Gaussian 09 GINC-KIMIK2032 CBGUSER 000205670 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 208.12929999999994 0 1 AuxInfo=1/0/N:11,15,16,13,14,7,6,8,9,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s7;s1s8;s1s2s4;s6;s3s5s6;s8;s9;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4226.inp" -scrdir="/scratch/" chk=000205670.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000205670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 11 13 13 14 14 15 15 16 9 10 10 12 6 7 10 12 27 28 11 12 17 8 18 19 9 13 14 20 21 22 15 23 16 24 16 25 26 1.3942 1.395 1.2149 1.2181 1.493 1.4906 1.3942 1.3873 1.0143 1.0096 1.5218 1.5536 1.1301 1.499 1.1209 1.1187 1.3995 1.4025 1.4009 1.0972 1.0997 1.1013 1.3965 1.0901 1.3944 1.0891 1.4027 1.0892 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 7 12 12 27 4 4 4 11 11 12 4 4 4 8 8 18 7 7 9 1 1 8 1 1 2 6 6 6 20 20 21 3 3 5 8 8 15 9 9 16 13 13 16 14 14 15 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 7 10 10 27 28 28 11 12 17 12 17 17 8 18 19 18 19 19 9 13 13 8 14 14 2 4 4 20 21 22 21 22 22 5 6 6 15 23 23 16 24 24 16 25 25 15 26 26 120.5241 117.6448 116.2735 123.4321 122.413 119.7419 116.2875 112.7117 107.986 107.2996 109.9314 108.8377 110.0277 112.1994 109.4144 107.8119 110.4275 109.695 107.1298 120.8994 121.272 117.8277 122.2086 114.6399 123.1468 115.9189 119.1342 124.8896 111.9318 110.4882 112.1971 107.3543 108.5147 106.0691 121.4442 123.6264 114.9276 120.1875 119.8321 119.9804 117.7463 120.036 122.2175 120.6123 119.7454 119.6422 120.4771 119.6616 119.8612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 27 27 28 28 4 4 4 12 12 12 17 17 17 4 4 11 11 17 17 4 4 18 18 19 19 7 7 13 13 7 7 9 9 1 1 8 8 8 8 23 23 9 9 24 24 13 13 25 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 9 9 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 14 2 4 11 12 17 11 12 17 8 18 19 8 18 19 1 2 1 2 3 6 3 6 20 21 22 20 21 22 20 21 22 3 5 3 5 3 5 9 13 9 13 9 13 1 14 1 14 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 26 -0.2926 178.9432 -173.7676 8.8501 44.1175 -77.5116 163.9175 -153.6742 84.6966 -33.8742 173.8962 50.973 -65.211 13.0627 -109.8605 133.9555 -176.9162 5.9544 -15.8419 167.0287 -169.5305 10.9316 -4.2965 176.1656 47.4871 167.0719 -74.7899 168.0072 -72.408 45.7303 -71.4207 48.1641 166.3024 93.4058 -87.0676 -29.9281 149.5984 -149.7792 29.7473 -4.1625 175.4764 118.1874 -62.1737 -123.9632 55.6757 -1.7351 179.0945 178.6139 -0.5565 -179.3153 0.7009 0.3343 -179.6495 -178.8759 1.0232 0.3519 -179.749 0.0692 -179.9726 -179.947 0.0111 0.0761 179.9901 -179.8206 0.0934 -0.2818 179.8044 179.76 -0.1538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 157 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6678 LenP2D= 22588. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.75D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00340 0.00502 0.00961 0.01211 0.01411 0.01606 0.01790 0.01877 0.02037 0.02079 0.02096 0.02107 0.02109 0.02122 0.02130 0.02763 0.03600 0.04646 0.04907 0.05211 0.05358 0.05427 0.05870 0.06743 0.07270 0.09858 0.10957 0.14719 0.15445 0.15856 0.16000 0.16004 0.16008 0.16018 0.16064 0.16202 0.19204 0.19517 0.21996 0.22115 0.22897 0.23455 0.24046 0.24663 0.24994 0.25429 0.27108 0.28388 0.29979 0.31226 0.31393 0.31659 0.31805 0.32212 0.33301 0.33700 0.33806 0.34130 0.34740 0.34826 0.34908 0.35118 0.39158 0.40488 0.41808 0.43211 0.44107 0.44927 0.45365 0.45748 0.45876 0.46063 0.46816 0.47864 0.52871 0.76533 0.94902 RFO step: Lambda=-2.53828355D-08. 1 2 0.00100199 0.00000054 0.00000073 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D69 2.69166 2.67808 2.37966 2.39452 2.83389 2.80952 2.61434 2.60368 1.94191 1.92808 2.89769 2.95294 2.08567 2.86216 2.10007 2.08181 2.66369 2.66920 2.65894 2.08644 2.08528 2.08361 2.67054 2.07206 2.66775 2.06666 2.67583 2.06872 2.06913 2.09869 2.07513 2.03181 2.13428 2.09374 2.07548 2.10504 1.97109 1.90240 1.83509 1.94089 1.91895 1.89105 1.92873 1.91438 1.88983 1.93710 1.92482 1.86743 2.06628 2.15091 2.06558 2.10561 2.04134 2.13591 2.05708 2.04475 2.18125 1.93540 1.89983 1.94826 1.88880 1.92716 1.86177 2.16349 2.13759 1.98182 2.10223 2.08503 2.09590 2.06898 2.08396 2.13024 2.09429 2.09313 2.09576 2.09930 2.08706 2.09681 0.33285 -2.83581 2.95890 -0.16734 0.81863 -1.34786 2.91104 -2.62284 1.49386 -0.53043 -2.81610 1.32589 -0.70622 0.64378 -1.49741 2.75367 3.10515 -0.01988 -0.34735 2.81081 -3.02628 0.08993 -0.02696 3.08925 0.80636 2.88232 -1.35041 2.95157 -1.25565 0.79480 -1.23718 0.83879 2.88924 1.76358 -1.35306 -0.42063 2.74592 -2.53153 0.63502 -0.45385 2.71909 1.67402 -1.43622 -2.54278 0.63016 0.01101 -3.10202 3.12280 0.00978 3.09679 -0.03754 -0.01346 3.13539 -3.11377 0.02839 0.00025 -3.14078 0.00733 -3.13644 -3.14157 -0.00215 -0.00670 3.13975 3.13432 -0.00242 0.00298 3.13969 -3.13644 0.00027 -0.00003 0.00000 0.00002 -0.00004 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00001 0.00000 0.00005 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00008 -0.00009 -0.00002 0.00025 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00002 0.00000 -0.00005 0.00001 0.00019 -0.00002 0.00000 -0.00008 -0.00008 -0.00002 0.00020 -0.00016 -0.00003 0.00011 -0.00010 0.00000 -0.00009 0.00014 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00005 0.00004 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00094 -0.00091 0.00066 0.00080 -0.00043 -0.00047 -0.00047 0.00009 0.00005 0.00005 -0.00092 -0.00093 -0.00090 -0.00142 -0.00143 -0.00140 -0.00007 0.00008 0.00041 0.00056 -0.00009 -0.00006 -0.00001 0.00002 0.00035 0.00036 0.00035 0.00039 0.00040 0.00039 0.00037 0.00038 0.00037 0.00013 0.00010 0.00006 0.00003 0.00011 0.00008 0.00124 0.00110 0.00129 0.00115 0.00116 0.00102 -0.00017 -0.00019 -0.00003 -0.00006 0.00022 0.00018 0.00008 0.00003 -0.00001 -0.00003 0.00001 0.00000 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00011 0.00000 0.00002 -0.00002 0.00011 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00006 0.00003 -0.00001 -0.00002 0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00007 -0.00003 -0.00003 0.00008 0.00001 -0.00003 0.00003 -0.00010 0.00002 -0.00008 -0.00001 0.00017 -0.00001 0.00005 -0.00004 0.00001 -0.00007 0.00007 -0.00002 0.00002 -0.00004 0.00002 0.00007 -0.00002 -0.00005 -0.00001 -0.00001 0.00002 0.00009 0.00009 -0.00013 -0.00014 0.00010 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00001 -0.00002 0.00004 -0.00003 0.00000 -0.00001 -0.00002 0.00004 -0.00001 -0.00001 0.00002 -0.00052 -0.00045 0.00053 0.00035 0.00008 0.00014 0.00018 0.00017 0.00024 0.00028 -0.00029 -0.00021 -0.00017 -0.00037 -0.00029 -0.00025 0.00002 -0.00016 0.00010 -0.00009 -0.00005 0.00006 0.00006 0.00018 -0.00079 -0.00085 -0.00089 -0.00085 -0.00091 -0.00094 -0.00075 -0.00081 -0.00084 0.00007 -0.00004 0.00019 0.00008 -0.00002 -0.00013 0.00020 0.00029 0.00013 0.00023 0.00011 0.00021 0.00022 0.00015 0.00013 0.00006 -0.00012 -0.00017 -0.00003 -0.00008 -0.00010 -0.00009 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00003 0.00000 -0.00004 -0.00001 0.00006 0.00003 0.00004 0.00001 -0.00012 -0.00004 0.00003 -0.00002 0.00015 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00005 0.00003 0.00003 -0.00002 0.00004 0.00006 -0.00002 0.00003 -0.00001 -0.00004 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00014 -0.00012 -0.00005 0.00032 0.00002 -0.00002 0.00003 -0.00005 0.00002 -0.00010 -0.00001 0.00013 0.00000 0.00024 -0.00006 0.00001 -0.00015 -0.00001 -0.00004 0.00022 -0.00020 -0.00002 0.00018 -0.00012 -0.00005 -0.00010 0.00013 -0.00002 0.00010 0.00009 -0.00014 -0.00014 0.00010 -0.00002 0.00000 0.00000 0.00001 0.00005 -0.00001 -0.00004 0.00006 -0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00146 -0.00137 0.00119 0.00115 -0.00035 -0.00032 -0.00028 0.00026 0.00029 0.00033 -0.00121 -0.00114 -0.00107 -0.00179 -0.00172 -0.00164 -0.00004 -0.00008 0.00051 0.00047 -0.00014 0.00000 0.00005 0.00019 -0.00044 -0.00049 -0.00054 -0.00046 -0.00050 -0.00055 -0.00038 -0.00043 -0.00048 0.00020 0.00006 0.00025 0.00011 0.00010 -0.00004 0.00144 0.00139 0.00142 0.00138 0.00128 0.00123 0.00006 -0.00004 0.00010 0.00000 0.00010 0.00001 0.00005 -0.00004 -0.00012 -0.00012 -0.00002 -0.00002 -0.00008 -0.00004 0.00001 0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00006 0.00004 0.00002 0.00000 2.69154 2.67803 2.37969 2.39450 2.83404 2.80957 2.61430 2.60365 1.94190 1.92805 2.89765 2.95291 2.08566 2.86212 2.10010 2.08184 2.66366 2.66924 2.65900 2.08642 2.08531 2.08361 2.67050 2.07205 2.66771 2.06665 2.67583 2.06872 2.06913 2.09883 2.07501 2.03177 2.13461 2.09376 2.07546 2.10507 1.97104 1.90242 1.83499 1.94089 1.91908 1.89105 1.92897 1.91432 1.88984 1.93696 1.92481 1.86739 2.06650 2.15071 2.06556 2.10578 2.04122 2.13586 2.05697 2.04488 2.18122 1.93550 1.89992 1.94812 1.88866 1.92725 1.86174 2.16349 2.13758 1.98183 2.10227 2.08502 2.09587 2.06904 2.08391 2.13023 2.09428 2.09311 2.09580 2.09928 2.08706 2.09684 0.33139 -2.83718 2.96009 -0.16619 0.81828 -1.34818 2.91076 -2.62258 1.49415 -0.53010 -2.81732 1.32474 -0.70728 0.64199 -1.49914 2.75202 3.10510 -0.01996 -0.34684 2.81127 -3.02642 0.08993 -0.02691 3.08944 0.80591 2.88183 -1.35095 2.95112 -1.25615 0.79425 -1.23756 0.83836 2.88876 1.76377 -1.35300 -0.42039 2.74603 -2.53144 0.63498 -0.45241 2.72048 1.67544 -1.43485 -2.54150 0.63139 0.01106 -3.10206 3.12290 0.00978 3.09689 -0.03753 -0.01342 3.13535 -3.11388 0.02827 0.00023 -3.14080 0.00725 -3.13647 -3.14156 -0.00210 -0.00671 3.13976 3.13431 -0.00241 0.00304 3.13973 -3.13642 0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000009 0.004369 0.001002 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.437457e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 11 11 11 13 13 14 14 15 15 16 9 10 10 12 6 7 10 12 27 28 11 12 17 8 18 19 9 13 14 20 21 22 15 23 16 24 16 25 26 1.4244 1.4172 1.2593 1.2671 1.4996 1.4867 1.3834 1.3778 1.0276 1.0203 1.5334 1.5626 1.1037 1.5146 1.1113 1.1016 1.4096 1.4125 1.4071 1.1041 1.1035 1.1026 1.4132 1.0965 1.4117 1.0936 1.416 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 6 6 7 12 12 27 4 4 4 11 11 12 4 4 4 8 8 18 7 7 9 1 1 8 1 1 2 6 6 6 20 20 21 3 3 5 8 8 15 9 9 16 13 13 16 14 14 15 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 7 10 10 27 28 28 11 12 17 12 17 17 8 18 19 18 19 19 9 13 13 8 14 14 2 4 4 20 21 22 21 22 22 5 6 6 15 23 23 16 24 24 16 25 25 15 26 26 120.2461 118.8962 116.4142 122.2854 119.9623 118.9164 120.6099 112.9353 108.9993 105.1428 111.2051 109.9478 108.3492 110.5083 109.686 108.279 110.9877 110.2841 106.9957 118.3894 123.238 118.3491 120.6424 116.96 122.3785 117.8618 117.1554 124.9764 110.8903 108.8521 111.6268 108.2201 110.418 106.6714 123.9586 122.4747 113.55 120.4487 119.4635 120.0865 118.5439 119.4021 122.054 119.9943 119.9276 120.0781 120.2811 119.5798 120.1385 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 7 7 7 10 10 10 6 6 6 10 10 10 6 6 7 7 27 27 28 28 4 4 4 12 12 12 17 17 17 4 4 11 11 17 17 4 4 18 18 19 19 7 7 13 13 7 7 9 9 1 1 8 8 8 8 23 23 9 9 24 24 13 13 25 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 9 9 10 10 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 14 2 4 11 12 17 11 12 17 8 18 19 8 18 19 1 2 1 2 3 6 3 6 20 21 22 20 21 22 20 21 22 3 5 3 5 3 5 9 13 9 13 9 13 1 14 1 14 15 23 15 23 16 24 16 24 16 25 16 25 15 26 15 26 14 26 14 19.071 -162.4799 169.5326 -9.5877 46.9038 -77.2267 166.7905 -150.2779 85.5916 -30.3912 -161.3509 75.9677 -40.4633 36.8859 -85.7955 157.7736 177.9117 -1.1391 -19.9019 161.0473 -173.393 5.1524 -1.5446 177.0008 46.201 165.1451 -77.3729 169.1126 -71.9433 45.5388 -70.8851 48.059 165.5411 101.0455 -77.5245 -24.1006 157.3295 -145.0462 36.3839 -26.0039 155.7923 95.9143 -82.2895 -145.6905 36.1058 0.6306 -177.7326 178.9235 0.5603 177.4332 -2.151 -0.7713 179.6445 -178.4057 1.6264 0.0143 -179.9535 0.4197 -179.7046 -179.9986 -0.123 -0.3838 179.8944 179.5831 -0.1387 0.1709 179.8911 -179.7046 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:11,15,16,13,14,7,6,8,9,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s7;s1s8;s1s2s4;s6;s3s5s6;s8;s9;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.214435 0.000000 5.204619 4.492527 0.000000 2.404930 2.314660 3.232356 0.000000 4.505939 3.068758 2.274150 3.189536 0.000000 3.743116 2.773822 2.448189 1.492967 2.481006 0.000000 2.914584 3.664335 3.457747 1.490649 4.166048 2.552682 0.000000 2.445906 4.056779 4.732832 2.481439 5.159165 3.858314 1.498997 0.000000 1.394243 3.490660 5.432464 2.788231 5.272203 4.273040 2.521928 1.399478 0.000000 1.395009 1.214928 4.146085 1.394211 3.331132 2.452665 2.540848 2.848756 2.421917 0.000000 4.883262 4.182793 2.847115 2.509793 3.714092 1.521759 2.955933 4.406929 5.139249 3.735876 0.000000 4.385308 3.353727 1.218123 2.464785 1.387348 1.553626 3.190944 4.431743 4.876945 3.180004 2.518219 0.000000 3.698746 5.453157 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4.406981 3.880233 2.707074 4.605964 2.183337 3.044180 4.337089 5.049336 3.874084 1.097231 3.483538 5.234604 6.364213 6.498546 6.981385 2.600002 3.508805 2.452323 0.000000 5.782089 4.745082 3.152509 3.448059 3.905119 2.167157 4.037302 5.492463 6.166017 4.532644 1.099699 2.867137 6.463497 7.553722 7.787263 8.260704 2.428036 4.101631 3.751029 1.770050 0.000000 5.285886 4.887338 2.526282 2.919101 4.040277 2.189762 2.847433 4.325953 5.295835 4.272618 1.101343 2.679961 5.070522 6.648255 6.451361 7.128537 3.099302 2.684078 2.484126 1.784472 1.758629 0.000000 4.598707 6.128033 5.518922 4.194251 6.643676 5.251825 2.743569 2.162521 3.393637 4.921439 5.284311 5.660263 1.090090 3.911075 2.158677 3.417634 6.195748 2.825081 2.742894 5.169474 6.347383 4.789991 0.000000 2.548155 4.619776 7.404370 4.764105 6.860034 6.206111 4.684267 3.438365 2.162417 3.942844 7.190701 6.760448 3.909742 1.089072 3.428545 2.179363 6.451976 5.354342 5.373856 7.035579 8.173041 7.435029 4.999828 0.000000 5.239160 7.275078 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1.499627 2.461831 0.000000 2.857695 3.674813 3.611107 1.486737 4.063475 2.571773 0.000000 2.462166 4.142422 5.100196 2.466208 5.266320 3.845033 1.514592 0.000000 1.424364 3.586523 5.797145 2.773701 5.379833 4.267624 2.512168 1.409561 0.000000 1.417177 1.259263 4.276843 1.383447 3.231661 2.451257 2.514272 2.885048 2.463895 0.000000 4.862791 4.209685 2.867600 2.528313 3.753420 1.533390 3.017347 4.290547 5.037916 3.731846 0.000000 4.465318 3.342348 1.267126 2.493288 1.377806 1.562628 3.234529 4.638832 5.083257 3.212633 2.554697 0.000000 3.737401 5.543602 6.070896 3.772253 6.559571 5.024533 2.575713 1.412478 2.423377 4.288746 5.159077 5.807854 0.000000 2.413680 4.672081 7.190257 4.161667 6.705987 5.644351 3.829411 2.467964 1.407053 3.702282 6.355893 6.481733 2.834312 0.000000 4.221740 6.313080 7.413622 4.886864 7.693448 6.240708 3.863568 2.452614 2.798092 5.110129 6.452290 7.068889 1.413190 2.452322 0.000000 3.706198 5.948005 7.895478 5.040003 7.753568 6.497852 4.349552 2.836884 2.423019 4.873206 6.963691 7.353218 2.450069 1.411714 1.415987 0.000000 3.866240 2.363694 3.284228 2.081282 2.572304 1.103690 3.436740 4.494812 4.632783 2.483774 2.173517 2.178488 5.743064 5.932305 6.843004 6.921143 0.000000 3.333376 4.052103 3.203366 2.135075 3.831848 2.972968 1.111309 2.175941 3.090370 3.007248 3.536126 3.070024 3.059807 4.352530 4.322603 4.842173 3.929426 0.000000 3.830799 4.449173 3.617720 2.109840 4.567310 2.695555 1.101648 2.159747 3.363072 3.367240 2.529296 3.476002 2.761081 4.577968 4.144148 4.880320 3.640387 1.778861 0.000000 4.784937 4.420557 3.918342 2.703130 4.615059 2.185796 3.093571 4.062577 4.792634 3.832107 1.104097 3.514162 4.799986 5.992012 5.996459 6.508986 2.597344 3.884535 2.493353 0.000000 5.745478 4.731356 3.122287 3.450851 3.968643 2.159275 4.096367 5.379201 6.053917 4.504350 1.103484 2.880560 6.255779 7.369989 7.538764 8.024392 2.419843 4.536854 3.617546 1.788460 0.000000 5.299455 4.921045 2.541092 2.951341 4.067347 2.193917 2.937896 4.301055 5.283325 4.290428 1.102600 2.712206 4.985881 6.600505 6.360574 7.055354 3.090569 3.223355 2.237914 1.812226 1.769606 0.000000 4.629122 6.203667 5.952050 4.164617 6.825716 5.195780 2.799742 2.172776 3.418935 4.951387 5.058715 5.902501 1.096486 3.930797 2.180133 3.444405 6.036129 3.157421 2.602730 4.729347 6.129127 4.682888 0.000000 2.609208 4.727805 7.829868 4.747628 7.040211 6.191991 4.676758 3.446255 2.164882 3.991266 7.046182 7.006450 3.927509 1.093628 3.456043 2.197203 6.319288 5.171393 5.496059 6.696866 8.002170 7.398887 5.023957 0.000000 5.316405 7.394098 8.219944 5.871011 8.676290 7.162945 4.749042 3.442349 3.892811 6.181623 7.227333 7.978817 2.176965 3.443382 1.094721 2.181101 7.810165 5.149410 4.870253 6.729182 8.304820 7.043361 2.509028 4.364715 0.000000 4.583191 6.835339 8.981235 6.096448 8.770558 7.557915 5.444273 3.931819 3.417122 5.831876 8.025943 8.422555 3.442865 2.172068 2.181928 1.094936 7.931336 5.913562 5.959515 7.527446 9.076814 8.133805 4.350098 2.532750 2.514398 0.000000 3.920239 2.073925 3.241929 2.974856 1.027614 2.575150 4.172948 5.174280 5.035492 2.701711 4.030972 2.090115 6.546671 6.289062 7.564704 7.452084 2.339538 4.126740 4.797890 4.715345 4.283443 4.550517 6.960656 6.490932 8.599373 8.422714 0.000000 5.195168 3.760705 2.583922 3.996669 1.020294 3.410613 4.787289 5.986849 6.111159 4.093171 4.592378 2.073359 7.237432 7.405120 8.367417 8.437589 3.576287 4.354928 5.302927 5.523022 4.744386 4.755219 7.466386 7.719975 9.330143 9.441415 1.778968 0.000000 1.1102152 0.3316566 0.2828632 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= 181 182 182 182 182 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6659 LenP2D= 22533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.39D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 182 182 182 182 182 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.254991047057 -760.087720551234 0.167270495823 -760.507124248254 -0.419403697020 -760.581060594205 -0.073936345951 -760.610735380116 -0.029674785911 -760.615669270517 -0.004933890400 -760.615925597119 -0.000256326602 -760.615955108331 -0.000029511212 -760.615961358093 -0.000006249762 -760.615969441045 -0.000008082952 -760.615969689305 -0.000000248260 -760.615969804815 -0.000000115510 -760.615969969502 -0.000000164687 -760.615969988103 -0.000000018601 -760.615969989698 -0.000000001595 -760.615969989798 -0.000000000100 -760.615969989807 -0.000000000009 -760.615969989832 -0.000000000025 -760.615969990 18 7.576855641746e+02 -3.977771782015e+03 1.358673559405e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.31059575e-01 -5.27298390e-01 -5.20019177e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 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 -0.002156947 0.002970000 0.001472121 0.043196757 0.042925069 0.021400310 0.006803929 -0.070660389 -0.002926078 -0.009567863 -0.000236468 0.005403047 -0.004652803 0.006575939 -0.004328775 0.005662531 0.015599555 -0.000933643 0.012671463 -0.005271083 -0.006706051 0.000980993 0.001259780 -0.000709164 -0.006809422 0.001661375 0.000823677 -0.015291902 -0.033516698 -0.021612483 0.000729026 -0.006835314 -0.007086265 0.000575225 0.064647377 0.009705455 0.002363584 -0.004091610 -0.002020251 -0.000232389 0.000682964 0.000100847 -0.008356051 -0.008525337 -0.002255824 -0.012261798 0.001645349 0.002273599 -0.008452909 -0.014006311 0.003785202 -0.001097698 0.005117929 -0.003484106 -0.000590530 -0.000052222 0.007287773 -0.002548694 0.003587287 -0.002895987 0.002740143 0.001656971 0.001557628 -0.000925349 -0.001209628 0.001771617 0.001713665 -0.003517852 -0.001905374 0.000651609 0.002564107 0.001127551 -0.002624098 -0.002865169 -0.000888634 -0.003081198 0.000322208 0.000567340 -0.003036130 0.008386644 -0.005941555 0.003596854 -0.008814474 0.006418025 0.070660389 0.014328485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -760.627463358034 -760.627636008730 -0.000172650695 -760.627633435822 0.000002572908 -760.627636911396 -0.000003475574 -760.627818731888 -0.000181820492 -760.627818723047 0.000000008841 -760.627819032244 -0.000000309197 -760.627819114958 -0.000000082714 -760.627819159986 -0.000000045028 -760.627819161448 -0.000000001462 -760.627819161598 -0.000000000150 -760.627819161626 -0.000000000028 -760.627819161606 0.000000000020 -760.627819162 13 7.570595115161e+02 -3.958360218253e+03 1.349311678458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 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 -18.825746 -18.761432 -18.740453 -14.061866 -14.020584 -10.063154 -10.008571 -9.985101 -9.965713 -9.964306 -9.940875 -9.928603 -9.925909 -9.924689 -9.922799 -9.901103 -1.032061 -0.956791 -0.949533 -0.886193 -0.829280 -0.801235 -0.733573 -0.710458 -0.698140 -0.655668 -0.612869 -0.594242 -0.574414 -0.538723 -0.528569 -0.503177 -0.487038 -0.468607 -0.459081 -0.443708 -0.437734 -0.420535 -0.410952 -0.396859 -0.387770 -0.385782 -0.370673 -0.365647 -0.360718 -0.346021 -0.345559 -0.341545 -0.336360 -0.321844 -0.310198 -0.297501 -0.253019 -0.245070 -0.236490 -0.233718 -0.222878 -0.203577 -0.059631 -0.057900 -0.036000 -0.021586 0.038625 0.068513 0.075314 0.079135 0.083606 0.087166 0.097428 0.113271 0.123477 0.131140 0.132902 0.136706 0.143074 0.143308 0.154704 0.160210 0.169755 0.184465 0.189915 0.199029 0.206117 0.215558 0.221373 0.230289 0.248436 0.250668 0.264397 0.270963 0.288771 0.293594 0.296175 0.304670 0.315078 0.320228 0.326401 0.334808 0.338294 0.348455 0.350739 0.358063 0.360951 0.380031 0.386396 0.388960 0.392688 0.400753 0.414879 0.418233 0.425052 0.440218 0.448784 0.469458 0.472826 0.475203 0.499338 0.508008 0.510634 0.518640 0.545026 0.580975 0.594729 0.598315 0.612675 0.652579 0.664524 0.682481 0.696420 0.723070 0.731458 0.742990 0.756841 0.781892 0.817534 0.823279 0.832283 0.848190 0.869215 0.879702 0.902623 0.919009 0.923576 0.945825 0.963175 0.986239 0.999817 1.022795 1.028724 1.051136 1.074341 1.098651 1.109666 1.123224 1.130050 1.143496 1.177055 1.182215 1.218449 1.271865 1.300274 1.321656 1.371625 1.451257 1.525702 1.653981 1.705843 1.743758 22.275065 22.371664 22.434789 22.506450 22.546607 22.560909 22.607950 22.629922 22.646881 22.663721 22.761732 31.436100 31.494067 41.500806 41.552914 41.559255 29.114907 29.117201 29.117658 22.046590 22.045425 15.958688 15.958255 15.954880 15.956849 15.958284 15.953648 15.955041 15.956094 15.954504 15.956065 15.956002 2.417224 2.587281 2.566737 2.060812 2.129441 1.589215 1.543791 1.685898 1.700763 1.618434 1.669550 1.732157 1.512909 1.705946 1.478459 1.512864 1.502074 1.270959 1.307851 1.333623 1.346508 1.479957 1.349222 1.407093 1.754121 1.914802 1.442846 1.421283 1.885661 1.395363 1.336286 1.608013 1.553842 1.476805 1.860763 1.774042 2.232594 1.495153 1.958294 1.982523 1.700686 2.267823 1.603049 1.569269 2.130190 2.250339 2.159640 1.642347 1.671256 1.583078 1.667431 1.773525 1.455905 1.186571 1.170438 1.431711 1.340982 1.497843 1.476631 1.436290 1.674176 1.495170 1.426703 2.142002 1.517829 1.459766 1.286860 1.208423 1.354651 1.369322 1.423596 1.478801 1.415659 1.493346 1.777028 1.560105 1.579647 1.783433 1.757323 1.747887 1.768243 1.737109 1.574222 1.770511 2.268209 1.749318 1.950266 1.885735 1.806091 1.923954 2.025710 1.941673 2.090655 2.061362 1.901343 2.463102 1.993232 1.811072 2.716655 2.661122 2.590289 2.214513 2.172955 2.310408 2.012823 2.288366 2.022934 2.497835 2.812218 2.255791 2.236112 2.637124 2.570832 2.422841 2.367360 2.421990 2.576804 2.709115 2.814693 2.697142 2.655104 2.790471 2.871100 2.962730 2.890598 2.935681 2.965733 2.954482 2.922765 2.880988 2.957488 2.922580 2.878254 2.892683 2.757233 2.662754 2.776842 2.729999 2.862507 2.667465 2.761113 2.743671 2.909276 2.847453 3.295123 2.819651 2.950793 2.922205 3.962890 5.118365 5.174363 5.413339 57.406864 57.398823 57.406099 57.407872 57.401328 57.405273 57.405525 57.383251 57.394135 57.390653 57.383514 80.074841 80.072165 105.847719 105.841891 105.842952 7.570595115161D+02 PT2855.700S 2017-11-15T18:08:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O 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 -0.230089 -0.239923 -0.228383 -0.202123 -0.616567 -0.143127 -0.432483 0.331159 0.109823 0.186106 -0.765195 0.218364 -0.352205 -0.356630 -0.248738 -0.209683 0.274199 0.268951 0.246992 0.227223 0.243563 0.257961 0.240693 0.270069 0.234834 0.238272 0.354606 0.322329 0.00000 -10.06315 -10.00857 -9.98510 -9.96571 -9.96431 -9.94088 -9.92860 -9.92591 -9.92469 -9.92280 -9.90110 -1.03206 -0.95679 -0.94953 -0.88619 -0.82928 -0.80123 -0.73357 -0.71046 -0.69814 -0.65567 -0.61287 -0.59424 -0.57441 -0.53872 -0.52857 -0.50318 -0.48704 -0.46861 -0.45908 -0.44371 -0.43773 -0.42054 -0.41095 -0.39686 -0.38777 -0.38578 -0.37067 -0.36565 -0.36072 -0.34602 -0.34556 -0.34154 -0.33636 -0.32184 -0.31020 -0.29750 -0.25302 -0.24507 -0.23649 -0.23372 -0.22288 -0.20358 -0.05963 -0.05790 -0.03600 -0.02159 0.03863 0.06851 0.07531 0.07914 0.08361 0.08717 0.09743 0.11327 0.12348 0.13114 0.13290 0.13671 0.14307 0.14331 0.15470 0.16021 0.16976 0.18447 0.18991 0.19903 0.20612 0.21556 0.22137 0.23029 0.24844 0.25067 0.26440 0.27096 0.28877 0.29359 0.29618 0.30467 0.31508 0.32023 0.32640 0.33481 0.33829 0.34845 0.35074 0.35806 0.36095 0.38003 0.38640 0.38896 0.39269 0.40075 0.41488 0.41823 0.42505 0.44022 0.44878 0.46946 0.47283 0.47520 0.49934 0.50801 0.51063 0.51864 0.54503 0.58097 0.59473 0.59831 0.61268 0.65258 0.66452 0.68248 0.69642 0.72307 0.73146 0.74299 0.75684 0.78189 0.81753 0.82328 0.83228 0.84819 0.86922 0.87970 0.90262 0.91901 0.92358 0.94582 0.96318 0.98624 0.99982 1.02280 1.02872 1.05114 1.07434 1.09865 1.10967 1.12322 1.13005 1.14350 1.17705 1.18222 1.21845 1.27186 1.30027 1.32166 1.37163 1.45126 1.52570 1.65398 1.70584 1.74376 22.27507 22.37166 22.43479 22.50645 22.54661 22.56091 22.60795 22.62992 22.64688 22.66372 22.76173 31.43610 31.49407 41.50081 41.55291 41.55926 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13236 0.85929 0.95115 0.89614 0.99571 1.21288 1.22439 0.16401 0.39158 0.42430 1.13249 0.85921 0.96874 0.86647 1.18459 1.10422 1.10107 0.35507 0.31234 0.39523 1.13252 0.85919 0.97318 0.85398 1.07684 1.03470 1.26484 0.38236 0.23724 0.45002 1.15920 0.83110 0.82101 0.69384 0.96811 0.96963 1.13502 0.16575 0.08585 0.35164 1.15915 0.83124 0.82828 0.73876 1.11309 1.02075 1.00286 0.43959 0.24094 0.23563 1.17436 0.81407 0.73446 0.59734 0.74387 0.96664 0.88331 0.01665 0.15548 0.07648 1.17425 0.81414 0.72716 0.70475 0.86082 0.81856 0.98058 0.05528 0.09340 0.24293 1.17430 0.81399 0.75076 0.38212 0.89869 0.88687 0.83213 -0.12213 -0.10154 0.14061 1.17442 0.81385 0.76919 0.36204 0.87278 0.84508 0.82483 -0.04694 0.06439 0.16485 1.17446 0.81433 0.79300 0.15418 0.80476 0.86154 0.81300 0.09970 0.10244 0.15600 1.17420 0.81433 0.72208 0.71997 0.93102 0.92933 0.86503 0.24756 0.20253 0.14761 1.17460 0.81412 0.79168 0.23567 0.77062 0.84183 0.85002 0.15554 0.02742 0.11023 1.17438 0.81407 0.75159 0.55726 0.91614 0.89662 0.80204 0.04685 0.19246 0.22649 1.17435 0.81409 0.75204 0.54409 0.89949 0.91408 0.81275 0.05263 0.16761 0.21803 1.17440 0.81417 0.75441 0.52499 0.91990 0.88878 0.79932 0.06006 0.09474 0.20925 1.17442 0.81417 0.75657 0.53046 0.94008 0.87538 0.78626 0.13552 0.01659 0.17866 0.51061 0.20543 0.50845 0.22518 0.51329 0.23066 0.50822 0.26716 0.50808 0.24932 0.50676 0.24176 0.51475 0.24699 0.51003 0.22424 0.51503 0.25107 0.51481 0.24797 0.47351 0.15715 0.48908 0.18408 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.251804 -0.279438 -0.264867 -0.181148 -0.610304 -0.162665 -0.471870 0.344205 0.155516 0.226586 -0.753662 0.228278 -0.377905 -0.349150 -0.240027 -0.208101 0.283957 0.266371 0.256048 0.224621 0.242599 0.251476 0.238256 0.265732 0.233900 0.237219 0.369339 0.326835 0.00000 -9.08313484e-01 -4.75185778e-01 -6.00047655e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3087 -1.2078 -1.5252 3.0191 -87.2547 -102.3242 -89.2688 9.6827 2.1179 1.6641 5.6945 -9.3749 3.6804 9.6827 2.1179 1.6641 -88.3547 4.2855 -7.1250 -38.8548 49.4466 0.3363 28.6393 3.0564 -26.3826 -3.8527 -3525.6406 -854.6740 -523.5706 113.7650 -47.9843 -9.6539 -145.9026 -51.6706 -149.6467 -812.3034 -639.6072 -230.7870 19.3113 -42.6841 -5.3400 0 -760.6278192 5.505E-9 1.677E-5 4.2337201,-6.9700431,2.736323,7.1988329,1.5746271,1.2372213 C01 [X(C11H12N2O3)] -0.9083135 -0.4751858 -0.6000477 @ -0.000019330 -0.000007599 -0.000026119 0.000009090 0.000019674 0.000011679 -0.000007415 0.000033313 -0.000002684 -0.000023076 0.000010276 0.000031085 0.000001052 0.000000805 0.000006583 0.000062093 -0.000017669 -0.000022642 -0.000027608 0.000012160 -0.000037099 0.000007694 -0.000001269 0.000020526 0.000052570 0.000012637 0.000022942 -0.000010825 -0.000012616 -0.000032829 -0.000040652 0.000004099 0.000016693 0.000003190 -0.000043457 0.000006017 -0.000017099 -0.000007237 0.000003019 -0.000023385 -0.000004293 -0.000004371 0.000005173 0.000006955 -0.000002490 0.000006578 0.000010413 0.000006460 -0.000005794 -0.000001935 0.000008099 -0.000007743 -0.000003387 0.000011397 0.000002121 -0.000005652 0.000003113 0.000013148 -0.000005768 -0.000003758 0.000004466 -0.000006334 -0.000020688 0.000008625 -0.000003079 0.000013399 -0.000006113 0.000004214 0.000002386 0.000003765 0.000003394 -0.000001200 0.000000221 0.000002594 0.000003488 0.000001232 0.000006215 0.000002939 0.000006504 -0.000004910 -0.000002685 0.000001516 -0.000001542 -0.000013258 208.12929999999994 AuxInfo=1/0/N:11,15,16,13,14,7,6,8,9,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s7;s1s8;s1s2s4;s6;s3s5s6;s8;s9;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000205670 EM64L-G09RevD.01 15-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:11,15,16,13,14,7,6,8,9,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s7;s1s8;s1s2s4;s6;s3s5s6;s8;s9;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5036.inp" -scrdir="/scratch/" chk=000205670-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 000205670 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 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 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 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 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| 0.000172 0.000057 0.041052 0.011580 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.894331e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1091.3611903750 184 432 184 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:11,15,16,13,14,7,6,8,9,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s7;s1s8;s1s2s4;s6;s3s5s6;s8;s9;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.293939 0.000000 5.402137 4.563881 0.000000 2.389970 2.344563 3.345667 0.000000 4.453982 2.923334 2.335467 3.098235 0.000000 3.748940 2.789940 2.484694 1.499627 2.461832 0.000000 2.857694 3.674813 3.611107 1.486736 4.063476 2.571773 0.000000 2.462166 4.142422 5.100195 2.466207 5.266320 3.845033 1.514592 0.000000 1.424363 3.586522 5.797145 2.773701 5.379833 4.267623 2.512168 1.409562 0.000000 1.417176 1.259263 4.276843 1.383447 3.231662 2.451256 2.514272 2.885048 2.463894 0.000000 4.862790 4.209685 2.867601 2.528313 3.753420 1.533390 3.017348 4.290546 5.037916 3.731846 0.000000 4.465317 3.342348 1.267126 2.493288 1.377806 1.562628 3.234529 4.638831 5.083256 3.212633 2.554698 0.000000 3.737401 5.543602 6.070897 3.772253 6.559572 5.024533 2.575713 1.412479 2.423378 4.288746 5.159078 5.807854 0.000000 2.413681 4.672082 7.190257 4.161667 6.705988 5.644351 3.829411 2.467964 1.407053 3.702283 6.355893 6.481733 2.834312 0.000000 4.221740 6.313079 7.413622 4.886863 7.693448 6.240708 3.863568 2.452614 2.798092 5.110128 6.452290 7.068889 1.413190 2.452322 0.000000 3.706199 5.948005 7.895478 5.040003 7.753569 6.497851 4.349552 2.836885 2.423019 4.873206 6.963691 7.353218 2.450069 1.411713 1.415987 0.000000 3.866240 2.363695 3.284228 2.081283 2.572305 1.103690 3.436740 4.494812 4.632783 2.483775 2.173517 2.178488 5.743065 5.932305 6.843005 6.921144 0.000000 3.333375 4.052103 3.203365 2.135075 3.831849 2.972968 1.111309 2.175941 3.090370 3.007248 3.536126 3.070024 3.059808 4.352531 4.322603 4.842174 3.929426 0.000000 3.830798 4.449173 3.617720 2.109839 4.567311 2.695555 1.101648 2.159746 3.363071 3.367240 2.529296 3.476001 2.761081 4.577967 4.144148 4.880320 3.640387 1.778860 0.000000 4.784936 4.420557 3.918343 2.703130 4.615059 2.185797 3.093571 4.062576 4.792633 3.832107 1.104098 3.514163 4.799986 5.992012 5.996458 6.508986 2.597344 3.884535 2.493353 0.000000 5.745477 4.731356 3.122288 3.450852 3.968643 2.159276 4.096367 5.379201 6.053917 4.504350 1.103484 2.880560 6.255779 7.369989 7.538764 8.024393 2.419842 4.536854 3.617546 1.788461 0.000000 5.299454 4.921046 2.541092 2.951340 4.067347 2.193917 2.937896 4.301054 5.283324 4.290428 1.102600 2.712206 4.985881 6.600505 6.360574 7.055354 3.090568 3.223354 2.237914 1.812226 1.769606 0.000000 4.629122 6.203666 5.952050 4.164616 6.825716 5.195780 2.799741 2.172775 3.418934 4.951387 5.058715 5.902501 1.096485 3.930796 2.180133 3.444405 6.036129 3.157421 2.602729 4.729347 6.129127 4.682888 0.000000 2.609208 4.727805 7.829868 4.747628 7.040212 6.191990 4.676758 3.446255 2.164882 3.991266 7.046182 7.006450 3.927510 1.093628 3.456043 2.197203 6.319289 5.171393 5.496059 6.696866 8.002170 7.398886 5.023957 0.000000 5.316405 7.394098 8.219945 5.871011 8.676291 7.162945 4.749042 3.442350 3.892812 6.181624 7.227334 7.978817 2.176966 3.443382 1.094721 2.181101 7.810166 5.149411 4.870254 6.729182 8.304821 7.043362 2.509028 4.364715 0.000000 4.583191 6.835339 8.981235 6.096448 8.770558 7.557914 5.444273 3.931819 3.417122 5.831875 8.025942 8.422554 3.442864 2.172068 2.181927 1.094935 7.931336 5.913562 5.959515 7.527445 9.076814 8.133804 4.350097 2.532749 2.514398 0.000000 3.920239 2.073926 3.241930 2.974857 1.027614 2.575150 4.172949 5.174280 5.035492 2.701712 4.030973 2.090115 6.546672 6.289063 7.564704 7.452085 2.339539 4.126741 4.797891 4.715346 4.283444 4.550517 6.960656 6.490933 8.599375 8.422715 0.000000 5.195168 3.760707 2.583922 3.996670 1.020293 3.410613 4.787290 5.986850 6.111159 4.093172 4.592378 2.073359 7.237433 7.405120 8.367417 8.437590 3.576288 4.354928 5.302927 5.523023 4.744386 4.755219 7.466386 7.719975 9.330144 9.441415 1.778968 0.000000 C11H12N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:11,15,16,13,14,7,6,8,9,12,10,5,4,3,2,1/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:28OO1O1NNCCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s4;s4;s7;s1s8;s1s2s4;s6;s3s5s6;s8;s9;s13;s14s15;s6;s7;s7;s11;s11;s11;s13;s14;s15;s16;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1102151 0.3316566 0.2828632 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= 7260 NPrTT= 37500 LenC2= 6659 LenP2D= 22533. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 7.39D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 180 180 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -760.272872015306 -760.011824902460 0.261047112846 -760.503766796755 -0.491941894295 -760.586815084906 -0.083048288151 -760.621210798097 -0.034395713191 -760.626675157286 -0.005464359189 -760.627974930127 -0.001299772841 -760.628023372334 -0.000048442207 -760.628034955257 -0.000011582922 -760.627828692221 0.000206263036 -760.627828599697 0.000000092524 -760.627829003990 -0.000000404293 -760.627829124176 -0.000000120187 -760.627829162602 -0.000000038426 -760.627829165312 -0.000000002710 -760.627829165387 -0.000000000075 -760.627829165412 -0.000000000025 -760.627829165454 -0.000000000042 -760.627829165 18 7.570593620151e+02 -3.958359971169e+03 1.349311589614e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 939524096 MDV= 794552701 LenX= 794552701 LenY= 794518404 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523628 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022801. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.40D-15 1.15D-09 XBig12= 3.11D+02 9.53D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.14D+02 1.76D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 4.69D-01 7.70D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 1.99D-04 1.33D-03. 60 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 3.63D-08 2.67D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 3.51D-12 1.41D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 1.06D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 406 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.454 -4.960 145.384 0.370 3.534 81.038 297.887 -12.971 328.777 1.005 23.311 128.279 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555.500S 2017-11-15T18:14:47.000+01:00 -18.82575 -18.76143 -18.74045 -14.06185 -14.02059 -10.06314 -10.00856 -9.98512 -9.96571 -9.96430 -9.94089 -9.92862 -9.92592 -9.92470 -9.92281 -9.90109 -1.03206 -0.95679 -0.94953 -0.88619 -0.82928 -0.80125 -0.73357 -0.71046 -0.69814 -0.65567 -0.61287 -0.59424 -0.57442 -0.53872 -0.52857 -0.50318 -0.48704 -0.46861 -0.45908 -0.44371 -0.43773 -0.42054 -0.41096 -0.39686 -0.38777 -0.38578 -0.37067 -0.36564 -0.36072 -0.34602 -0.34556 -0.34155 -0.33636 -0.32184 -0.31020 -0.29751 -0.25302 -0.24507 -0.23649 -0.23372 -0.22288 -0.20357 -0.05964 -0.05791 -0.03599 -0.02157 0.03864 0.06852 0.07531 0.07913 0.08361 0.08716 0.09742 0.11328 0.12347 0.13114 0.13291 0.13671 0.14309 0.14331 0.15472 0.16022 0.16978 0.18447 0.18991 0.19905 0.20611 0.21557 0.22136 0.23032 0.24843 0.25068 0.26442 0.27094 0.28877 0.29359 0.29617 0.30472 0.31508 0.32023 0.32640 0.33483 0.33832 0.34843 0.35075 0.35804 0.36099 0.38002 0.38635 0.38889 0.39263 0.40072 0.41483 0.41822 0.42504 0.44020 0.44879 0.46941 0.47280 0.47520 0.49934 0.50798 0.51065 0.51863 0.54502 0.58100 0.59472 0.59830 0.61267 0.65257 0.66455 0.68245 0.69639 0.72305 0.73149 0.74299 0.75683 0.78189 0.81753 0.82328 0.83227 0.84819 0.86920 0.87971 0.90267 0.91900 0.92357 0.94582 0.96319 0.98624 0.99975 1.02280 1.02874 1.05114 1.07435 1.09865 1.10968 1.12323 1.13006 1.14347 1.17702 1.18221 1.21840 1.27184 1.30022 1.32166 1.37163 1.45123 1.52575 1.65399 1.70585 1.74380 22.27505 22.37168 22.43480 22.50644 22.54661 22.56090 22.60795 22.62992 22.64687 22.66371 22.76172 31.43610 31.49408 41.50080 41.55292 41.55926 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O 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 -0.251885 -0.279489 -0.264874 -0.181526 -0.610382 -0.162552 -0.471764 0.343928 0.155592 0.226997 -0.753642 0.228316 -0.377932 -0.349065 -0.239993 -0.208098 0.283914 0.266382 0.256055 0.224612 0.242589 0.251466 0.238298 0.265725 0.233898 0.237229 0.369347 0.326852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.251885 -0.279489 -0.264874 -0.181526 0.085817 0.121362 0.050672 0.343928 0.155592 0.226997 -0.034974 0.228316 -0.139633 -0.083339 -0.006095 0.029131 0.00000 9.66915291e-01 -6.59676493e-01 2.02258458e-01 1.84454136e+02 -4.96013532e+00 1.45383680e+02 3.69578196e-01 3.53385956e+00 8.10382213e+01 -11.9484 -0.0009 -0.0006 0.0005 4.2238 10.5254 30.5822 55.6481 68.2079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.1339 55.5848 68.1912 97.3115 148.1144 166.8998 218.5108 220.6285 249.2188 260.6511 296.0229 323.0786 338.1579 393.9846 423.4525 443.5283 492.6521 525.8810 551.5699 584.4236 599.6473 619.9195 651.7286 681.9692 705.0533 719.3000 728.2915 744.5448 764.4802 787.7684 806.6101 861.0287 879.6904 942.7519 955.1119 985.4754 998.9960 1022.6103 1029.6639 1060.0212 1092.2300 1101.4302 1146.4250 1161.7851 1167.7129 1172.2664 1222.2095 1235.8266 1247.3356 1276.2264 1281.7651 1347.1283 1356.5229 1386.5207 1391.9549 1410.0455 1446.1167 1457.9209 1477.0925 1487.9991 1491.8476 1588.1839 1601.3576 1623.6184 1645.9636 1650.4384 2945.4211 2999.6311 3045.7194 3070.7006 3097.5058 3106.9660 3128.6487 3145.2891 3164.0651 3178.9868 3415.7830 3618.7697 4.6292 5.4057 5.9823 5.7936 5.5950 3.9064 1.6461 1.9041 2.4660 4.1499 4.9948 6.0262 4.1044 4.6223 4.0659 4.3130 3.4804 3.6454 5.8101 2.5790 4.6334 4.5432 1.9433 4.4967 3.3533 1.4650 5.0167 2.9848 1.3128 3.2034 3.8480 1.5757 3.7073 1.4637 3.2108 1.3222 1.9559 1.6286 2.0343 1.8160 2.1651 2.0830 2.9952 2.5605 2.2495 1.2578 1.9395 2.8600 1.3422 1.5854 1.5779 1.6026 2.3128 2.4924 1.7078 1.9363 2.3244 1.0695 1.6590 1.1969 1.2888 1.7045 6.2816 4.9803 3.4746 8.2928 1.0710 1.0359 1.0854 1.0901 1.0987 1.1006 1.0883 1.0894 1.0951 1.0991 1.0530 1.0983 0.0025 0.0098 0.0164 0.0323 0.0723 0.0641 0.0463 0.0546 0.0902 0.1661 0.2579 0.3706 0.2765 0.4227 0.4296 0.4999 0.4977 0.5940 1.0414 0.5190 0.9816 1.0287 0.4863 1.2322 0.9821 0.4466 1.5678 0.9749 0.4520 1.1713 1.4751 0.6883 1.6903 0.7665 1.7257 0.7565 1.1501 1.0034 1.2707 1.2022 1.5218 1.4889 2.3193 2.0362 1.8072 1.0184 1.7070 2.5735 1.2304 1.5214 1.5274 1.7135 2.5075 2.8230 1.9496 2.2682 2.8640 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