e-01 1.89659608e+02 -1.00893141e+01 1.36994311e+02 2.07118691e+01 1.25833347e+01 8.54232402e+01 -14.2255 -4.8333 -0.0005 -0.0004 -0.0002 3.4936 19.7484 26.2585 39.0117 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.5354 26.2099 39.0005 68.9536 75.2579 77.6907 102.7624 159.1137 213.0092 272.4930 294.0047 340.9676 363.9575 397.4427 409.0632 446.3666 506.8863 514.8549 538.5153 584.1112 603.5095 624.6717 627.5514 672.8599 733.1841 740.7441 798.3813 814.7011 854.1711 867.7084 900.0815 953.7839 981.2399 987.6195 995.8705 1005.9357 1030.8523 1041.1117 1093.0782 1097.5817 1112.2892 1180.4822 1183.1242 1214.2299 1222.0665 1238.9057 1272.9711 1300.4613 1314.9583 1362.8347 1365.8239 1387.4826 1401.4965 1418.7947 1438.2122 1449.0948 1465.8493 1476.8339 1480.3979 1487.2580 1594.3058 1606.6497 1617.2057 2996.4262 3002.9719 3013.0351 3068.6014 3084.2630 3096.4582 3102.2445 3134.4980 3145.6671 3180.7576 3183.1531 3565.7617 6.2986 5.4232 4.6230 6.2162 1.2555 4.1812 3.1031 5.4641 5.1110 3.4605 3.7271 4.9314 2.9039 3.0948 2.9125 2.7345 6.7532 1.7680 1.9476 3.8940 3.0695 3.5424 6.7249 4.4249 4.9209 3.7122 4.5318 2.8988 1.2451 1.8760 2.4552 2.2958 1.7517 1.3433 1.3698 2.9878 1.9032 1.6656 3.2814 3.6468 1.3509 1.3356 1.2095 2.6961 4.8256 1.5198 1.7265 1.2886 1.2414 2.2972 2.1275 1.2258 7.9235 3.2426 1.1630 1.0464 1.1068 1.2068 2.0147 1.8592 7.6303 6.2692 6.1247 1.0363 1.0609 1.0602 1.1012 1.1050 1.0994 1.0992 1.0906 1.0905 1.0943 1.0954 1.0784 0.0014 0.0022 0.0041 0.0174 0.0042 0.0149 0.0193 0.0815 0.1366 0.1514 0.1898 0.3378 0.2266 0.2880 0.2871 0.3210 1.0223 0.2761 0.3328 0.7828 0.6587 0.8144 1.5604 1.1803 1.5586 1.2001 1.7019 1.1336 0.5352 0.8322 1.1719 1.2305 0.9937 0.7719 0.8004 1.7813 1.1916 1.0637 2.3100 2.5884 0.9847 1.0966 0.9975 2.3420 4.2461 1.3744 1.6484 1.2840 1.2647 2.5138 2.3383 1.3903 9.1696 3.8457 1.4174 1.2947 1.4011 1.5508 2.6015 2.4229 11.4270 9.5346 9.4378 5.4819 5.6369 5.6711 6.1096 6.1934 6.2105 6.2327 6.3131 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