Gaussian 09 GINC-KIMIK2032 CBGUSER 000097551 EM64L-G09RevD.01 27-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 192.1298999999999 0 1 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26676.inp" -scrdir="/scratch/" chk=000097551.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 000097551 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 14 14 12 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 4 4 7 10 14 6 7 8 9 10 11 12 16 17 18 19 20 21 13 14 22 23 24 25 15 26 15 27 1.2546 1.2545 1.3048 1.4049 1.4205 1.505 1.543 1.5266 1.5266 1.3994 1.3841 1.4947 1.0958 1.0967 1.0957 1.0959 1.0957 1.0966 1.3848 1.3962 1.0853 1.0925 1.0925 1.0934 1.3969 1.0848 1.4047 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 1 1 2 6 6 6 7 7 8 5 5 10 3 3 5 5 5 5 16 16 17 5 5 5 19 19 20 3 3 6 6 6 14 7 7 7 23 23 24 10 10 15 4 4 11 13 13 14 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 2 14 14 7 8 9 8 9 9 10 11 11 5 12 12 16 17 18 17 18 18 19 20 21 20 21 21 6 13 13 14 22 22 23 24 25 24 25 25 15 26 26 11 15 15 14 27 27 106.13 122.0668 118.9663 118.9669 98.1809 111.8101 111.8095 111.1324 111.1249 112.036 108.0382 130.5673 121.3945 115.1374 122.6336 122.2289 111.4299 111.5527 111.1683 107.593 107.6891 107.1959 111.4347 111.1737 111.5525 107.68 107.5926 107.1947 112.5135 126.5988 120.8877 118.0508 119.3737 122.5755 109.7433 109.7475 110.2084 109.3179 108.9005 108.9004 118.2409 121.2141 120.545 119.6988 119.604 120.6972 120.729 117.6264 121.6446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 10 10 7 7 1 1 2 2 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 3 3 3 5 5 5 3 3 6 6 6 6 22 22 10 10 26 26 4 4 11 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 7 7 10 10 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 12 6 13 11 15 11 15 10 11 10 11 10 11 3 12 3 12 3 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 13 3 13 14 22 14 22 23 24 25 23 24 25 15 26 15 26 4 15 4 15 14 27 14 27 13 27 13 27 0.0155 179.9487 0.0027 -179.9961 -179.9933 0.0068 -0.0246 179.9755 0.0247 -179.9877 -116.7089 63.2787 116.7495 -63.2629 -0.0255 -179.959 117.2313 -62.7022 -117.279 62.7875 -62.8583 57.4158 177.0074 -171.4605 -51.1863 68.4052 63.56 -176.1658 -56.5742 62.8525 -177.0178 -57.4243 171.4502 -68.4201 51.1734 -63.5661 56.5635 176.1571 -0.0195 179.9795 179.9915 -0.0095 -179.9724 0.0152 0.0139 -179.9985 -119.7512 120.0983 0.1723 60.1774 -59.9731 -179.8992 179.9941 0.0001 -0.0047 -179.9987 179.9958 -0.0043 0.0086 -179.9915 0.0141 -179.9974 -179.9919 -0.0034 179.9901 0.0021 -0.0098 -179.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 162 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= 6073 LenP2D= 20924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 3.73D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00407 0.00415 0.00763 0.00836 0.00876 0.01421 0.01516 0.01892 0.01961 0.02067 0.02094 0.02109 0.02211 0.02221 0.02228 0.04386 0.05515 0.05527 0.05670 0.05681 0.06566 0.07289 0.07311 0.07692 0.09728 0.11678 0.12736 0.15861 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16061 0.16088 0.19356 0.21135 0.22589 0.23660 0.24914 0.25000 0.25020 0.25134 0.27083 0.28016 0.29743 0.30034 0.31867 0.33808 0.34058 0.34065 0.34144 0.34155 0.34165 0.34248 0.34452 0.34529 0.34702 0.35066 0.35387 0.35467 0.39154 0.41009 0.42652 0.43225 0.45505 0.46127 0.47347 0.51243 0.63038 0.72331 0.81558 RFO step: Lambda=-1.71023226D-06. 1 2 0.00070454 0.00000031 0.00000547 0.00000546 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 2.44292 2.44587 2.51065 2.71549 2.79357 2.88412 2.93294 2.93949 2.93948 2.69781 2.63843 2.83033 2.08764 2.08615 2.08822 2.08764 2.08822 2.08615 2.66228 2.68269 2.06638 2.09189 2.09186 2.07954 2.66531 2.06592 2.67626 2.06549 1.86223 2.15819 2.06503 2.05997 1.73561 1.95619 1.95615 1.93989 1.93994 1.92896 1.87845 2.29677 2.10797 1.99797 2.13040 2.15482 1.92244 1.94414 1.93122 1.88670 1.88255 1.89507 1.92243 1.93124 1.94415 1.88254 1.88670 1.89507 1.95053 2.21000 2.12266 2.04313 2.15711 2.08295 1.93972 1.93987 1.92271 1.86039 1.89965 1.89983 2.06308 2.10108 2.11903 2.06714 2.07152 2.14453 2.08501 2.12407 2.07411 -0.00009 3.14150 0.00005 -3.14155 -3.14060 0.00097 -0.00102 3.14055 -0.00005 3.14158 -2.05127 1.09036 2.05120 -1.09035 0.00009 -3.14151 2.06351 -1.07808 -2.06331 1.07828 -1.12773 0.96565 3.07551 -3.05265 -0.95926 1.15059 1.06792 -3.12188 -1.01203 1.12754 -3.07571 -0.96585 3.05246 -1.15079 0.95907 -1.06813 1.01180 3.12167 0.00001 -3.14158 3.14157 -0.00002 3.14157 -0.00003 0.00001 -3.14158 -2.10556 2.10866 0.00140 1.03604 -1.03292 -3.14019 -3.14159 0.00001 -0.00001 -3.14159 3.14159 0.00001 0.00000 -3.14158 0.00003 3.14159 -3.14157 -0.00001 3.14157 0.00001 -0.00004 3.14159 0.00009 0.00016 0.00029 0.00018 0.00044 0.00007 0.00002 0.00022 0.00021 0.00026 0.00024 0.00004 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 0.00024 0.00021 0.00009 0.00008 0.00008 0.00008 0.00018 0.00008 0.00022 0.00003 -0.00011 0.00014 -0.00008 -0.00006 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00006 -0.00007 0.00008 -0.00018 0.00010 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00005 0.00004 0.00002 0.00005 -0.00007 0.00004 0.00003 -0.00006 -0.00002 0.00001 0.00001 -0.00001 -0.00005 0.00006 -0.00002 0.00000 0.00002 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00010 0.00010 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00062 0.00063 0.00023 0.00039 0.00069 0.00017 0.00013 0.00022 0.00021 0.00039 -0.00008 -0.00013 0.00014 0.00008 0.00012 0.00013 0.00012 0.00008 0.00021 0.00015 0.00011 0.00020 0.00020 0.00010 -0.00002 0.00010 -0.00003 0.00009 -0.00009 -0.00003 0.00000 -0.00008 0.00010 0.00010 0.00010 -0.00003 -0.00004 -0.00019 -0.00008 0.00005 0.00003 0.00006 -0.00008 0.00002 -0.00030 -0.00009 -0.00013 0.00012 0.00004 0.00039 -0.00031 -0.00013 -0.00009 0.00004 0.00012 0.00039 0.00001 -0.00007 0.00006 -0.00033 0.00079 -0.00046 0.00014 0.00013 0.00014 -0.00055 0.00005 0.00006 -0.00003 -0.00001 0.00004 -0.00031 -0.00019 0.00050 -0.00022 0.00071 -0.00049 0.00005 -0.00005 -0.00002 -0.00003 -0.00092 -0.00091 0.00092 0.00093 0.00003 0.00002 -0.00003 -0.00004 0.00008 0.00007 -0.00005 0.00005 0.00011 0.00021 -0.00020 -0.00009 -0.00066 -0.00078 -0.00044 -0.00082 -0.00093 -0.00059 -0.00061 -0.00072 -0.00038 0.00066 0.00043 0.00077 0.00081 0.00058 0.00092 0.00060 0.00037 0.00072 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00018 0.00033 0.00007 -0.00029 0.00022 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00037 -0.00027 0.00030 0.00016 0.00060 -0.00018 -0.00041 0.00060 0.00060 0.00017 0.00048 0.00014 0.00001 0.00010 0.00007 0.00001 0.00007 0.00010 0.00018 0.00026 0.00008 0.00006 0.00006 0.00008 0.00035 0.00009 0.00038 -0.00001 -0.00029 0.00040 -0.00028 -0.00011 0.00013 -0.00009 -0.00010 0.00028 0.00026 -0.00040 -0.00008 0.00038 -0.00029 0.00017 -0.00074 0.00057 0.00009 -0.00002 -0.00009 0.00009 0.00015 -0.00022 0.00009 -0.00009 -0.00002 0.00015 0.00009 -0.00021 0.00008 -0.00035 0.00027 0.00018 0.00007 -0.00024 0.00019 0.00017 -0.00052 0.00027 -0.00003 -0.00006 -0.00005 -0.00042 0.00047 0.00005 0.00002 -0.00007 -0.00004 -0.00005 0.00009 0.00004 -0.00001 -0.00003 -0.00002 -0.00006 -0.00006 0.00008 0.00008 0.00002 0.00001 -0.00033 -0.00034 0.00035 0.00034 -0.00004 0.00001 0.00003 0.00008 -0.00010 -0.00005 0.00057 0.00073 0.00038 0.00031 0.00047 0.00012 0.00007 0.00023 -0.00012 -0.00055 -0.00036 -0.00070 -0.00029 -0.00010 -0.00045 -0.00004 0.00015 -0.00020 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00010 -0.00047 -0.00016 0.00005 -0.00052 -0.00021 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00025 0.00035 0.00052 0.00054 0.00129 -0.00001 -0.00028 0.00082 0.00082 0.00055 0.00041 0.00001 0.00015 0.00018 0.00019 0.00014 0.00019 0.00018 0.00040 0.00041 0.00019 0.00026 0.00026 0.00019 0.00033 0.00019 0.00034 0.00008 -0.00038 0.00041 -0.00025 -0.00016 0.00023 0.00001 0.00000 0.00024 0.00022 -0.00059 -0.00016 0.00043 -0.00027 0.00023 -0.00082 0.00059 -0.00021 -0.00011 -0.00022 0.00020 0.00019 0.00017 -0.00022 -0.00022 -0.00011 0.00019 0.00021 0.00017 0.00009 -0.00042 0.00033 -0.00015 0.00086 -0.00071 0.00033 0.00030 -0.00038 -0.00028 0.00002 0.00000 -0.00008 -0.00042 0.00050 -0.00026 -0.00017 0.00043 -0.00026 0.00066 -0.00040 0.00009 -0.00006 -0.00005 -0.00004 -0.00098 -0.00097 0.00099 0.00101 0.00005 0.00003 -0.00036 -0.00038 0.00042 0.00041 -0.00009 0.00007 0.00014 0.00029 -0.00029 -0.00014 -0.00009 -0.00005 -0.00005 -0.00051 -0.00046 -0.00047 -0.00054 -0.00050 -0.00050 0.00012 0.00008 0.00007 0.00052 0.00048 0.00047 0.00056 0.00052 0.00052 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00008 -0.00013 -0.00009 -0.00024 -0.00030 -0.00025 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00003 0.00000 2.44317 2.44622 2.51118 2.71603 2.79486 2.88411 2.93266 2.94030 2.94030 2.69836 2.63884 2.83034 2.08779 2.08633 2.08841 2.08779 2.08842 2.08633 2.66268 2.68310 2.06657 2.09215 2.09212 2.07972 2.66564 2.06611 2.67660 2.06557 1.86185 2.15859 2.06478 2.05981 1.73583 1.95620 1.95615 1.94014 1.94016 1.92837 1.87828 2.29720 2.10770 1.99820 2.12958 2.15541 1.92223 1.94404 1.93100 1.88690 1.88274 1.89524 1.92221 1.93102 1.94404 1.88273 1.88690 1.89524 1.95062 2.20958 2.12299 2.04298 2.15796 2.08224 1.94005 1.94017 1.92233 1.86011 1.89968 1.89984 2.06299 2.10065 2.11954 2.06687 2.07135 2.14496 2.08475 2.12473 2.07371 0.00000 3.14145 0.00000 3.14159 -3.14159 0.00001 -0.00003 3.14156 -0.00001 -3.14158 -2.05163 1.08998 2.05163 -1.08995 0.00001 -3.14144 2.06365 -1.07780 -2.06360 1.07814 -1.12782 0.96561 3.07546 -3.05316 -0.95972 1.15012 1.06738 -3.12238 -1.01253 1.12765 -3.07564 -0.96578 3.05297 -1.15031 0.95955 -1.06757 1.01233 3.12219 0.00001 -3.14159 3.14158 -0.00001 3.14158 -0.00001 0.00001 -3.14159 -2.10564 2.10853 0.00131 1.03580 -1.03322 -3.14044 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000083 0.002681 0.000705 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.616475e-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 1 2 3 3 4 5 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 4 4 7 10 14 6 7 8 9 10 11 12 16 17 18 19 20 21 13 14 22 23 24 25 15 26 15 27 1.2927 1.2943 1.3286 1.437 1.4783 1.5262 1.552 1.5555 1.5555 1.4276 1.3962 1.4977 1.1047 1.1039 1.105 1.1047 1.105 1.1039 1.4088 1.4196 1.0935 1.107 1.107 1.1004 1.4104 1.0932 1.4162 1.093 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 7 1 1 2 6 6 6 7 7 8 5 5 10 3 3 5 5 5 5 16 16 17 5 5 5 19 19 20 3 3 6 6 6 14 7 7 7 23 23 24 10 10 15 4 4 11 13 13 14 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 10 2 14 14 7 8 9 8 9 9 10 11 11 5 12 12 16 17 18 17 18 18 19 20 21 20 21 21 6 13 13 14 22 22 23 24 25 24 25 25 15 26 26 11 15 15 14 27 27 106.698 123.6549 118.3175 118.0275 99.4429 112.0814 112.0794 111.1476 111.1504 110.5213 107.6271 131.5952 120.7777 114.4751 122.0629 123.462 110.1476 111.3912 110.6507 108.1 107.8624 108.5797 110.1473 110.6517 111.3915 107.8617 108.0998 108.5794 111.7569 126.6236 121.6195 117.0627 123.5931 119.3443 111.138 111.1461 110.1631 106.5927 108.8421 108.8523 118.2056 120.3828 121.4116 118.4381 118.6893 122.8725 119.462 121.7001 118.8379 -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 = 0.0|-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 = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 10 10 7 7 1 1 2 2 7 7 8 8 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 5 5 11 11 5 5 10 10 3 3 3 5 5 5 3 3 6 6 6 6 22 22 10 10 26 26 4 4 11 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 7 7 10 10 14 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 12 6 13 11 15 11 15 10 11 10 11 10 11 3 12 3 12 3 12 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 3 13 3 13 14 22 14 22 23 24 25 23 24 25 15 26 15 26 4 15 4 15 14 27 14 27 13 27 13 -0.0053 179.995 0.003 180.0025 -179.9433 0.0558 -0.0586 179.9405 -0.003 -180.001 -117.5288 62.4732 117.5253 -62.4727 0.0053 -179.995 118.2306 -61.7696 -118.2189 61.7808 -64.6143 55.328 176.2136 -174.9037 -54.9615 65.9242 61.1872 -178.8705 -57.9849 64.603 -176.2253 -55.3391 174.8929 -65.9354 54.9508 -61.1996 57.9721 178.8582 0.0003 -179.9992 179.9986 -0.0009 179.9986 -0.0015 0.0008 -179.9993 -120.6395 120.8176 0.08 59.3608 -59.1822 -179.9197 -179.9998 0.0008 -0.0004 -179.9998 179.9998 0.0007 -0.0002 -179.9993 0.0018 180.0 -179.9988 -0.0007 179.9989 0.0007 -0.002 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195190 0.000000 6.312968 6.265846 0.000000 1.254560 1.254509 5.585527 0.000000 6.133447 5.251222 2.407013 5.054365 0.000000 4.689750 4.104083 2.331878 3.687382 1.504955 0.000000 6.872609 6.401590 1.304802 5.958371 1.542973 2.303588 0.000000 6.690252 5.567138 3.460045 5.562094 1.526572 2.510466 2.531717 0.000000 6.690675 5.567270 3.460295 5.562286 1.526564 2.510451 2.531596 2.531700 0.000000 4.912488 4.931170 1.404938 4.190349 2.351031 1.399364 2.166778 3.428066 3.428401 0.000000 3.568710 2.722262 3.635124 2.435691 2.624909 1.384141 3.679506 3.257088 3.256960 2.427355 0.000000 8.366418 7.816836 2.457679 7.435247 2.659869 3.756213 1.494724 3.213995 3.214582 3.613801 5.106829 0.000000 4.121419 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13266 0.85889 0.98460 0.91887 1.09239 1.18593 1.04503 0.28773 0.33456 0.36476 1.13266 0.85890 0.98429 0.91707 1.37212 0.90546 1.04725 0.44281 0.17966 0.36677 1.15980 0.83020 0.89364 0.75527 0.94943 1.13601 0.83777 -0.00709 0.16561 0.27192 1.15952 0.83050 0.89663 0.58834 1.02096 0.97018 0.98159 0.15462 0.07053 0.30736 1.17426 0.81379 0.72238 0.55730 0.86166 0.88739 0.87765 0.04363 -0.01058 0.01548 1.17430 0.81373 0.75209 0.38483 0.92856 0.92102 0.77894 -0.12801 -0.21896 0.21941 1.17455 0.81381 0.77853 0.39100 0.93020 0.88214 0.69681 -0.08521 0.05223 0.18527 1.17421 0.81425 0.72503 0.70667 0.93485 0.90947 0.88200 0.22375 0.20822 0.15432 1.17421 0.81425 0.72502 0.70663 0.93481 0.90941 0.88208 0.22378 0.20817 0.15440 1.17436 0.81371 0.77238 0.36639 0.88888 0.94107 0.77900 0.04802 0.07158 0.21211 1.17429 0.81391 0.74857 0.57957 0.92519 0.96904 0.75768 0.18692 0.24019 0.20614 1.17412 0.81428 0.72600 0.71062 0.87720 0.95884 0.93129 0.15722 0.25623 0.20270 1.17432 0.81401 0.75167 0.54872 0.92123 0.96217 0.76111 -0.04049 0.16692 0.22848 1.17427 0.81390 0.76679 0.31959 0.81971 0.94271 0.86330 -0.07826 -0.23705 0.22287 1.17436 0.81401 0.75455 0.57147 0.96062 0.92223 0.74288 0.15275 0.08912 0.21428 0.51298 0.25308 0.51254 0.24562 0.51410 0.26188 0.51294 0.25316 0.51410 0.26194 0.51256 0.24555 0.51173 0.19100 0.51107 0.24598 0.51110 0.24606 0.50873 0.22632 0.51541 0.21485 0.51026 0.19836 6.3020 -0.8970 -0.0010 6.3655 -102.0078 -87.5663 -86.3696 -12.3106 -0.0067 -0.0017 -10.0265 4.4149 5.6116 -12.3106 -0.0067 -0.0017 114.1033 21.5276 -0.0022 -12.1638 9.9776 -0.0002 -10.0063 0.4580 0.0041 0.0001 -3631.9771 -881.3367 -258.1641 -35.4573 -0.0603 -28.1164 0.0040 -0.0066 0.0080 -752.7209 -569.3475 -203.6283 -0.0084 0.0314 12.8350 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 0 192.1298999999999 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280548 0.000000 6.421439 6.359385 0.000000 1.292737 1.294297 5.677514 0.000000 6.254266 5.332855 2.425395 5.148597 0.000000 4.782181 4.158936 2.371457 3.752214 1.526212 0.000000 7.002936 6.500894 1.328581 6.066114 1.552043 2.348493 0.000000 6.835779 5.659452 3.510198 5.676663 1.555510 2.556139 2.563281 0.000000 6.836129 5.659932 3.510145 5.676601 1.555508 2.556108 2.563324 2.556488 0.000000 4.989056 4.998388 1.436975 4.251093 2.384746 1.427618 2.219712 3.494283 3.494227 0.000000 3.654310 2.764536 3.684572 2.489861 2.666073 1.396199 3.736750 3.317424 3.317379 2.455072 0.000000 8.500453 7.924265 2.474071 7.549240 2.686176 3.807626 1.497747 3.254093 3.254245 3.665190 5.172532 0.000000 4.183490 4.819017 2.542645 3.784827 3.735424 2.476240 3.584219 4.746478 4.746407 1.408818 2.880674 4.967705 0.000000 2.381081 2.378802 4.200039 1.478291 3.888628 2.401712 4.646057 4.593539 4.593475 2.772854 1.419616 6.140297 2.441278 0.000000 2.773340 3.652424 3.787140 2.490199 4.323028 2.824032 4.611261 5.194226 5.194162 2.419161 2.490669 6.079582 1.410422 1.416214 0.000000 6.539722 5.064266 4.374654 5.313839 2.196322 2.849044 3.520146 1.104732 2.810425 4.058988 3.138958 4.295588 5.175789 4.469031 5.337761 0.000000 6.768806 5.822299 3.459647 5.709924 2.211548 2.795215 2.790012 1.103945 3.527092 3.443483 3.543171 3.505875 4.559058 4.608398 5.048758 1.787989 0.000000 7.924128 6.680727 4.036504 6.751156 2.202982 3.511834 2.866905 1.105039 2.792305 4.331752 4.358976 3.021936 5.661094 5.663427 6.224182 1.786182 1.793652 0.000000 6.539928 5.064676 4.374546 5.313613 2.196318 2.848911 3.520167 2.810522 1.104733 4.058828 3.138775 4.295751 5.175583 4.468807 5.337537 2.612305 3.829318 3.148104 0.000000 7.924409 6.681056 4.036587 6.751063 2.202994 3.511826 2.867064 2.792218 1.105040 4.331786 4.358907 3.022252 5.661112 5.663365 6.224166 3.147803 3.808870 2.572127 1.786175 0.000000 6.769598 5.823303 3.459509 5.710007 2.211550 2.795263 2.789990 3.527092 1.103944 3.443431 3.543262 3.505955 4.559008 4.608454 5.048774 3.829297 4.389493 3.808875 1.787988 1.793647 0.000000 3.967138 2.411055 4.570167 2.681968 3.023213 2.198754 4.369190 3.361800 3.361773 3.468560 1.093483 5.692602 3.973199 2.175424 3.465824 2.834635 3.751582 4.339907 2.834489 4.339797 3.751718 0.000000 8.951181 8.230284 3.207839 7.950044 2.992884 4.243391 2.159732 2.993165 3.674570 4.278805 5.538222 1.106983 5.599261 6.590703 6.638269 4.049970 3.128457 2.501648 4.587541 3.290931 4.193694 5.943592 0.000000 8.951586 8.230007 3.208881 7.949936 2.991806 4.243131 2.159818 3.672257 2.992216 4.279440 5.537797 1.106963 5.600224 6.590759 6.638905 4.585103 4.191738 3.287828 4.048796 2.500147 3.128544 5.942705 1.775004 0.000000 8.955234 8.624696 2.584011 8.113739 3.589850 4.465826 2.142536 4.220628 4.219871 3.978380 5.861429 1.100444 5.110933 6.657243 6.368602 5.290465 4.291405 4.044723 5.289872 4.044099 4.289963 6.509205 1.795337 1.795434 0.000000 4.856783 5.796059 2.826810 4.676461 4.557290 3.464912 4.075260 5.576987 5.576912 2.176671 3.973726 5.291925 1.093237 3.443396 2.188997 6.119100 5.302846 6.414753 6.118894 6.414792 5.302760 5.066408 5.975163 5.976554 5.205696 0.000000 2.413665 3.960595 4.717557 2.674692 5.415625 3.916004 5.642843 6.256410 6.256340 3.426534 3.462220 7.087806 2.191827 2.166466 1.093010 6.364186 6.051768 7.296852 6.363948 7.296832 6.051779 4.337900 7.662440 7.663244 7.296465 2.554547 0.000000 1.3403364 0.3616443 0.3044571 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= 170 170 171 171 171 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 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= 6044 LenP2D= 20785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.22D-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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.963940311127 -685.105167157960 -0.141226846833 -685.305546194497 -0.200379036537 -685.321581625298 -0.016035430801 -685.323683669162 -0.002102043864 -685.348374136656 -0.024690467494 -685.349833651472 -0.001459514816 -685.349915634652 -0.000081983180 -685.349931876143 -0.000016241491 -685.349933174039 -0.000001297896 -685.349987059935 -0.000053885896 -685.349987202105 -0.000000142171 -685.349987186750 0.000000015355 -685.349987262962 -0.000000076211 -685.349987368470 -0.000000105508 -685.349987370323 -0.000000001853 -685.349987370558 -0.000000000235 -685.349987370624 -0.000000000066 -685.349987370617 0.000000000007 -685.349987371 19 6.831754482833e+02 -3.541393572841e+03 1.201064867196e+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. 2.47939457e+00 -3.52922559e-01 -3.91739449e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.036974997 0.037804078 0.000012699 -0.000377881 -0.054102929 0.000023471 0.007192740 0.021084912 0.000022842 0.001022257 0.002335550 -0.000062132 -0.000446389 0.008612684 0.000059035 -0.005140773 -0.012179176 -0.000018692 0.024009966 -0.015935590 -0.000108368 0.003464119 -0.004071243 -0.008878572 0.003403408 -0.004174219 0.008859657 -0.005545939 0.008566038 0.000017997 0.011661398 -0.014901906 -0.000010869 -0.008185289 0.006469695 0.000086931 -0.007716122 0.010212811 -0.000012807 0.018713933 0.014947378 0.000022219 -0.006627041 0.014001166 0.000019144 -0.003902041 -0.004335264 0.000773985 -0.001738814 0.003205541 -0.004288954 0.005798473 -0.003264848 0.000904434 -0.003856610 -0.004269462 -0.000783058 0.005814108 -0.003265517 -0.000912743 -0.001743586 0.003223934 0.004323202 -0.007184770 -0.005120251 0.000003428 0.005794290 -0.005863789 -0.005112791 0.005811132 -0.005895261 0.005068306 0.001885200 0.004375102 -0.000004896 0.001878114 0.005481407 -0.000000547 -0.007008887 -0.002940841 -0.000002924 0.054102929 0.010927417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -685.362509832234 -685.363000093033 -0.000490260799 -685.362891715736 0.000108377297 -685.363033296669 -0.000141580933 -685.363036548952 -0.000003252283 -685.363037306315 -0.000000757363 -685.363065102526 -0.000027796211 -685.363065254654 -0.000000152128 -685.363065121383 0.000000133271 -685.363065270678 -0.000000149294 -685.363065383942 -0.000000113264 -685.363065385448 -0.000000001506 -685.363065385649 -0.000000000201 -685.363065385682 -0.000000000033 -685.363065385697 -0.000000000015 -685.363065386 15 6.821592663866e+02 -3.508804747094e+03 1.185488444014e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795107 -18.794925 -14.206430 -14.016277 -9.975083 -9.970528 -9.958212 -9.953473 -9.940336 -9.938685 -9.937615 -9.932689 -9.915744 -9.915735 -9.915366 -1.103832 -0.947995 -0.900468 -0.811461 -0.760933 -0.736653 -0.705398 -0.682770 -0.646093 -0.627135 -0.608328 -0.556937 -0.530165 -0.514929 -0.478547 -0.464037 -0.462247 -0.452099 -0.430229 -0.423446 -0.417573 -0.414803 -0.394013 -0.392344 -0.377748 -0.371375 -0.363657 -0.355424 -0.355181 -0.330568 -0.330537 -0.312000 -0.309081 -0.265043 -0.253049 -0.252353 -0.234040 -0.234008 -0.230076 -0.135748 -0.081281 -0.064457 -0.017387 0.051638 0.058198 0.082796 0.087228 0.096022 0.097457 0.104699 0.111259 0.114965 0.128839 0.131666 0.139147 0.147582 0.149545 0.158669 0.163395 0.171076 0.178412 0.179840 0.180846 0.196918 0.199353 0.217751 0.224489 0.238446 0.251109 0.258926 0.261210 0.270682 0.287448 0.297074 0.309424 0.314010 0.317975 0.327117 0.343379 0.345547 0.346485 0.359291 0.372288 0.374225 0.378658 0.393740 0.398370 0.401991 0.404852 0.429986 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0.01304 0.05117 -0.06248 -0.03593 -0.04593 -0.06492 -0.05414 0.01842 0.01278 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 1.13276 0.85883 0.99080 0.92932 1.08529 1.15850 1.04295 0.30024 0.33971 0.37391 1.13276 0.85884 0.99044 0.92833 1.36812 0.87470 1.04475 0.45329 0.18775 0.37641 1.15988 0.83015 0.89596 0.78007 0.93148 1.12407 0.83190 0.01584 0.18293 0.28097 1.15966 0.83046 0.89337 0.65329 0.99763 0.94951 0.96086 0.15715 0.06944 0.31534 1.17434 0.81382 0.71957 0.59309 0.84926 0.87704 0.86558 0.04557 -0.00244 0.02457 1.17436 0.81379 0.75115 0.41813 0.91820 0.90937 0.77221 -0.13239 -0.23559 0.22388 1.17459 0.81386 0.77896 0.39619 0.92373 0.87333 0.69383 -0.08794 0.04576 0.18925 1.17426 0.81428 0.72431 0.71644 0.92819 0.90016 0.87383 0.21811 0.20446 0.15871 1.17426 0.81428 0.72431 0.71642 0.92818 0.90014 0.87385 0.21810 0.20444 0.15873 1.17443 0.81378 0.76908 0.41956 0.87349 0.92472 0.77018 0.04775 0.04132 0.21866 1.17433 0.81394 0.74800 0.60055 0.91429 0.96151 0.75421 0.17411 0.23035 0.21239 1.17415 0.81431 0.72372 0.72572 0.87212 0.95416 0.92385 0.15618 0.26167 0.20652 1.17436 0.81405 0.75124 0.56292 0.90903 0.95472 0.75778 -0.02221 0.15696 0.23264 1.17438 0.81395 0.76593 0.37110 0.79204 0.93118 0.85030 -0.08666 -0.24038 0.23043 1.17439 0.81404 0.75435 0.58674 0.95674 0.91324 0.74100 0.14383 0.08370 0.21809 0.50955 0.26113 0.50938 0.25049 0.51041 0.26999 0.50955 0.26112 0.51041 0.27004 0.50938 0.25048 0.50654 0.19749 0.50513 0.25400 0.50516 0.25403 0.50564 0.22913 0.51097 0.22271 0.50641 0.20377 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.212308 -0.215391 -0.033242 0.013280 0.039612 0.386891 0.198453 -0.712729 -0.712705 -0.052980 -0.583687 -0.812412 -0.291481 0.397730 -0.386107 0.229326 0.240124 0.219598 0.229336 0.219550 0.240132 0.295963 0.240864 0.240816 0.265230 0.266320 0.289817 0.00000 2.49336558e+00 -3.84947177e-01 5.53542115e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.3375 -0.9784 0.0014 6.4126 -101.5122 -87.5211 -87.1523 -12.5000 -0.0127 -0.0013 -9.4503 4.5408 4.9095 -12.5000 -0.0127 -0.0013 124.0034 19.1473 0.0196 -11.6876 8.6960 0.0344 -9.2181 -0.2223 0.0194 0.0059 -3733.8600 -909.5095 -261.7823 -33.3077 -0.1538 -20.2484 -0.0505 0.0258 -0.0644 -776.2264 -592.4373 -211.1713 -0.0509 0.0114 15.2386 0 -685.3630654 4.606E-9 1.23E-4 -7.0260774,3.3759511,3.6501264,-9.293434,-0.0094175,-0.0009962 C01 [X(C11H12N2O2)] 2.4933656 -0.3849472 0.0005535 @ -0.000013186 0.000129871 0.000091341 0.000066353 -0.000167404 0.000091574 0.000135666 0.000431078 -0.000002804 -0.000457775 -0.000139803 -0.000259977 0.000004823 0.000368613 -0.000010856 0.000145971 -0.000239035 -0.000001817 0.000023146 -0.000388895 0.000014243 -0.000011382 -0.000156442 -0.000100224 -0.000009663 -0.000155349 0.000101527 0.000012899 -0.000020326 0.000002420 0.000002605 -0.000105979 0.000011563 -0.000050765 0.000048771 -0.000007815 -0.000073990 0.000179503 -0.000005884 0.000210722 0.000072971 0.000060976 -0.000090491 0.000147546 0.000015093 -0.000043777 -0.000040482 0.000009321 -0.000008211 0.000056891 -0.000068247 0.000088077 -0.000020712 0.000008819 -0.000043508 -0.000039544 -0.000010830 0.000088223 -0.000020610 -0.000009162 -0.000008543 0.000057571 0.000068926 -0.000073645 -0.000074657 -0.000000268 0.000047119 -0.000040705 -0.000057802 0.000046141 -0.000037362 0.000061419 -0.000002056 0.000092538 0.000000092 0.000061308 0.000070015 -0.000000908 -0.000046059 -0.000008063 -0.000000721 192.1298999999999 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000097551 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H12N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11593.inp" -scrdir="/scratch/" chk=000097551-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 000097551 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 14 14 12 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 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000461 0.000124 0.006344 0.001902 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.293178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 955.7939754496 174 408 174 54 54 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 0 192.1298999999999 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280548 0.000000 6.421439 6.359385 0.000000 1.292738 1.294297 5.677514 0.000000 6.254266 5.332856 2.425395 5.148597 0.000000 4.782181 4.158936 2.371457 3.752214 1.526213 0.000000 7.002936 6.500894 1.328580 6.066113 1.552043 2.348493 0.000000 6.835779 5.659452 3.510198 5.676663 1.555510 2.556139 2.563282 0.000000 6.836129 5.659932 3.510145 5.676601 1.555508 2.556108 2.563324 2.556488 0.000000 4.989056 4.998389 1.436975 4.251093 2.384746 1.427617 2.219711 3.494283 3.494227 0.000000 3.654310 2.764537 3.684572 2.489861 2.666073 1.396199 3.736749 3.317423 3.317379 2.455072 0.000000 8.500452 7.924265 2.474070 7.549239 2.686176 3.807626 1.497747 3.254093 3.254245 3.665190 5.172531 0.000000 4.183489 4.819017 2.542646 3.784827 3.735425 2.476240 3.584219 4.746478 4.746407 1.408818 2.880673 4.967705 0.000000 2.381081 2.378802 4.200038 1.478292 3.888628 2.401712 4.646057 4.593538 4.593475 2.772853 1.419616 6.140297 2.441277 0.000000 2.773340 3.652424 3.787140 2.490199 4.323029 2.824032 4.611260 5.194226 5.194162 2.419162 2.490669 6.079582 1.410421 1.416214 0.000000 6.539722 5.064266 4.374654 5.313839 2.196323 2.849045 3.520146 1.104732 2.810425 4.058989 3.138958 4.295588 5.175790 4.469032 5.337762 0.000000 6.768805 5.822299 3.459646 5.709923 2.211548 2.795215 2.790012 1.103945 3.527092 3.443483 3.543171 3.505875 4.559057 4.608397 5.048757 1.787990 0.000000 7.924128 6.680728 4.036504 6.751156 2.202982 3.511834 2.866905 1.105040 2.792305 4.331752 4.358976 3.021936 5.661094 5.663427 6.224182 1.786182 1.793652 0.000000 6.539927 5.064676 4.374545 5.313612 2.196317 2.848910 3.520167 2.810522 1.104733 4.058827 3.138775 4.295751 5.175582 4.468807 5.337537 2.612305 3.829318 3.148104 0.000000 7.924408 6.681056 4.036587 6.751062 2.202994 3.511826 2.867065 2.792218 1.105039 4.331786 4.358906 3.022253 5.661112 5.663365 6.224165 3.147803 3.808870 2.572127 1.786174 0.000000 6.769597 5.823302 3.459509 5.710007 2.211550 2.795263 2.789991 3.527093 1.103945 3.443430 3.543262 3.505956 4.559007 4.608453 5.048774 3.829298 4.389493 3.808876 1.787988 1.793648 0.000000 3.967138 2.411056 4.570167 2.681968 3.023213 2.198754 4.369190 3.361800 3.361773 3.468561 1.093484 5.692602 3.973199 2.175424 3.465824 2.834635 3.751582 4.339907 2.834489 4.339796 3.751718 0.000000 8.951180 8.230284 3.207838 7.950044 2.992884 4.243392 2.159733 2.993166 3.674570 4.278805 5.538222 1.106983 5.599261 6.590703 6.638269 4.049971 3.128457 2.501649 4.587541 3.290932 4.193695 5.943592 0.000000 8.951585 8.230007 3.208881 7.949936 2.991806 4.243131 2.159819 3.672257 2.992216 4.279440 5.537797 1.106962 5.600224 6.590758 6.638904 4.585103 4.191739 3.287828 4.048796 2.500148 3.128544 5.942705 1.775003 0.000000 8.955234 8.624696 2.584011 8.113739 3.589851 4.465827 2.142537 4.220629 4.219871 3.978380 5.861429 1.100444 5.110933 6.657243 6.368603 5.290466 4.291406 4.044724 5.289872 4.044100 4.289963 6.509206 1.795337 1.795434 0.000000 4.856783 5.796060 2.826811 4.676461 4.557290 3.464912 4.075260 5.576987 5.576913 2.176671 3.973725 5.291925 1.093237 3.443396 2.188996 6.119101 5.302846 6.414753 6.118894 6.414792 5.302759 5.066408 5.975163 5.976554 5.205696 0.000000 2.413665 3.960596 4.717557 2.674692 5.415626 3.916004 5.642843 6.256410 6.256341 3.426535 3.462220 7.087806 2.191827 2.166466 1.093011 6.364187 6.051768 7.296853 6.363948 7.296832 6.051778 4.337901 7.662440 7.663244 7.296465 2.554547 0.000000 C11H12N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:12,8,9,15,13,11,7,14,6,10,5,3,4,1,2/E:(2,3)(14,15)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1,15.1/rA:27O1O1N2NCC3C3CCC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s1s2;;s5;s3s5;s5;s5;s3s6;s6;s7;s10;s4s11;s13s14;s8;s8;s8;s9;s9;s9;s11;s12;s12;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3403363 0.3616443 0.3044571 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= 6044 LenP2D= 20785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 4.22D-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= 170 170 170 170 170 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -684.971948590374 -685.111575455258 -0.139626864884 -685.308192317063 -0.196616861805 -684.924100478833 0.384091838230 -685.298257167877 -0.374156689044 -685.145124674136 0.153132493740 -685.354612433585 -0.209487759449 -685.360867963997 -0.006255530411 -685.363017584910 -0.002149620913 -685.363036917557 -0.000019332648 -685.363039826272 -0.000002908715 -685.363071896058 -0.000032069786 -685.363071995262 -0.000000099203 -685.363072046933 -0.000000051671 -685.363072058735 -0.000000011802 -685.363072189478 -0.000000130743 -685.363072194570 -0.000000005092 -685.363072194724 -0.000000000155 -685.363072194760 -0.000000000036 -685.363072194766 -0.000000000005 -685.363072195 20 6.821592583074e+02 -3.508804755295e+03 1.185488449343e+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=118595578. 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= 7.71D-15 1.19D-09 XBig12= 7.34D+02 2.21D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 3.94D+02 4.33D+00. 81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 1.20D+00 1.10D-01. 81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 1.17D-03 4.38D-03. 56 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 1.40D-07 5.02D-05. 14 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 1.79D-11 4.21D-07. 2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 3.92D-15 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 396 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 149.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.521 3.616 144.915 -0.005 -0.013 77.067 457.200 13.500 357.585 -0.007 -0.047 119.834 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.700S 2017-06-27T13:18:30.000+02:00 -18.79510 -18.79492 -14.20643 -14.01628 -9.97508 -9.97053 -9.95821 -9.95347 -9.94034 -9.93868 -9.93761 -9.93269 -9.91574 -9.91573 -9.91537 -1.10383 -0.94799 -0.90047 -0.81146 -0.76093 -0.73665 -0.70540 -0.68277 -0.64609 -0.62714 -0.60833 -0.55694 -0.53017 -0.51493 -0.47855 -0.46404 -0.46225 -0.45210 -0.43023 -0.42344 -0.41757 -0.41480 -0.39401 -0.39234 -0.37775 -0.37137 -0.36365 -0.35542 -0.35518 -0.33057 -0.33054 -0.31200 -0.30908 -0.26504 -0.25305 -0.25235 -0.23404 -0.23401 -0.23008 -0.13575 -0.08128 -0.06446 -0.01739 0.05164 0.05820 0.08280 0.08722 0.09602 0.09746 0.10470 0.11126 0.11496 0.12884 0.13166 0.13915 0.14758 0.14955 0.15867 0.16339 0.17108 0.17841 0.17984 0.18085 0.19692 0.19935 0.21775 0.22449 0.23844 0.25111 0.25895 0.26121 0.27068 0.28745 0.29707 0.30943 0.31401 0.31797 0.32712 0.34338 0.34556 0.34648 0.35929 0.37229 0.37423 0.37866 0.39375 0.39837 0.40200 0.40485 0.42999 0.44357 0.44615 0.45548 0.48463 0.48752 0.51000 0.51068 0.52454 0.54018 0.55229 0.55635 0.57578 0.60169 0.60478 0.61080 0.64010 0.66195 0.67503 0.68046 0.68424 0.69207 0.73511 0.74417 0.80404 0.81973 0.85111 0.87001 0.88340 0.91379 0.92139 0.92851 0.93364 0.96854 0.98615 1.01976 1.02444 1.04999 1.08227 1.10866 1.11043 1.11774 1.13046 1.15687 1.18993 1.20674 1.23244 1.27117 1.30733 1.34500 1.37069 1.42774 1.49331 1.55408 1.76102 22.28990 22.46704 22.51982 22.56380 22.58749 22.60247 22.62513 22.64979 22.67951 22.72515 22.77612 31.35152 31.53810 41.45355 41.56433 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 N N C C C C C C C C C C C H H H H H H H H H H H H -0.212306 -0.215393 -0.033227 0.013291 0.039557 0.386911 0.198354 -0.712674 -0.712650 -0.052923 -0.583767 -0.812401 -0.291453 0.397721 -0.386098 0.229320 0.240114 0.219587 0.229329 0.219539 0.240121 0.295981 0.240872 0.240825 0.265235 0.266316 0.289817 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 N N C C C C C C C C C C C -0.212306 -0.215393 -0.033227 0.013291 0.039557 0.386911 0.198354 -0.023653 -0.023660 -0.052923 -0.287786 -0.065468 -0.025137 0.397721 -0.096281 0.00000 -2.50273876e+00 -3.18082355e-01 -5.53201122e-04 2.25520883e+02 3.61608926e+00 1.44915254e+02 -4.71049727e-03 -1.28807493e-02 7.70667359e+01 -20.2866 -6.4957 -6.4508 -0.0004 0.0004 0.0006 52.5239 62.5872 101.4133 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 52.4008 62.5627 101.4058 117.3505 148.5331 183.0173 189.5113 232.4189 249.9125 251.0798 264.8084 289.7418 326.6786 330.3923 371.6420 462.6333 483.8419 529.1682 549.8147 566.8217 575.8825 625.8683 666.7982 690.3292 702.1013 755.8891 779.3345 815.6280 862.1614 875.4186 936.7999 937.5484 944.4488 991.0063 997.4689 997.6053 1037.0629 1052.7931 1099.3093 1116.6303 1138.8351 1149.1811 1204.8513 1212.9866 1240.5755 1257.0191 1284.9542 1358.5925 1378.1583 1391.6056 1398.2219 1413.3856 1438.9389 1439.8323 1453.3413 1457.1671 1464.2849 1469.1314 1482.3006 1484.5615 1537.6894 1595.5426 1624.1290 2976.6999 2983.3075 2984.7857 3047.4619 3079.0817 3083.1119 3088.9787 3092.1926 3117.2063 3168.1976 3169.1323 3188.4568 5.9899 5.4907 2.4409 1.3297 5.0172 3.8988 2.0500 1.1477 1.5847 2.1063 2.0874 4.5527 3.0570 6.2338 4.3346 3.0935 5.6330 5.3067 3.7942 4.8634 4.2073 3.5058 7.1487 5.3951 6.2089 5.5393 3.9883 3.5650 1.5271 5.3203 1.4867 2.1623 1.4149 1.3511 1.3148 1.8815 1.5717 1.8732 3.2738 1.3714 4.2950 2.1688 3.9179 8.7137 1.8537 3.1617 2.5775 10.0222 1.1727 1.3685 1.2043 3.6502 3.0576 1.5436 1.0486 2.7397 1.0472 1.0479 1.0650 1.1161 4.8910 8.1344 8.0070 1.0390 1.0345 1.0348 1.0955 1.1004 1.0996 1.1011 1.1007 1.0975 1.0915 1.0910 1.0965 0.0097 0.0127 0.0148 0.0108 0.0652 0.0769 0.0434 0.0365 0.0583 0.0782 0.0862 0.2252 0.1922 0.4009 0.3527 0.3901 0.7770 0.8755 0.6758 0.9206 0.8221 0.8091 1.8727 1.5148 1.8033 1.8648 1.4272 1.3973 0.6688 2.4023 0.7687 1.1198 0.7436 0.7818 0.7707 1.1032 0.9960 1.2233 2.3310 1.0075 3.2820 1.6875 3.3510 7.5538 1.6808 2.9434 2.5074 10.8992 1.3123 1.5614 1.3872 4.2962 3.7300 1.8855 1.3050 3.4275 1.3229 1.3325 1.3787 1.4492 6.8137 12.2009 12.4440 5.4245 5.4248 5.4318 5.9944 6.1470 6.1585 6.1905 6.2011 6.2832 6.4549 6.4559 6.5676 0.4554 0.1891 0.2377 2.0204 2.3507 6.5304 0.3846 0.0075 0.6014 0.0318 0.3688 0.8724 2.2295 1.0374 0.3859 4.0854 1.4018 2.5809 2.8484 1.0028 3.5549 5.1971 4.8396 0.7996 14.2302 21.4457 0.7039 1.1623 40.7578 3.3848 17.4697 9.2284 4.8119 0.7630 0.7857 4.2588 0.9713 14.6364 6.8282 32.9402 0.3614 10.7718 7.0742 496.6255 0.2623 21.4003 13.1478 121.3772 12.5813 23.3439 4.3900 3.1380 55.1526 43.3154 26.1916 17.8538 2.4593 0.0028 17.2335 23.3649 119.0309 14.0420 29.9402 10.6358 19.6163 35.6388 12.4447 0.1646 43.3008 13.6875 29.1185 8.2880 1.1129 2.3404 1.9467 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.24 0.00 0.00 0.41 0.00 0.00 0.04 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.07 0.01 -0.15 -0.14 -0.01 0.15 -0.14 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 -0.16 -0.25 0.01 -0.27 -0.07 0.01 -0.16 -0.19 -0.01 0.16 -0.25 -0.01 0.16 -0.19 -0.01 0.27 -0.07 0.00 0.00 0.06 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