Gaussian 09 GINC-KIMIK2029 CBGUSER 000102866 EM64L-G09RevD.01 30-Jul-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 204.1405999999999 0 1 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,5,10,9,7,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1s4s5;s5;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s5;s6;s6;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29313.inp" -scrdir="/scratch/" chk=000102866.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 000102866 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 5 6 6 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 7 10 4 6 9 7 10 6 7 8 17 18 19 20 21 22 11 12 13 14 23 15 24 25 26 27 16 28 16 29 30 1.2229 1.2318 1.4019 1.4575 1.4097 1.4129 1.4042 1.5306 1.5147 1.5223 1.0948 1.0969 1.0957 1.0947 1.0955 1.0946 1.4035 1.4034 1.5064 1.3949 1.0875 1.3948 1.0869 1.0934 1.0939 1.0929 1.3949 1.086 1.395 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 4 4 6 3 3 7 6 6 6 7 7 8 3 3 3 5 5 18 1 1 4 5 5 5 20 20 21 3 3 11 2 2 4 9 9 14 9 9 15 10 10 10 25 25 26 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 7 10 10 7 8 17 8 17 17 5 18 19 18 19 19 4 5 5 20 21 22 21 22 22 11 12 12 4 13 13 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 16 29 29 15 30 30 108.3425 119.1808 119.0642 109.5404 117.1988 130.541 102.5526 113.0331 110.3857 110.2808 110.0733 110.2715 103.4461 108.565 114.4357 109.9878 112.5088 107.7905 128.2701 123.9356 107.7284 110.7621 110.4215 112.1819 108.0075 108.2051 107.0954 120.59 120.6078 118.8022 124.7839 120.5241 114.6462 120.5915 120.403 119.0044 120.6091 121.7215 117.6636 110.5188 109.4091 109.7133 108.1096 110.0433 109.0114 120.0071 120.0105 119.9823 119.9947 120.0352 119.9698 119.9954 120.0078 119.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 9 9 4 4 4 9 9 9 4 4 6 6 3 3 10 10 3 3 7 7 7 7 7 8 8 8 17 17 17 6 6 8 8 17 17 6 6 6 7 7 7 17 17 17 3 3 12 12 3 3 11 11 2 2 2 4 4 4 9 9 23 23 9 9 24 24 11 11 28 28 12 12 29 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 7 10 5 18 19 5 18 19 11 12 11 12 1 5 1 5 2 13 2 13 3 18 19 3 18 19 3 18 19 1 4 1 4 1 4 20 21 22 20 21 22 20 21 22 14 23 14 23 15 24 15 24 25 26 27 25 26 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -18.9071 144.3988 121.5668 -75.1273 28.6704 -88.1403 151.4204 -111.857 131.3322 10.8929 163.7262 -16.2645 -59.9929 120.0164 -176.4986 0.6069 23.1474 -159.7471 -9.1299 173.33 150.001 -27.5391 -26.7394 89.0648 -150.7591 91.981 -152.2148 -32.0387 -143.9888 -28.1845 91.9915 -166.2093 16.5296 73.1525 -104.1086 -48.7375 134.0014 61.3389 -179.0618 -59.6847 175.4733 -64.9273 54.4497 -62.754 56.8454 176.2224 -179.9881 -0.3748 0.0028 179.6161 179.9988 -0.9009 0.0079 179.1082 137.304 18.3732 -101.1735 -45.0413 -163.9721 76.4812 -0.0134 179.9127 -179.632 0.294 -0.008 179.7886 -179.1439 0.6527 0.0133 -179.9627 -179.9127 0.1113 -0.0027 179.9733 -179.7994 0.1765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7262 LenP2D= 24568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.87D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00395 0.00665 0.00927 0.01321 0.01426 0.01584 0.02006 0.02060 0.02092 0.02115 0.02150 0.02156 0.02157 0.02167 0.02171 0.02251 0.03356 0.03565 0.04100 0.04514 0.05324 0.05590 0.05724 0.06078 0.06498 0.07000 0.07190 0.08610 0.08942 0.13585 0.15394 0.15804 0.15996 0.15998 0.15999 0.16001 0.16012 0.16019 0.16050 0.16178 0.16287 0.18596 0.20012 0.21795 0.21945 0.21981 0.23120 0.24201 0.24589 0.25165 0.25692 0.28277 0.29448 0.29663 0.30279 0.32001 0.33944 0.34148 0.34187 0.34216 0.34277 0.34284 0.34317 0.34459 0.34537 0.34680 0.35135 0.35266 0.35282 0.35314 0.35628 0.40881 0.41790 0.42116 0.43159 0.43714 0.44693 0.45898 0.46248 0.46642 0.48314 0.89588 0.92832 RFO step: Lambda=-3.26841230D-07. 1 2 3 0.00170150 0.00000160 0.00000000 0.00000178 0.00000149 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.36958 2.36809 2.72819 2.83783 2.72037 2.70106 2.72318 2.93207 2.90970 2.92860 2.08611 2.08748 2.07871 2.08679 2.08627 2.08716 2.68566 2.68040 2.86628 2.66298 2.07054 2.66793 2.06706 2.08480 2.07934 2.08546 2.67419 2.07082 2.67015 2.07091 2.06903 1.83001 2.03189 2.07863 1.94679 2.06947 2.24898 1.78820 2.00129 1.95078 1.93227 1.87752 1.90750 1.82709 1.90742 1.91042 1.93729 1.97102 1.90841 2.19793 2.21527 1.86986 1.92287 1.92620 1.94344 1.89035 1.88768 1.89192 2.05410 2.14551 2.08291 2.09155 2.16366 2.02786 2.09763 2.09101 2.09397 2.09272 2.10236 2.08809 1.94787 1.87546 1.94748 1.92443 1.84881 1.92046 2.10513 2.08171 2.09615 2.11002 2.07898 2.09418 2.07766 2.10254 2.10289 -0.36565 2.59139 1.97148 -1.35466 0.52726 -1.54896 2.64464 -1.78363 2.42333 0.33374 3.09699 -0.00515 -0.96686 2.21419 -3.11096 0.04660 0.23909 -2.88654 0.08135 -3.07563 3.00196 -0.15502 -0.48936 1.56657 -2.56629 1.60501 -2.62224 -0.47192 -2.49491 -0.43898 1.71134 -2.84726 0.27817 1.29419 -1.86357 -0.78897 2.33645 1.20580 -2.99066 -0.88866 -3.06501 -0.97828 1.12373 -0.99999 1.08673 -3.09445 -3.12952 -0.02414 -0.02591 3.07946 3.11586 -0.02052 0.01434 -3.12204 2.11578 0.00399 -2.10268 -1.00972 -3.12151 1.05501 0.01806 3.13851 -3.08725 0.03320 0.00523 -3.13784 -3.14154 -0.00142 0.00155 3.12858 -3.11873 0.00831 -0.01323 -3.14026 3.12985 0.00282 0.00003 0.00007 -0.00005 -0.00009 -0.00003 0.00000 0.00013 -0.00009 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00002 -0.00008 -0.00004 0.00000 -0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00005 0.00000 0.00000 0.00002 0.00005 -0.00006 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00008 0.00006 0.00003 -0.00011 -0.00002 0.00013 -0.00002 -0.00003 0.00006 -0.00002 -0.00001 0.00004 0.00000 -0.00003 0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00007 0.00007 0.00003 -0.00032 -0.00002 0.00024 0.00026 -0.00014 0.00009 -0.00002 0.00001 -0.00004 0.00009 0.00002 -0.00004 0.00003 0.00008 0.00000 -0.00012 -0.00003 -0.00002 -0.00008 -0.00004 -0.00001 0.00002 -0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00028 0.00027 0.00020 -0.00010 0.00023 -0.00029 -0.00001 0.00017 0.00011 -0.00005 -0.00032 0.00005 0.00013 0.00029 -0.00036 -0.00004 -0.00014 0.00013 -0.00017 0.00019 -0.00003 -0.00011 -0.00009 -0.00002 0.00015 -0.00009 0.00018 -0.00033 0.00023 0.00011 -0.00015 -0.00005 0.00020 -0.00002 -0.00024 0.00025 -0.00017 -0.00017 0.00034 -0.00002 -0.00017 -0.00002 0.00024 -0.00007 0.00004 -0.00008 0.00009 -0.00001 0.00009 0.00000 -0.00010 0.00006 0.00000 -0.00006 0.00098 0.00015 0.00177 0.00095 -0.00057 -0.00074 -0.00085 -0.00142 -0.00159 -0.00170 -0.00047 -0.00089 0.00049 0.00006 -0.00157 -0.00095 -0.00072 -0.00010 -0.00029 -0.00060 -0.00124 -0.00155 0.00007 0.00047 0.00051 0.00010 0.00050 0.00053 0.00040 0.00080 0.00083 0.00111 0.00047 0.00093 0.00030 0.00109 0.00046 -0.00110 -0.00104 -0.00089 -0.00104 -0.00098 -0.00083 -0.00142 -0.00136 -0.00121 -0.00045 -0.00086 -0.00004 -0.00044 0.00043 0.00039 0.00001 -0.00003 0.00137 0.00119 0.00125 0.00169 0.00150 0.00157 0.00003 -0.00003 0.00044 0.00038 0.00003 0.00001 0.00007 0.00005 0.00001 -0.00005 0.00007 0.00001 -0.00004 0.00002 -0.00002 0.00004 -0.00001 0.00005 -0.00013 -0.00005 -0.00004 -0.00011 0.00010 -0.00019 -0.00008 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00005 0.00000 0.00002 -0.00006 -0.00014 -0.00005 0.00001 0.00003 -0.00003 0.00003 -0.00006 0.00000 0.00009 -0.00003 -0.00009 0.00001 0.00000 0.00013 0.00009 -0.00022 0.00007 -0.00030 0.00028 0.00008 -0.00012 0.00012 -0.00007 0.00000 0.00000 -0.00002 0.00017 -0.00011 0.00031 -0.00024 -0.00010 0.00020 -0.00013 -0.00007 0.00000 0.00011 0.00000 -0.00002 -0.00010 0.00000 -0.00012 0.00002 0.00011 -0.00040 -0.00004 0.00046 -0.00010 -0.00014 0.00023 -0.00003 -0.00004 0.00006 -0.00005 -0.00004 0.00029 -0.00011 -0.00031 0.00021 0.00001 0.00003 -0.00003 -0.00005 0.00013 -0.00008 0.00005 0.00008 -0.00013 0.00073 0.00103 0.00061 0.00091 -0.00044 -0.00087 -0.00079 -0.00050 -0.00094 -0.00085 -0.00071 -0.00084 -0.00065 -0.00078 -0.00037 -0.00072 -0.00063 -0.00098 0.00008 0.00087 0.00039 0.00119 0.00002 0.00037 0.00029 -0.00007 0.00027 0.00020 -0.00007 0.00028 0.00020 0.00007 0.00042 0.00019 0.00055 0.00024 0.00059 0.00062 0.00066 0.00074 0.00060 0.00064 0.00072 0.00055 0.00060 0.00067 -0.00012 -0.00030 0.00001 -0.00018 0.00021 0.00024 0.00008 0.00012 -0.00221 -0.00202 -0.00244 -0.00304 -0.00285 -0.00327 -0.00026 0.00016 -0.00007 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0.00028 -0.00085 -0.00036 0.00010 0.00084 0.00080 0.00003 0.00077 0.00073 0.00033 0.00107 0.00103 0.00117 0.00090 0.00112 0.00085 0.00133 0.00105 -0.00048 -0.00038 -0.00015 -0.00044 -0.00033 -0.00011 -0.00087 -0.00076 -0.00054 -0.00057 -0.00116 -0.00004 -0.00062 0.00064 0.00063 0.00009 0.00008 -0.00084 -0.00084 -0.00119 -0.00135 -0.00135 -0.00170 -0.00023 0.00013 0.00038 0.00073 0.00012 0.00010 0.00012 0.00011 0.00043 0.00031 0.00007 -0.00005 -0.00037 -0.00026 -0.00036 -0.00024 2.36964 2.36821 2.72809 2.83746 2.72032 2.70119 2.72355 2.93175 2.90970 2.92857 2.08615 2.08742 2.07881 2.08681 2.08618 2.08719 2.68576 2.68035 2.86603 2.66290 2.07052 2.66788 2.06699 2.08482 2.07930 2.08542 2.67423 2.07080 2.67006 2.07093 2.06903 1.83042 2.03225 2.07861 1.94675 2.06941 2.24897 1.78827 2.00135 1.95101 1.93215 1.87720 1.90755 1.82720 1.90788 1.90995 1.93756 1.97064 1.90843 2.19796 2.21533 1.86977 1.92276 1.92622 1.94342 1.89049 1.88749 1.89210 2.05365 2.14576 2.08314 2.09100 2.16357 2.02852 2.09751 2.09064 2.09445 2.09253 2.10215 2.08849 1.94780 1.87526 1.94775 1.92456 1.84843 1.92072 2.10506 2.08183 2.09610 2.11007 2.07911 2.09400 2.07777 2.10262 2.10270 -0.36394 2.59258 1.97387 -1.35280 0.52625 -1.55057 2.64300 -1.78556 2.42080 0.33119 3.09581 -0.00688 -0.96702 2.21347 -3.11290 0.04492 0.23775 -2.88761 0.08114 -3.07535 3.00111 -0.15538 -0.48926 1.56741 -2.56549 1.60504 -2.62147 -0.47119 -2.49458 -0.43790 1.71237 -2.84609 0.27906 1.29531 -1.86272 -0.78764 2.33750 1.20531 -2.99104 -0.88881 -3.06545 -0.97861 1.12361 -1.00087 1.08597 -3.09499 -3.13009 -0.02530 -0.02595 3.07884 3.11650 -0.01989 0.01443 -3.12195 2.11493 0.00315 -2.10387 -1.01107 -3.12286 1.05331 0.01783 3.13864 -3.08687 0.03393 0.00535 -3.13774 -3.14142 -0.00131 0.00197 3.12889 -3.11866 0.00826 -0.01360 -3.14052 3.12949 0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000029 0.006911 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.208615e-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 R28 R29 R30 R31 1 2 3 3 3 4 4 5 5 5 5 6 6 8 8 8 9 9 10 11 11 12 12 13 13 13 14 14 15 15 16 7 10 4 6 9 7 10 6 7 8 17 18 19 20 21 22 11 12 13 14 23 15 24 25 26 27 16 28 16 29 30 1.2539 1.2531 1.4437 1.5017 1.4396 1.4293 1.441 1.5516 1.5397 1.5497 1.1039 1.1046 1.1 1.1043 1.104 1.1045 1.4212 1.4184 1.5168 1.4092 1.0957 1.4118 1.0938 1.1032 1.1003 1.1036 1.4151 1.0958 1.413 1.0959 1.0949 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 4 4 6 3 3 7 6 6 6 7 7 8 3 3 3 5 5 18 1 1 4 5 5 5 20 20 21 3 3 11 2 2 4 9 9 14 9 9 15 10 10 10 25 25 26 11 11 16 12 12 16 14 14 15 3 3 3 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 7 10 10 7 8 17 8 17 17 5 18 19 18 19 19 4 5 5 20 21 22 21 22 22 11 12 12 4 13 13 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 16 29 29 15 30 30 104.8519 116.4186 119.0965 111.5428 118.5722 128.8569 102.4563 114.6656 111.7717 110.7109 107.5738 109.2918 104.6847 109.2869 109.4592 110.9986 112.931 109.3438 125.9323 126.9255 107.1351 110.1724 110.3633 111.351 108.3092 108.1564 108.3991 117.6913 122.9285 119.3422 119.8371 123.9687 116.1878 120.1854 119.8063 119.9757 119.9042 120.4563 119.6388 111.6047 107.4559 111.5823 110.2617 105.9289 110.0345 120.6152 119.2734 120.1003 120.8955 119.1167 119.9877 119.041 120.4667 120.487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 6 6 9 9 4 4 4 9 9 9 4 4 6 6 3 3 10 10 3 3 7 7 7 7 7 8 8 8 17 17 17 6 6 8 8 17 17 6 6 6 7 7 7 17 17 17 3 3 12 12 3 3 11 11 2 2 2 4 4 4 9 9 23 23 9 9 24 24 11 11 28 28 12 12 29 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 4 4 6 6 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 10 7 10 5 18 19 5 18 19 11 12 11 12 1 5 1 5 2 13 2 13 3 18 19 3 18 19 3 18 19 1 4 1 4 1 4 20 21 22 20 21 22 20 21 22 14 23 14 23 15 24 15 24 25 26 27 25 26 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -20.9501 148.476 112.9576 -77.6163 30.2097 -88.7489 151.5265 -102.1947 138.8467 19.1221 177.4443 -0.2953 -55.3968 126.8636 -178.2447 2.6699 13.6991 -165.3864 4.6611 -176.2207 171.9997 -8.8821 -28.0383 89.758 -147.0377 91.9603 -150.2433 -27.0391 -142.948 -25.1516 98.0526 -163.1359 15.9378 74.1516 -106.7747 -45.2049 133.8688 69.0871 -171.3523 -50.9163 -175.6119 -56.0514 64.3847 -57.2955 62.2651 -177.2988 -179.3082 -1.3834 -1.4846 176.4402 178.5254 -1.1756 0.8216 -178.8795 121.2251 0.2284 -120.4747 -57.8527 -178.8493 60.4476 1.0348 179.8233 -176.8865 1.9021 0.2998 -179.7848 -179.9968 -0.0813 0.0886 179.2545 -178.69 0.476 -0.7581 -179.9239 179.3272 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,5,10,9,7,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1s4s5;s5;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s5;s6;s6;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.299950 0.000000 3.487759 2.763523 0.000000 2.373173 2.337247 1.401862 0.000000 2.420346 4.579635 2.346192 2.365149 0.000000 3.550631 4.012546 1.457534 2.318542 1.530593 0.000000 1.222898 3.634586 2.299204 1.412865 1.514727 2.375893 0.000000 3.107207 5.587124 3.191616 3.301635 1.522313 2.546265 2.492063 0.000000 4.518578 3.250122 1.409681 2.424759 3.367683 2.471409 3.400873 3.687289 0.000000 3.111481 1.231834 2.395092 1.404190 3.724991 3.541960 2.558714 4.679549 3.121521 0.000000 5.810738 4.118296 2.443477 3.698393 4.309974 3.092432 4.636799 4.578226 1.403477 4.293569 0.000000 4.624971 3.617286 2.443590 2.828753 3.997077 3.555725 3.735109 3.955119 1.403356 3.326898 2.415987 0.000000 2.961177 2.381558 3.737175 2.450591 4.476902 4.718398 3.021161 5.314574 4.437644 1.506450 5.701730 4.316669 0.000000 6.916379 5.075355 3.720420 4.843116 5.500620 4.405664 5.798159 5.499108 2.430641 5.320146 1.394880 2.789620 6.639250 0.000000 5.954938 4.678139 3.720540 4.216603 5.258975 4.742336 5.105817 4.992175 2.430685 4.575835 2.789893 1.394806 5.495834 2.416055 0.000000 6.977526 5.312550 4.216417 5.050516 5.898967 5.086611 5.992028 5.676370 2.806735 5.436661 2.416121 2.415950 6.552010 1.394916 1.394968 0.000000 2.707744 5.271012 3.237675 3.190100 1.094781 2.169944 2.152039 2.161211 4.369166 4.432144 5.198502 5.082573 5.061487 6.437923 6.344599 6.932685 0.000000 3.933650 4.085701 2.084580 2.795538 2.166452 1.096851 2.862303 3.440357 3.240288 3.777364 3.668106 4.442276 4.959090 5.044723 5.632765 5.881013 2.341080 0.000000 4.466443 4.845136 2.155532 3.260187 2.197134 1.095722 3.319274 2.657744 2.614674 4.478500 2.816904 3.729749 5.704849 4.000943 4.688639 4.799144 2.754174 1.771470 0.000000 4.121030 6.358584 3.747439 4.162065 2.167301 2.818679 3.449230 1.094668 4.114715 5.562840 4.710929 4.533261 6.325080 5.563865 5.414128 5.875062 2.526355 3.634710 2.523155 0.000000 2.949901 6.199904 4.072949 3.867047 2.163614 3.492391 2.781958 1.095461 4.627673 5.160283 5.616454 4.704650 5.509518 6.498214 5.728381 6.546901 2.484228 4.277275 3.714636 1.771936 0.000000 3.400683 5.315356 3.010740 3.162247 2.184884 2.827270 2.725072 1.094569 3.122193 4.452084 4.075185 3.088207 5.114769 4.815547 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4.481961 4.067690 4.624868 3.106699 3.883199 2.784444 1.788695 1.791213 0.000000 6.116494 4.631569 2.654766 4.087637 4.261235 2.882285 4.869751 4.640490 2.183653 4.887401 1.095681 3.443753 6.364886 2.174676 3.913559 3.443886 5.040047 3.302191 2.322532 4.720931 5.708654 4.218219 0.000000 3.996512 3.002365 2.768226 2.520150 4.045744 3.975507 3.346492 4.112432 2.186605 2.740763 3.447421 1.093844 3.613010 3.918788 2.171889 3.442771 5.098810 4.829798 4.360804 5.018035 4.517263 3.338545 4.355033 0.000000 2.609151 3.180946 4.189450 2.803730 4.539268 5.058298 3.017533 5.180939 4.759384 2.179441 6.168298 4.348853 1.103226 7.038139 5.522180 6.775984 5.097363 5.456856 5.980515 6.263912 5.088495 5.065896 6.726124 3.373455 0.000000 3.952693 2.547045 4.601912 3.413562 5.550988 5.654946 4.100181 6.479539 5.225732 2.124293 6.509398 4.971738 1.100337 7.401143 6.096006 7.234490 6.065372 5.802923 6.617344 7.501481 6.583940 6.351156 6.962246 4.170562 1.807936 0.000000 2.572351 3.177189 4.166932 2.821883 4.391345 4.784404 2.950404 5.470726 5.167688 2.179430 6.470850 5.220462 1.103578 7.575514 6.544693 7.619705 4.658128 4.821014 5.848288 6.445248 5.482046 5.634498 6.761213 4.466669 1.761608 1.805724 0.000000 7.876093 6.060518 4.614469 5.869647 6.199335 5.099544 6.707366 6.078580 3.441647 6.489929 2.167222 3.920740 7.927779 1.095831 3.433992 2.181476 7.112554 5.725770 4.420471 6.109029 7.058118 5.306880 2.492674 5.014498 8.102970 8.403436 8.559929 0.000000 6.380369 4.899427 4.673929 4.903357 6.065782 5.790569 5.705164 5.711999 3.437574 5.056362 3.914592 2.167908 5.935316 3.433688 1.095877 2.178383 7.166720 6.720319 5.765152 6.369613 6.165169 4.668357 5.009185 2.486001 5.633296 6.266766 6.881733 4.345152 0.000000 8.002612 6.179302 5.377622 6.194952 6.934524 6.237677 7.051847 6.542750 3.939425 6.571891 3.446024 3.449398 7.776677 2.184612 2.182904 1.094885 7.998100 7.088143 5.807698 6.840334 7.271075 5.514671 4.348337 4.345380 7.692017 8.139954 8.627087 2.519858 2.516209 0.000000 0.7962251 0.4312632 0.3421406 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7251 LenP2D= 24455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.237569778883 -723.932439832076 0.305129946806 -724.544128644421 -0.611688812344 -724.643241045340 -0.099112400919 -724.653973361322 -0.010732315982 -724.656926990313 -0.002953628991 -724.657205882460 -0.000278892147 -724.657229860525 -0.000023978064 -724.657236056034 -0.000006195510 -724.657186238191 0.000049817843 -724.657185915052 0.000000323139 -724.657186634422 -0.000000719370 -724.657186712361 -0.000000077940 -724.657186771630 -0.000000059268 -724.657186772455 -0.000000000825 -724.657186772625 -0.000000000170 -724.657186772670 -0.000000000045 -724.657186772664 0.000000000006 -724.657186773 18 7.221591841119e+02 -3.925311735087e+03 1.360514918488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.72477197e-01 -1.36937974e+00 1.34930680e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.039091766 0.015097488 0.022067759 -0.028544856 0.007718655 -0.021555134 -0.025091052 -0.002603804 -0.020999539 -0.009218848 -0.008114355 -0.001339953 -0.005890222 -0.006166764 -0.011405448 0.011672601 -0.007889345 -0.016603665 -0.013205011 -0.012855395 -0.002611842 0.002369471 -0.005787895 0.009740751 0.001275809 0.006688648 0.010197456 0.032689145 0.017053547 0.016369429 0.001780571 -0.005749753 -0.013140604 0.003339408 0.004913693 0.012030709 -0.002163323 0.000213539 0.008283082 -0.003057527 -0.003320869 -0.003871664 -0.000601572 0.002545481 0.004682885 -0.015431769 0.001770265 0.006804127 0.006393442 -0.001340664 0.000784144 0.003320396 -0.002285000 -0.007580701 -0.006648877 0.003522687 0.002503579 -0.002363695 -0.005178667 -0.002198972 0.004294633 -0.001759096 0.003967669 -0.006126934 0.003166106 0.001772075 0.003077817 -0.000254846 -0.005689968 0.007224887 0.001322342 0.000399063 0.006280014 -0.004027759 0.005305878 -0.001738245 0.004304195 -0.003588403 0.008081277 -0.002413675 0.001618627 -0.004378688 -0.001267868 -0.004441622 -0.000277500 0.001819204 0.006225456 -0.006153115 0.000879906 0.002274824 0.039091766 0.010154778 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -724.673973737408 -724.674077330191 -0.000103592783 -724.674074579899 0.000002750292 -724.674077970012 -0.000003390114 -724.674148682106 -0.000070712093 -724.674148707671 -0.000000025565 -724.674148864454 -0.000000156783 -724.674148971742 -0.000000107288 -724.674149004670 -0.000000032928 -724.674149005373 -0.000000000704 -724.674149005512 -0.000000000139 -724.674149005504 0.000000000008 -724.674149006 12 7.211621776977e+02 -3.898428786751e+03 1.347792344068e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 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= 17766 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.772363 -18.758578 -14.087957 -14.063904 -10.031071 -10.024448 -9.955781 -9.952781 -9.940569 -9.909418 -9.908666 -9.908067 -9.907720 -9.907138 -9.903900 -9.902469 -0.999240 -0.969787 -0.937479 -0.806997 -0.772175 -0.746501 -0.686713 -0.679780 -0.670900 -0.639616 -0.608871 -0.567493 -0.561076 -0.543267 -0.501023 -0.473366 -0.452224 -0.443123 -0.432176 -0.426415 -0.412724 -0.404540 -0.397497 -0.389100 -0.386076 -0.377331 -0.371603 -0.365879 -0.356510 -0.349339 -0.344859 -0.335923 -0.327456 -0.321461 -0.314949 -0.305993 -0.281061 -0.245469 -0.234583 -0.227708 -0.218998 -0.182001 -0.083340 -0.040376 -0.035409 -0.021246 0.044289 0.067128 0.076617 0.085174 0.088163 0.099858 0.102690 0.109406 0.113559 0.127358 0.132162 0.133296 0.141047 0.149086 0.154776 0.161090 0.165611 0.171919 0.174391 0.178522 0.187228 0.200221 0.214732 0.224879 0.227812 0.238328 0.240323 0.249228 0.258195 0.267009 0.270113 0.276183 0.291259 0.292111 0.302444 0.317902 0.325476 0.332677 0.336232 0.351448 0.356008 0.363753 0.370231 0.376601 0.382928 0.388507 0.394027 0.404337 0.407904 0.414357 0.423329 0.431291 0.444022 0.448509 0.457841 0.470181 0.474146 0.480068 0.489059 0.504828 0.528163 0.544308 0.575229 0.592851 0.606848 0.622705 0.631978 0.642451 0.652565 0.690589 0.695123 0.710692 0.741104 0.760325 0.786574 0.797459 0.820937 0.835661 0.869884 0.886907 0.895988 0.903343 0.915375 0.934469 0.946049 0.966549 0.970243 0.983988 1.001785 1.011386 1.056086 1.063439 1.070345 1.091308 1.105761 1.114206 1.130983 1.133382 1.164432 1.198404 1.254281 1.266948 1.302850 1.337264 1.369640 1.423746 1.500939 1.559084 1.667947 1.690727 22.295585 22.377630 22.410303 22.535554 22.547733 22.558791 22.608897 22.615945 22.637384 22.648403 22.680873 22.771803 31.459715 31.545950 41.531171 41.542492 29.116729 29.116818 22.045049 22.047379 15.956568 15.958234 15.957028 15.956239 15.956653 15.956012 15.955883 15.954860 15.956860 15.954725 15.954643 15.956184 2.197329 2.628847 2.332362 1.910161 1.565482 1.612611 1.549343 1.584001 1.621289 1.598682 1.606810 1.473237 1.612998 1.521235 1.387582 1.466254 1.182569 1.312966 1.500371 1.442590 1.275378 1.331860 1.482535 1.447339 1.506148 1.215743 1.653697 1.800670 1.432283 1.417088 1.245720 1.162567 1.480191 1.410676 1.377762 1.369001 1.758780 1.886649 2.028908 1.272700 2.381286 1.737522 2.157274 1.404874 1.665716 2.039355 2.619858 1.641984 1.342740 1.093297 1.326140 1.371344 1.395465 1.317166 1.674955 1.454460 1.387914 1.173018 1.258936 1.281131 1.572094 1.091806 1.283304 1.377755 1.181614 1.579433 1.331194 1.997354 1.553538 1.095053 1.314453 1.530951 1.334794 1.435156 1.669833 1.445375 1.411122 1.449377 1.563020 1.577587 1.507339 1.518467 1.721912 1.936931 1.938134 1.760388 2.026738 1.933691 1.731117 1.910566 2.169053 1.604662 1.831930 2.087782 1.764253 1.937235 1.816091 1.929875 2.018866 2.348283 1.894952 2.119935 2.012741 2.785759 2.515023 2.360910 2.296101 1.913902 2.117005 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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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85914 0.97718 0.85747 1.04455 1.31106 1.01987 0.26487 0.41991 0.31599 1.13255 0.85912 0.97963 0.85970 1.11876 1.22280 1.02580 0.30658 0.35619 0.33387 1.15939 0.83073 0.83122 0.82420 0.87173 1.01873 1.10278 0.02812 0.18126 0.26879 1.15935 0.83083 0.83399 0.74372 0.96585 0.97787 1.08725 0.17793 0.09955 0.33748 1.17429 0.81407 0.72563 0.59964 0.89955 0.87118 0.86628 0.10862 0.09020 0.04683 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0.51580 0.24684 0.50155 0.24176 0.50570 0.24310 0.50177 0.23904 0.51620 0.25878 0.51598 0.25925 0.51566 0.25500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202558 -0.195011 -0.116944 -0.213833 -0.196304 -0.471823 0.182227 -0.705252 0.467116 0.229229 -0.395093 -0.352575 -0.738401 -0.205948 -0.222755 -0.260323 0.263400 0.257188 0.245211 0.227687 0.244485 0.241156 0.235535 0.237363 0.256696 0.251200 0.259183 0.225028 0.224769 0.229345 0.00000 -5.82518202e-02 -1.40840623e+00 -6.22641459e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1481 -3.5798 -0.1583 3.5864 -93.6466 -95.1308 -90.9585 3.6587 -5.0940 10.2917 -0.4013 -1.8855 2.2868 3.6587 -5.0940 10.2917 -57.0890 -23.6942 -13.6565 25.1928 13.1664 -22.2551 -8.9190 -0.9746 4.2130 -1.7595 -2668.5681 -1355.4857 -528.7036 24.3912 -94.1274 -37.4408 -11.4920 -22.8559 -19.5400 -659.1467 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-0.000008452 -0.000020692 0.000040929 0.000032292 -0.000003326 -0.000009978 -0.000021532 -0.000031054 0.000014744 -0.000018144 -0.000002411 -0.000021265 -0.000014911 -0.000005720 0.000008219 -0.000013159 0.000048412 0.000004992 -0.000009138 0.000011429 -0.000023078 -0.000005542 0.000000590 0.000010397 -0.000014420 0.000016688 204.1405999999999 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,5,10,9,7,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1s4s5;s5;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s5;s6;s6;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000102866 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,5,10,9,7,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1s4s5;s5;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s5;s6;s6;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29931.inp" -scrdir="/scratch/" chk=000102866-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 000102866 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000080 0.091964 0.025842 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.462550e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1104.8000622133 188 440 188 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,5,10,9,7,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1s4s5;s5;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s5;s6;s6;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.316819 0.000000 3.581104 2.762576 0.000000 2.391421 2.333216 1.443695 0.000000 2.502604 4.661740 2.417418 2.389700 0.000000 3.621064 4.114512 1.501716 2.334700 1.551587 0.000000 1.253930 3.685901 2.375439 1.429341 1.539744 2.410154 0.000000 3.222518 5.618906 3.299235 3.377079 1.549746 2.610763 2.541713 0.000000 4.533265 3.176152 1.439560 2.450704 3.371503 2.535741 3.402034 3.683438 0.000000 3.081658 1.253137 2.480093 1.441046 3.793086 3.630401 2.589229 4.769905 3.202439 0.000000 5.806811 4.233125 2.448181 3.745195 4.214759 3.072510 4.610352 4.403484 1.421189 4.480728 0.000000 4.653271 3.282812 2.510800 2.854775 4.098470 3.696251 3.769489 4.110559 1.418408 3.279550 2.450973 0.000000 2.866423 2.448464 3.840427 2.511257 4.505323 4.759586 3.023384 5.426797 4.588207 1.516774 5.931249 4.428214 0.000000 6.904116 5.144047 3.747866 4.903545 5.412588 4.414705 5.771515 5.311741 2.453474 5.506418 1.409190 2.825023 6.908925 0.000000 5.976286 4.392238 3.788424 4.266164 5.328778 4.870125 5.132294 5.081728 2.449857 4.584284 2.818780 1.411808 5.676106 2.437290 0.000000 6.988320 5.222624 4.282874 5.125280 5.895495 5.173047 6.000515 5.616945 2.844546 5.561694 2.453470 2.457305 6.813048 1.415119 1.412985 0.000000 2.742941 5.407668 3.319939 3.198254 1.103922 2.212843 2.148461 2.179629 4.406558 4.487637 5.154977 5.191761 5.012246 6.395304 6.430843 6.961301 0.000000 4.009538 4.304730 2.138045 2.823723 2.203643 1.104646 2.916727 3.506923 3.351409 3.898073 3.748505 4.583982 4.972091 5.143313 5.779073 6.023281 2.399049 0.000000 4.544699 4.873058 2.136768 3.252259 2.224278 1.100006 3.345066 2.714556 2.605443 4.534840 2.657143 3.841915 5.745347 3.888998 4.777091 4.807961 2.842290 1.798676 0.000000 4.205670 6.475476 3.932006 4.280639 2.191224 2.943739 3.500254 1.104282 4.247583 5.710113 4.653726 4.839912 6.452303 5.504259 5.671213 5.971946 2.502245 3.729958 2.696534 0.000000 2.995530 6.135460 4.128926 3.862236 2.193458 3.550877 2.761033 1.104009 4.545724 5.142497 5.399569 4.735726 5.507709 6.246392 5.695119 6.386339 2.537085 4.355923 3.792084 1.790041 0.000000 3.618311 5.304449 3.076819 3.285067 2.206342 2.823860 2.843142 1.104478 3.034165 4.589875 3.759189 3.239628 5.370417 4.481961 4.067689 4.624868 3.106699 3.883198 2.784444 1.788695 1.791213 0.000000 6.116494 4.631569 2.654766 4.087638 4.261236 2.882285 4.869750 4.640490 2.183653 4.887400 1.095681 3.443753 6.364886 2.174677 3.913559 3.443887 5.040047 3.302191 2.322532 4.720931 5.708654 4.218219 0.000000 3.996512 3.002366 2.768226 2.520150 4.045744 3.975507 3.346493 4.112431 2.186605 2.740763 3.447420 1.093843 3.613011 3.918788 2.171888 3.442770 5.098810 4.829798 4.360804 5.018035 4.517263 3.338544 4.355033 0.000000 2.609151 3.180947 4.189450 2.803730 4.539268 5.058298 3.017534 5.180939 4.759384 2.179442 6.168298 4.348853 1.103226 7.038139 5.522180 6.775985 5.097362 5.456856 5.980515 6.263912 5.088495 5.065896 6.726124 3.373456 0.000000 3.952693 2.547046 4.601912 3.413562 5.550988 5.654947 4.100182 6.479539 5.225733 2.124295 6.509398 4.971738 1.100338 7.401144 6.096006 7.234491 6.065372 5.802923 6.617345 7.501481 6.583940 6.351156 6.962247 4.170563 1.807936 0.000000 2.572351 3.177190 4.166932 2.821882 4.391345 4.784404 2.950404 5.470726 5.167688 2.179430 6.470849 5.220462 1.103578 7.575515 6.544693 7.619706 4.658128 4.821014 5.848288 6.445247 5.482045 5.634498 6.761213 4.466670 1.761608 1.805724 0.000000 7.876094 6.060518 4.614469 5.869648 6.199335 5.099545 6.707366 6.078580 3.441647 6.489928 2.167222 3.920740 7.927780 1.095831 3.433993 2.181476 7.112555 5.725769 4.420472 6.109030 7.058118 5.306881 2.492674 5.014498 8.102970 8.403437 8.559930 0.000000 6.380370 4.899427 4.673930 4.903357 6.065782 5.790570 5.705165 5.712000 3.437574 5.056362 3.914592 2.167908 5.935317 3.433688 1.095877 2.178383 7.166720 6.720319 5.765153 6.369614 6.165170 4.668357 5.009186 2.486001 5.633296 6.266766 6.881733 4.345152 0.000000 8.002613 6.179302 5.377622 6.194953 6.934524 6.237678 7.051847 6.542750 3.939425 6.571890 3.446024 3.449398 7.776677 2.184612 2.182905 1.094884 7.998100 7.088142 5.807698 6.840334 7.271075 5.514671 4.348337 4.345380 7.692018 8.139954 8.627087 2.519858 2.516209 0.000000 C12H14N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:8,13,16,14,15,11,12,6,5,10,9,7,3,4,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.1,16.1/rA:30O1O1NNCCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;;s3s5;s1s4s5;s5;s3;s2s4;s9;s9;s10;s11;s12;s14s15;s5;s6;s6;s8;s8;s8;s11;s12;s13;s13;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7962250 0.4312631 0.3421406 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= 7750 NPrTT= 39718 LenC2= 7251 LenP2D= 24455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 8.72D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -724.263780108725 -723.855919568424 0.407860540301 -724.430881922413 -0.574962353990 -724.667453361443 -0.236571439030 -724.668919355091 -0.001465993647 -724.673710191954 -0.004790836863 -724.673937953880 -0.000227761926 -724.674025075660 -0.000087121780 -724.674044633971 -0.000019558311 -724.674046479370 -0.000001845399 -724.674108421951 -0.000061942582 -724.674108708947 -0.000000286995 -724.674108664551 0.000000044396 -724.674108733284 -0.000000068733 -724.674108744183 -0.000000010898 -724.674108744435 -0.000000000252 -724.674108744489 -0.000000000054 -724.674108744528 -0.000000000039 -724.674108745 18 7.211624700991e+02 -3.898429147641e+03 1.347792506584e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208685. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.11D-15 1.08D-09 XBig12= 3.45D+02 9.43D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.11D-15 1.08D-09 XBig12= 1.09D+02 1.62D+00. 90 vectors produced by pass 2 Test12= 8.11D-15 1.08D-09 XBig12= 3.83D-01 6.62D-02. 90 vectors produced by pass 3 Test12= 8.11D-15 1.08D-09 XBig12= 1.98D-04 9.11D-04. 63 vectors produced by pass 4 Test12= 8.11D-15 1.08D-09 XBig12= 4.99D-08 2.67D-05. 6 vectors produced by pass 5 Test12= 8.11D-15 1.08D-09 XBig12= 4.08D-12 1.58D-07. 3 vectors produced by pass 6 Test12= 8.11D-15 1.08D-09 XBig12= 1.38D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 432 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.321 -2.884 133.856 -2.741 -12.095 118.806 341.369 -20.509 230.854 -20.966 -28.217 240.643 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1867.600S 2017-07-30T11:52:11.000+02:00 -18.77236 -18.75858 -14.08797 -14.06390 -10.03107 -10.02445 -9.95578 -9.95277 -9.94056 -9.90941 -9.90866 -9.90806 -9.90772 -9.90713 -9.90390 -9.90247 -0.99924 -0.96979 -0.93748 -0.80700 -0.77217 -0.74650 -0.68671 -0.67978 -0.67090 -0.63962 -0.60887 -0.56749 -0.56107 -0.54326 -0.50102 -0.47336 -0.45222 -0.44312 -0.43217 -0.42641 -0.41272 -0.40454 -0.39749 -0.38910 -0.38607 -0.37733 -0.37160 -0.36588 -0.35651 -0.34934 -0.34486 -0.33592 -0.32745 -0.32146 -0.31495 -0.30599 -0.28106 -0.24547 -0.23458 -0.22770 -0.21900 -0.18200 -0.08334 -0.04037 -0.03540 -0.02124 0.04429 0.06713 0.07662 0.08518 0.08817 0.09986 0.10270 0.10941 0.11356 0.12736 0.13216 0.13330 0.14105 0.14909 0.15479 0.16109 0.16561 0.17193 0.17438 0.17852 0.18723 0.20023 0.21477 0.22491 0.22782 0.23832 0.24033 0.24923 0.25820 0.26702 0.27013 0.27618 0.29125 0.29213 0.30245 0.31791 0.32549 0.33270 0.33625 0.35146 0.35602 0.36375 0.37026 0.37660 0.38294 0.38854 0.39403 0.40436 0.40792 0.41440 0.42332 0.43135 0.44404 0.44853 0.45783 0.47018 0.47417 0.48009 0.48905 0.50485 0.52818 0.54436 0.57525 0.59286 0.60684 0.62270 0.63198 0.64246 0.65261 0.69059 0.69515 0.71071 0.74112 0.76036 0.78656 0.79746 0.82093 0.83568 0.86992 0.88690 0.89600 0.90334 0.91538 0.93447 0.94606 0.96656 0.97023 0.98399 1.00181 1.01138 1.05608 1.06347 1.07034 1.09131 1.10577 1.11421 1.13100 1.13338 1.16443 1.19842 1.25429 1.26696 1.30285 1.33729 1.36966 1.42374 1.50093 1.55910 1.66799 1.69074 22.29559 22.37763 22.41031 22.53556 22.54774 22.55880 22.60890 22.61595 22.63739 22.64841 22.68088 22.77181 31.45971 31.54596 41.53117 41.54249 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H -0.202562 -0.195042 -0.116992 -0.213953 -0.195918 -0.471927 0.182190 -0.705419 0.467307 0.229367 -0.395158 -0.352518 -0.738486 -0.205957 -0.222870 -0.260316 0.263302 0.257210 0.245204 0.227692 0.244490 0.241156 0.235551 0.237356 0.256702 0.251222 0.259199 0.225021 0.224814 0.229335 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.202562 -0.195042 -0.116992 -0.213953 0.067384 0.030486 0.182190 0.007919 0.467307 0.229367 -0.159606 -0.115162 0.028638 0.019064 0.001944 -0.030982 0.00000 1.54267107e-01 1.39989518e+00 8.77147098e-02 1.86320633e+02 -2.88428496e+00 1.33855814e+02 -2.74090302e+00 -1.20948924e+01 1.18805884e+02 -10.8205 -9.6441 -4.6962 -0.0009 0.0003 0.0007 44.4203 49.6387 62.7283 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.3619 49.6045 62.6582 69.1567 98.8765 136.0623 154.0999 189.5768 229.5694 242.9895 255.6290 307.9963 331.8692 349.3038 379.0887 406.2833 414.8071 501.0893 515.3470 559.9454 584.2281 595.1779 612.9055 646.5945 678.0927 693.9244 714.6265 758.1061 807.8028 825.8523 842.3158 890.3941 921.5848 935.6354 961.2925 964.0955 980.9818 984.9862 1005.7735 1027.1047 1033.1020 1058.2728 1080.3772 1087.2095 1121.0082 1123.9308 1171.4270 1178.6972 1187.4424 1218.7253 1241.0876 1253.0025 1298.9464 1309.5173 1319.5345 1329.2719 1385.4259 1388.5574 1389.9496 1432.3763 1442.8997 1448.5884 1470.7716 1477.1886 1480.6289 1484.9807 1589.7295 1610.8705 1635.1374 1654.3093 2989.1827 3007.6045 3015.2500 3045.6051 3090.9399 3094.4646 3094.6438 3109.0459 3126.4838 3133.4074 3134.5785 3147.5704 3159.2965 3170.9863 4.7766 4.0051 4.1580 3.6666 6.9814 3.4165 1.0432 4.5579 1.5449 1.8199 4.1648 4.3756 4.7581 2.4907 5.0402 2.9500 4.7490 4.7793 3.2516 4.0848 4.6724 3.9184 6.2224 5.8121 5.5675 1.9781 3.8201 1.7838 4.0269 1.2618 2.7971 1.4313 2.8270 2.1047 1.3810 1.7662 1.8674 2.4605 2.8968 2.0415 1.6890 2.2209 2.0732 1.6895 2.7876 2.2645 1.0472 2.9577 1.1419 1.7906 4.2257 1.7373 1.6845 1.9254 1.4421 1.2751 6.7489 1.2243 1.2173 1.0729 2.3867 1.0496 1.1681 1.2261 1.2185 1.3114 6.4626 6.2256 9.0220 11.4439 1.0350 1.0363 1.0661 1.0854 1.1005 1.1007 1.0964 1.1017 1.0848 1.0879 1.1024 1.0934 1.0946 1.1005 0.0055 0.0058 0.0096 0.0103 0.0402 0.0373 0.0146 0.0965 0.0480 0.0633 0.1603 0.2446 0.3088 0.1791 0.4268 0.2869 0.4814 0.7070 0.5088 0.7546 0.9396 0.8178 1.3772 1.4317 1.5083 0.5612 1.1494 0.6040 1.5482 0.5070 1.1692 0.6686 1.4146 1.0856 0.7519 0.9672 1.0588 1.4065 1.7265 1.2689 1.0621 1.4655 1.4258 1.1766 2.0639 1.6854 0.8466 2.4211 0.9486 1.5670 3.8349 1.6071 1.6745 1.9453 1.4794 1.3275 7.6322 1.3908 1.3856 1.2970 2.9277 1.2976 1.4888 1.5763 1.5739 1.7038 9.6229 9.5182 14.2122 18.4527 5.4485 5.5228 5.7106 5.9316 6.1945 6.2102 6.1862 6.2742 6.2474 6.2933 6.3818 6.3826 6.4372 6.5198 0.2192 1.4077 0.2614 6.8144 1.4012 3.9832 0.2561 1.6084 2.7193 3.7225 1.8968 6.7391 0.7298 0.4735 0.5947 0.7483 8.2448 9.3867 24.5261 1.1900 32.3052 2.7541 1.1053 3.4311 8.2095 27.7302 9.6113 72.0278 0.5624 0.6228 0.4714 1.7853 23.6586 28.5710 0.0815 6.1231 0.2491 0.3293 42.6684 23.0994 3.4512 2.6347 23.6590 3.2071 10.2793 17.0065 0.4243 133.4718 1.2386 10.4986 422.9671 29.7060 22.2813 10.2030 7.4895 7.6223 10.0275 43.4160 16.1359 27.5187 3.5317 19.2711 29.2612 9.8725 37.1292 28.1059 6.2212 73.0590 158.9179 281.9793 20.2986 1.6989 37.4681 15.0077 24.4932 17.7949 4.9070 14.8903 5.4766 3.2097 12.0615 25.5638 31.7004 9.4341 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 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