Gaussian 09 GINC-KIMIK2030 CBGUSER 000228845 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19313.inp" -scrdir="/scratch/" chk=000228845.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 000228845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 4 5 9 9 23 24 5 6 7 8 9 15 16 17 18 19 20 10 11 12 21 13 22 14 25 14 26 27 1.4764 1.4647 1.2191 1.3845 1.0072 1.0092 1.5287 1.5019 1.4993 1.4882 1.5247 1.0978 1.1002 1.1009 1.0987 1.1014 1.0987 1.4023 1.4028 1.3969 1.0917 1.3968 1.0941 1.399 1.0886 1.3991 1.089 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 23 1 1 5 5 6 1 1 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 5 5 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 4 4 5 5 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 12 12 12 13 13 13 14 14 14 23 24 24 6 7 6 7 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 3 5 5 12 21 21 13 22 22 14 25 25 14 26 26 13 27 27 120.5482 121.8803 117.5712 114.545 114.9521 118.8227 119.9639 116.538 116.6716 114.313 122.5837 118.8907 113.643 112.19 111.8855 111.0502 106.6954 107.4533 107.2858 111.1652 112.1627 111.4208 107.2404 107.9685 106.6335 120.0914 119.6 120.3084 121.7609 123.0891 115.15 119.7073 119.4433 120.8494 119.611 119.8065 120.5757 120.1137 119.8607 120.0256 120.1991 119.7634 120.0371 120.0596 119.9776 119.9626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 24 24 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 9 9 1 1 4 4 8 8 5 5 11 11 5 5 10 10 8 8 21 21 8 8 22 22 10 10 25 25 11 11 26 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 5 2 5 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 10 11 10 11 2 3 2 3 2 3 12 21 12 21 13 22 13 22 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 -1.6816 178.2877 178.5352 -1.4956 -153.671 0.0028 1.2717 154.9455 -106.1641 13.7175 133.5666 -172.0929 -52.2113 67.6378 32.12 152.0016 -88.1493 -159.0643 -39.0057 80.4548 -92.6767 27.3819 146.8424 62.8194 -177.122 -57.6615 -9.6821 170.1404 -78.4685 101.3539 126.6104 -53.5672 -154.5484 25.4828 -87.822 92.2091 68.1037 -111.8652 179.6001 -0.3978 -0.2211 179.781 -179.4853 1.4523 0.3367 -178.7256 -0.0566 179.8574 179.9412 -0.1447 -0.1753 -179.9577 178.8797 -0.9027 0.2174 -179.9655 -179.6965 0.1206 -0.1006 -179.9177 179.6811 -0.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5781 LenP2D= 19935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.38D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00157 0.00672 0.00896 0.01619 0.01903 0.02062 0.02074 0.02087 0.02096 0.02102 0.02109 0.02114 0.02119 0.02119 0.02161 0.03009 0.03621 0.04000 0.05644 0.05755 0.05941 0.06007 0.13680 0.14757 0.15760 0.15965 0.15986 0.15997 0.16000 0.16000 0.16001 0.16003 0.16019 0.16066 0.16081 0.16241 0.17968 0.18245 0.19519 0.22002 0.22030 0.22536 0.23587 0.24982 0.25260 0.25899 0.26349 0.28170 0.29400 0.31087 0.32016 0.32570 0.33584 0.33626 0.33704 0.33825 0.33884 0.34061 0.34343 0.34581 0.34669 0.34935 0.34975 0.35353 0.41684 0.41845 0.45395 0.45862 0.45899 0.46144 0.46792 0.47530 0.52866 0.91108 RFO step: Lambda=-1.89340903D-07. 1 2 3 0.00113070 0.00000167 0.00000000 0.00000162 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 2.90392 2.86050 2.39446 2.60108 1.92575 1.93088 2.88426 2.87344 2.86944 2.85247 2.90155 2.08836 2.08138 2.08862 2.08933 2.07982 2.08820 2.67924 2.68281 2.66926 2.06908 2.66897 2.06784 2.67196 2.07094 2.67322 2.07082 2.07096 2.08858 2.07463 2.11980 2.00167 1.99141 2.10391 2.09294 2.01258 2.02120 1.98286 2.13119 2.05379 2.00786 1.91843 1.95673 1.91846 1.89341 1.88574 1.88941 1.91873 1.95164 1.91822 1.89125 1.88509 1.89746 2.09156 2.10541 2.08620 2.16761 2.13519 1.98036 2.09914 2.07303 2.11101 2.09299 2.08410 2.10588 2.09769 2.08962 2.09588 2.10292 2.08590 2.09436 2.08741 2.09811 2.09766 -0.02307 3.11010 3.09867 -0.05135 -2.68715 -0.01167 0.03255 2.70804 -1.39087 0.71652 2.81888 -2.56920 -0.46180 1.64055 0.97587 3.08327 -1.09756 -2.86418 -0.76268 1.34633 -1.69311 0.40839 2.51740 1.04772 -3.13396 -1.02495 -0.12778 3.02087 -1.35399 1.79466 2.24241 -0.89212 -2.87321 0.27663 -1.68505 1.46479 1.02291 -2.11043 -3.13942 0.00110 -0.00480 3.13572 -3.14074 0.02329 0.00789 -3.11127 -0.00165 3.13701 3.14104 -0.00348 -0.00458 3.14095 3.11429 -0.02336 0.00499 -3.14065 -3.13366 0.00389 -0.00188 -3.13942 3.13576 -0.00179 0.00005 0.00007 -0.00026 0.00006 0.00003 -0.00003 0.00003 -0.00009 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00001 -0.00004 -0.00002 -0.00002 0.00004 -0.00001 -0.00001 0.00004 -0.00007 0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00002 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 0.00036 0.00043 -0.00037 0.00016 -0.00001 -0.00006 0.00014 -0.00038 -0.00018 -0.00014 -0.00011 0.00001 0.00002 0.00006 0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00007 0.00028 -0.00021 0.00005 -0.00027 0.00007 -0.00030 0.00025 -0.00007 -0.00010 0.00009 -0.00028 0.00020 0.00034 0.00027 0.00002 -0.00019 -0.00022 -0.00025 0.00036 0.00001 0.00017 -0.00030 -0.00003 -0.00023 0.00016 -0.00016 0.00000 -0.00006 0.00007 -0.00001 -0.00003 -0.00003 0.00006 0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00005 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00011 -0.00029 -0.00012 -0.00029 -0.00005 0.00004 0.00005 0.00014 -0.00054 -0.00036 -0.00048 -0.00066 -0.00049 -0.00061 -0.00063 -0.00046 -0.00058 0.00288 0.00276 0.00259 0.00278 0.00265 0.00248 0.00284 0.00271 0.00255 0.00025 0.00019 0.00022 0.00016 0.00026 0.00020 0.00033 0.00050 0.00025 0.00042 0.00031 0.00048 -0.00014 -0.00023 -0.00008 -0.00017 0.00011 -0.00003 0.00004 -0.00009 0.00006 0.00003 0.00015 0.00012 0.00001 0.00002 0.00015 0.00016 -0.00001 0.00002 0.00003 0.00005 -0.00003 -0.00006 -0.00004 -0.00006 -0.00005 -0.00004 -0.00004 0.00000 0.00005 -0.00002 0.00000 -0.00008 0.00006 -0.00002 0.00012 0.00002 0.00001 0.00004 0.00000 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00003 0.00000 -0.00003 0.00010 0.00003 -0.00016 -0.00001 0.00007 0.00003 -0.00009 0.00009 -0.00012 0.00005 -0.00017 -0.00008 0.00013 0.00003 0.00001 0.00008 0.00002 -0.00010 0.00007 0.00001 0.00001 -0.00001 0.00000 0.00005 -0.00005 -0.00003 0.00013 -0.00010 0.00003 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00039 0.00006 -0.00005 -0.00039 0.00019 0.00026 -0.00005 0.00002 0.00085 0.00072 0.00086 0.00085 0.00072 0.00087 0.00109 0.00096 0.00111 0.00080 0.00076 0.00073 0.00081 0.00077 0.00074 0.00053 0.00049 0.00046 0.00051 0.00059 0.00048 0.00057 0.00046 0.00054 0.00012 0.00045 0.00004 0.00037 0.00012 0.00045 0.00015 -0.00002 0.00007 -0.00010 -0.00012 -0.00016 -0.00003 -0.00008 -0.00008 -0.00003 0.00010 0.00014 0.00000 0.00003 0.00005 0.00007 0.00005 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 0.00031 0.00039 -0.00041 0.00016 0.00005 -0.00008 0.00014 -0.00046 -0.00012 -0.00016 0.00001 0.00003 0.00004 0.00010 0.00002 0.00003 0.00005 0.00001 0.00008 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00005 0.00028 -0.00024 0.00015 -0.00024 -0.00009 -0.00031 0.00032 -0.00004 -0.00018 0.00018 -0.00039 0.00025 0.00017 0.00019 0.00015 -0.00016 -0.00021 -0.00016 0.00038 -0.00008 0.00024 -0.00029 -0.00001 -0.00024 0.00016 -0.00011 -0.00004 -0.00009 0.00020 -0.00011 0.00001 -0.00005 0.00005 0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00005 -0.00004 0.00002 0.00002 0.00001 -0.00004 0.00004 0.00028 -0.00023 -0.00017 -0.00067 0.00014 0.00030 0.00001 0.00016 0.00031 0.00035 0.00038 0.00019 0.00023 0.00026 0.00046 0.00050 0.00053 0.00369 0.00352 0.00333 0.00358 0.00341 0.00322 0.00337 0.00320 0.00301 0.00076 0.00079 0.00071 0.00073 0.00071 0.00074 0.00045 0.00094 0.00029 0.00079 0.00044 0.00094 0.00002 -0.00025 -0.00001 -0.00027 -0.00001 -0.00019 0.00001 -0.00017 -0.00002 -0.00001 0.00025 0.00027 0.00001 0.00004 0.00020 0.00023 0.00004 0.00005 0.00003 0.00003 -0.00004 -0.00004 -0.00007 -0.00007 2.90423 2.86089 2.39405 2.60124 1.92580 1.93080 2.88440 2.87297 2.86932 2.85231 2.90156 2.08839 2.08142 2.08872 2.08935 2.07985 2.08825 2.67925 2.68290 2.66924 2.06909 2.66898 2.06786 2.67197 2.07094 2.67323 2.07082 2.07097 2.08853 2.07490 2.11956 2.00182 1.99116 2.10382 2.09263 2.01290 2.02116 1.98268 2.13137 2.05339 2.00811 1.91860 1.95692 1.91861 1.89325 1.88552 1.88925 1.91910 1.95155 1.91846 1.89095 1.88507 1.89722 2.09172 2.10530 2.08615 2.16752 2.13539 1.98025 2.09914 2.07298 2.11106 2.09303 2.08411 2.10583 2.09772 2.08964 2.09583 2.10289 2.08592 2.09438 2.08742 2.09807 2.09769 -0.02279 3.10987 3.09850 -0.05203 -2.68701 -0.01137 0.03256 2.70820 -1.39056 0.71688 2.81925 -2.56900 -0.46157 1.64081 0.97633 3.08377 -1.09704 -2.86049 -0.75916 1.34966 -1.68953 0.41181 2.52062 1.05109 -3.13076 -1.02195 -0.12702 3.02165 -1.35329 1.79539 2.24313 -0.89138 -2.87276 0.27758 -1.68476 1.46558 1.02335 -2.10950 -3.13940 0.00086 -0.00481 3.13544 -3.14075 0.02310 0.00791 -3.11144 -0.00167 3.13701 3.14129 -0.00322 -0.00457 3.14099 3.11449 -0.02313 0.00504 -3.14060 -3.13363 0.00392 -0.00192 -3.13946 3.13569 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000030 0.007411 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.110376e-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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 4 5 9 9 23 24 5 6 7 8 9 15 16 17 18 19 20 10 11 12 21 13 22 14 25 14 26 27 1.5367 1.5137 1.2671 1.3764 1.0191 1.0218 1.5263 1.5206 1.5184 1.5095 1.5354 1.1051 1.1014 1.1053 1.1056 1.1006 1.105 1.4178 1.4197 1.4125 1.0949 1.4124 1.0943 1.4139 1.0959 1.4146 1.0958 1.0959 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 23 1 1 5 5 6 1 1 4 4 8 4 4 4 15 15 16 4 4 4 18 18 19 5 5 10 2 2 3 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 3 3 3 4 4 4 4 4 5 5 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 12 12 12 13 13 13 14 14 14 23 24 24 6 7 6 7 7 8 9 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 10 11 11 3 5 5 12 21 21 13 22 22 14 25 25 14 26 26 13 27 27 119.6668 118.8673 121.4558 114.6872 114.0991 120.5449 119.9167 115.3124 115.8063 113.6096 122.108 117.6734 115.0417 109.9181 112.1124 109.9194 108.4842 108.0447 108.2555 109.9349 111.8205 109.9058 108.3605 108.0074 108.7166 119.8374 120.6312 119.5302 124.1948 122.3371 113.4663 120.2716 118.7762 120.9522 119.9192 119.4101 120.658 120.1888 119.7262 120.0849 120.4886 119.5132 119.9978 119.5999 120.2129 120.1869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 24 24 6 6 7 7 1 1 1 5 5 5 7 7 7 1 1 1 5 5 5 6 6 6 1 1 4 4 9 9 1 1 4 4 8 8 5 5 11 11 5 5 10 10 8 8 21 21 8 8 22 22 10 10 25 25 11 11 26 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 9 9 9 9 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 5 2 5 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 10 11 10 11 10 11 2 3 2 3 2 3 12 21 12 21 13 22 13 22 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 -1.3215 178.1957 177.5404 -2.9423 -153.9624 -0.6684 1.865 155.159 -79.6911 41.0536 161.5097 -147.2041 -26.4594 93.9968 55.9135 176.6582 -62.8857 -164.1055 -43.6982 77.139 -97.0082 23.3992 144.2363 60.0299 -179.5627 -58.7255 -7.3215 173.0829 -77.5782 102.8262 128.4809 -51.1147 -164.6228 15.8498 -96.5463 83.9263 58.6084 -120.919 -179.8752 0.0633 -0.2751 179.6634 -179.951 1.3343 0.4522 -178.2625 -0.0945 179.7376 179.9683 -0.1996 -0.2626 179.963 178.4358 -1.3385 0.2862 -179.9458 -179.5453 0.2228 -0.1075 -179.8756 179.6657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.617973 0.000000 2.776626 2.275996 0.000000 1.476408 3.362868 3.409349 0.000000 1.464745 2.416687 2.456802 1.528736 0.000000 2.505565 3.487915 3.581292 1.501926 2.608960 0.000000 2.509031 4.562266 4.840457 1.499280 2.621903 2.552606 0.000000 2.513405 3.103374 3.470673 2.646165 1.488208 3.948444 3.079461 0.000000 2.511782 1.219111 1.384548 2.629424 1.524668 2.989506 3.961807 2.521765 0.000000 2.858328 4.405163 4.261753 3.405036 2.504801 4.850547 3.519903 1.402334 3.646871 0.000000 3.795292 3.067033 4.194311 3.576564 2.498978 4.678618 3.875958 1.402781 3.035349 2.433067 0.000000 4.251773 5.377389 5.459694 4.682732 3.784755 6.141227 4.558155 2.420610 4.802249 1.396881 2.802510 0.000000 4.927650 4.353732 5.407831 4.807198 3.780182 6.005820 4.835505 2.419767 4.357794 2.800671 1.396825 2.423983 0.000000 5.111849 5.357892 5.946692 5.261380 4.281928 6.632143 5.124649 2.793748 5.091005 2.422690 2.423799 1.399000 1.399136 0.000000 3.161820 4.571551 4.580512 2.169419 3.544770 1.097796 2.685589 4.792101 4.076271 5.548289 5.558324 6.817501 6.824395 7.373433 0.000000 2.561119 3.450550 3.002713 2.167536 2.859697 1.100230 3.453392 4.333916 2.833298 5.191339 5.154708 6.547224 6.517684 7.115792 1.763417 0.000000 3.326327 3.127160 3.855403 2.157651 2.956710 1.100865 3.058792 4.174652 3.036614 5.290092 4.582670 6.485245 5.923463 6.753730 1.772569 1.772625 0.000000 3.427558 4.659243 5.404182 2.155131 3.162857 2.861323 1.098729 3.483911 4.335254 4.129004 3.900229 4.996312 4.807506 5.290030 2.949170 3.910215 2.987856 0.000000 2.673877 4.910280 5.109650 2.169488 2.751112 3.502839 1.101366 2.691024 4.246754 2.762199 3.543072 3.643163 4.261525 4.304093 3.736905 4.287220 4.011054 1.771304 0.000000 2.958284 5.456751 5.474612 2.158305 3.487939 2.827443 1.098728 4.064057 4.776438 4.308093 4.955647 5.346440 5.877031 6.046368 2.541782 3.661925 3.510599 1.777424 1.764367 0.000000 2.463013 4.869135 4.240083 3.356259 2.706206 4.770020 3.505463 2.159515 3.901934 1.091718 3.417498 2.169589 3.892315 3.417549 5.360604 4.999695 5.414351 4.342798 2.782199 4.063302 0.000000 4.144651 2.444620 4.116440 3.671522 2.703926 4.467091 4.133929 2.165812 2.825380 3.422095 1.094127 3.896490 2.168654 3.418757 5.392380 4.940435 4.127501 3.968681 4.073020 5.225743 4.315799 0.000000 3.769386 2.543961 1.007196 4.321120 3.394771 4.282617 5.777325 4.331449 2.085420 5.156566 4.873157 6.276345 6.047228 6.663440 5.271136 3.589051 4.413528 6.272827 6.088148 6.408013 5.178500 4.661486 0.000000 2.408783 3.183510 1.009214 3.414798 2.618479 3.710775 4.782499 3.623136 2.100345 4.114660 4.609196 5.370202 5.756865 6.079034 4.584255 3.068476 4.244378 5.519412 4.980140 5.277826 3.841851 4.732169 1.724503 0.000000 4.874182 6.381930 6.227905 5.453180 4.659307 6.937343 5.223119 3.407637 5.716501 2.156544 3.891135 1.088633 3.410461 2.160207 7.537007 7.311375 7.382484 5.746524 4.221065 5.867381 2.498729 4.985090 7.049603 6.002095 0.000000 5.898433 4.797852 6.147048 5.642743 4.652964 6.723517 5.649524 3.406901 5.043964 3.889711 2.155796 3.410903 1.089045 2.160794 7.548355 7.264509 6.489213 5.453019 5.148971 6.709593 4.981352 2.494053 6.684143 6.608828 4.309923 0.000000 6.170789 6.353294 6.976759 6.321871 5.370492 7.699018 6.084898 3.882315 6.145322 3.408440 3.409129 2.159641 2.159604 1.088567 8.416017 8.201908 7.798690 6.195498 5.210415 6.970975 4.317594 4.317225 7.656245 7.103965 2.487652 2.487938 0.000000 1.0887152 0.5440076 0.4609078 -9.96711 -9.91450 -9.90204 -9.90138 -9.90091 -9.90032 -9.89814 -9.89155 -9.89150 -1.00042 -0.97342 -0.82834 -0.78473 -0.70878 -0.70221 -0.67723 -0.64319 -0.62623 -0.55726 -0.54843 -0.53314 -0.51182 -0.48708 -0.46009 -0.44547 -0.42747 -0.41023 -0.39916 -0.39464 -0.38358 -0.37355 -0.36700 -0.36102 -0.35401 -0.34955 -0.33180 -0.32591 -0.31958 -0.30521 -0.29926 -0.26749 -0.24275 -0.23335 -0.22559 -0.21997 -0.20177 -0.04419 -0.03394 -0.01493 0.04516 0.05552 0.08136 0.09629 0.10478 0.10855 0.11528 0.12563 0.12872 0.13608 0.14450 0.14661 0.15302 0.16467 0.17397 0.17658 0.18302 0.19376 0.19988 0.21424 0.22207 0.22653 0.23657 0.24669 0.25850 0.26941 0.27923 0.28323 0.29636 0.30054 0.31176 0.31983 0.34206 0.34406 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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 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 -18.77628 -18.73877 -14.01635 -10.00779 -9.97300 -9.96711 -9.91450 -9.90204 -9.90138 -9.90091 -9.90032 -9.89814 -9.89155 -9.89150 -1.00042 -0.97342 -0.82834 -0.78473 -0.70878 -0.70221 -0.67723 -0.64319 -0.62623 -0.55726 -0.54843 -0.53314 -0.51182 -0.48708 -0.46009 -0.44547 -0.42747 -0.41023 -0.39916 -0.39464 -0.38358 -0.37355 -0.36700 -0.36102 -0.35401 -0.34955 -0.33180 -0.32591 -0.31958 -0.30521 -0.29926 -0.26749 -0.24275 -0.23335 -0.22559 -0.21997 -0.20177 -0.04419 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144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13259 0.85903 0.96234 0.97140 1.24897 1.10580 1.00555 0.40256 0.31795 0.30327 1.13242 0.85925 0.96901 0.84009 1.09758 1.25159 1.06681 0.38850 0.42500 0.19571 1.15912 0.83128 0.82808 0.71689 1.13121 1.01894 0.99974 0.46884 0.26103 0.19655 1.17446 0.81386 0.76828 0.42516 0.91528 0.85068 0.75659 -0.04660 -0.06498 0.04930 1.17431 0.81370 0.75144 0.57430 0.91953 0.90845 0.75389 0.02753 0.04587 0.04317 1.17417 0.81426 0.72573 0.70674 0.87110 0.94264 0.93450 0.13611 0.22339 0.22831 1.17417 0.81425 0.72520 0.71001 0.93342 0.88140 0.93238 0.22247 0.15308 0.22307 1.17432 0.81381 0.75272 0.43143 0.89175 0.79168 0.93832 -0.18075 0.22709 -0.19489 1.17450 0.81389 0.79116 0.25875 0.77143 0.86012 0.87352 0.14535 0.13635 0.04514 1.17435 0.81399 0.75063 0.54724 0.92890 0.75925 0.94258 0.04238 0.24589 0.20928 1.17435 0.81397 0.75194 0.55404 0.93506 0.75522 0.93922 0.06787 0.22444 0.17712 1.17438 0.81412 0.75501 0.50994 0.92901 0.75769 0.93641 0.02904 0.24466 0.07589 1.17438 0.81410 0.75531 0.51528 0.92666 0.75516 0.93989 0.00532 0.24456 0.10070 1.17439 0.81414 0.75570 0.52209 0.94393 0.75769 0.91831 0.14780 0.24215 -0.03261 0.51167 0.26444 0.50822 0.24652 0.50729 0.24909 0.50867 0.26251 0.50896 0.22935 0.51051 0.26258 0.51398 0.20919 0.51123 0.20885 0.49482 0.17555 0.49148 0.16623 0.51957 0.24980 0.51909 0.24971 0.51948 0.24897 0.5852 -0.5734 -1.6657 1.8563 -72.3031 -76.1984 -86.1332 2.0592 -2.9217 -4.8196 5.9085 2.0132 -7.9216 2.0592 -2.9217 -4.8196 -10.3675 28.3288 -12.4081 35.0875 9.1929 -5.4029 -20.6651 -3.3252 -13.2353 -9.0165 -1991.2276 -716.5701 -567.9616 24.4738 4.2886 56.8879 -92.7655 -1.0985 -113.7548 -465.1669 -437.8634 -237.4438 -35.1492 -12.5908 -8.7484 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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725956 0.000000 2.717278 2.336759 0.000000 1.536686 3.441163 3.295077 0.000000 1.513713 2.458540 2.436244 1.526286 0.000000 2.573974 3.649121 3.436272 1.520558 2.645860 0.000000 2.563705 4.642190 4.765033 1.518443 2.635708 2.567509 0.000000 2.561086 3.102540 3.556771 2.656523 1.509460 3.997124 3.086416 0.000000 2.551586 1.267093 1.376430 2.619905 1.535434 3.012616 3.976117 2.568671 0.000000 2.881650 4.423153 4.387147 3.414279 2.533412 4.891644 3.508540 1.417792 3.712661 0.000000 3.875164 3.045308 4.308354 3.623692 2.545130 4.767970 3.924226 1.419684 3.099020 2.451489 0.000000 4.291364 5.394507 5.627634 4.714675 3.833609 6.203836 4.568375 2.454463 4.889883 1.412511 2.829624 0.000000 5.008867 4.339136 5.566100 4.865001 3.838765 6.104504 4.889971 2.451625 4.441954 2.822975 1.412359 2.444642 0.000000 5.182659 5.365781 6.132783 5.317956 4.347647 6.724342 5.167460 2.838222 5.190828 2.450103 2.454231 1.413940 1.414609 0.000000 2.992592 4.730811 4.210574 2.162939 3.499568 1.105112 2.801525 4.805646 4.001387 5.495025 5.698264 6.818610 6.980403 7.471421 0.000000 2.735463 3.256410 2.695708 2.187710 2.777793 1.101421 3.521505 4.262123 2.598219 5.216502 5.020712 6.568725 6.412903 7.083552 1.790589 0.000000 3.496767 3.700778 4.102676 2.163060 3.184634 1.105252 2.854397 4.361474 3.429924 5.412972 4.836004 6.617664 6.153149 6.937686 1.788729 1.788125 0.000000 3.495332 4.747318 5.326903 2.161686 3.197438 2.832324 1.105627 3.538558 4.356917 4.172887 4.005858 5.072753 4.932194 5.405255 3.152874 3.850852 2.673345 0.000000 2.732613 4.929527 5.070130 2.181589 2.746346 3.519445 1.100592 2.660242 4.246136 2.728542 3.531971 3.625831 4.257331 4.302181 3.812443 4.355320 3.853206 1.788941 0.000000 2.959657 5.541227 5.347509 2.160865 3.480528 2.821722 1.105028 4.056906 4.769412 4.270523 5.000559 5.332601 5.928079 6.076419 2.603758 3.815390 3.220815 1.788542 1.792458 0.000000 2.448909 4.898053 4.340303 3.343865 2.718469 4.783785 3.467797 2.168765 3.954116 1.094912 3.436823 2.187441 3.917778 3.448002 5.208949 5.091450 5.485804 4.351486 2.748910 3.986747 0.000000 4.235936 2.410104 4.198001 3.730829 2.748053 4.576085 4.203093 2.176835 2.874781 3.440156 1.094256 3.923624 2.183638 3.448447 5.600273 4.744674 4.453355 4.089677 4.074066 5.298716 4.334216 0.000000 3.724954 2.598122 1.019061 4.227708 3.387055 4.152124 5.718776 4.423918 2.078836 5.290320 4.996650 6.458441 6.220860 6.866620 4.916661 3.253430 4.712725 6.209154 6.061397 6.297075 5.286720 4.751645 0.000000 2.218990 3.230928 1.021775 3.179178 2.534413 3.419394 4.588164 3.685911 2.072814 4.235881 4.706049 5.546541 5.911824 6.272260 3.978292 2.770940 4.295984 5.323858 4.858926 5.008605 3.937435 4.789939 1.780237 0.000000 4.899217 6.406920 6.402298 5.480834 4.707298 6.990752 5.224779 3.444972 5.806478 2.175155 3.925496 1.095893 3.439636 2.180300 7.497066 7.373057 7.482650 5.814352 4.209537 5.837357 2.519088 5.019430 7.240666 6.191985 0.000000 5.989984 4.774583 6.307677 5.710314 4.715780 6.834314 5.719019 3.442030 5.128160 3.918797 2.172666 3.438888 1.095831 2.179916 7.758051 7.126130 6.741656 5.594891 5.154607 6.782219 5.013574 2.510293 6.862745 6.768003 4.347307 0.000000 6.246090 6.363808 7.180555 6.386509 5.443551 7.798550 6.135753 3.934127 6.253832 3.443759 3.446572 2.181682 2.182007 1.095905 8.530612 8.176011 7.979905 6.322434 5.218859 7.009924 4.356644 4.354238 7.880989 7.321212 2.514769 2.513534 0.000000 1.0867354 0.5290750 0.4478084 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6105 NPrTT= 31209 LenC2= 5777 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.02D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 163 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.035307433338 -631.027213644425 0.008093788913 -631.231959697173 -0.204746052748 -631.162732217064 0.069227480109 -631.312486182664 -0.149753965600 -631.333664856063 -0.021178673399 -631.334358808827 -0.000693952764 -631.334497762668 -0.000138953841 -631.334504025164 -0.000006262496 -631.334522147269 -0.000018122105 -631.334521858323 0.000000288946 -631.334522619500 -0.000000761177 -631.334522710456 -0.000000090956 -631.334522721741 -0.000000011285 -631.334522722663 -0.000000000922 -631.334522722727 -0.000000000064 -631.334522722760 -0.000000000033 -631.334522722747 0.000000000012 -631.334522723 18 6.289330319654e+02 -3.263641851762e+03 1.107995587305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30223742e-01 -2.25596987e-01 -6.55332445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000770180 0.011338965 -0.037450278 -0.003800136 0.002417412 0.069739864 -0.004156515 -0.006401759 -0.006863064 0.000793181 -0.002544141 0.012788274 0.001933417 0.003408971 0.007582647 0.012908770 0.000659502 0.006535091 -0.010339487 -0.007525675 -0.002596188 0.006369884 -0.002129340 -0.000308995 0.010954051 0.002504095 -0.055439290 0.003437870 0.000021536 -0.008791462 0.004237629 0.000815785 0.010841739 -0.005634585 -0.000485472 -0.007632579 -0.004025187 0.000595146 0.008701247 -0.011311878 -0.000555471 0.000512757 0.000130197 -0.004678607 -0.002420315 -0.001589137 0.003385147 -0.000259030 -0.000236696 -0.000730356 0.003245260 0.001395418 -0.001758853 0.004214655 -0.000902609 0.001876068 0.000893601 0.004780743 -0.001190742 -0.001937132 0.001720465 -0.000253875 -0.001378525 0.000442248 -0.000049522 0.000004444 0.003159951 0.007406789 0.008875985 -0.000999398 -0.005596169 -0.009247920 -0.002871292 -0.000267855 -0.004029765 -0.002056575 0.000015129 0.004068944 -0.005110507 -0.000276709 0.000350035 0.069739864 0.011849355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -631.344834601170 -631.344899647988 -0.000065046818 -631.344898832868 0.000000815120 -631.345052479574 -0.000153646706 -631.345052717946 -0.000000238373 -631.345052685743 0.000000032204 -631.345052790565 -0.000000104822 -631.345052793704 -0.000000003139 -631.345052794124 -0.000000000420 -631.345052794191 -0.000000000067 -631.345052794173 0.000000000018 -631.345052794194 -0.000000000021 -631.345052794 12 6.282205832516e+02 -3.244182682971e+03 1.098723402784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 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= 13861 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 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 -18.780383 -18.739658 -14.024782 -10.011378 -9.978460 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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 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 C 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13269 0.85897 0.96811 0.98322 1.23893 1.10980 0.96785 0.41905 0.34419 0.31496 1.13252 0.85918 0.97269 0.86156 1.12326 1.22542 1.02836 0.40544 0.42926 0.21978 1.15914 0.83128 0.82780 0.72600 1.10517 1.02939 1.00589 0.42612 0.27767 0.21135 1.17456 0.81384 0.76670 0.45954 0.90833 0.84925 0.72761 -0.04533 -0.07692 0.07407 1.17441 0.81369 0.74984 0.60854 0.91371 0.90430 0.72794 0.03805 0.03955 0.04318 1.17420 0.81427 0.72560 0.70863 0.86363 0.94386 0.92451 0.13521 0.22964 0.20455 1.17420 0.81426 0.72495 0.71659 0.93466 0.87000 0.92808 0.21591 0.14909 0.20980 1.17436 0.81386 0.75005 0.46320 0.87810 0.78990 0.92975 -0.17835 0.23209 -0.18808 1.17455 0.81393 0.78855 0.28100 0.77266 0.84422 0.85891 0.15914 0.14369 0.03465 1.17439 0.81400 0.75079 0.56113 0.92137 0.75450 0.93685 0.03649 0.24996 0.20372 1.17439 0.81399 0.75271 0.56630 0.92701 0.74944 0.93440 0.05943 0.22579 0.17674 1.17441 0.81414 0.75447 0.52316 0.92013 0.75580 0.92913 0.02951 0.24845 0.07529 1.17442 0.81413 0.75497 0.52761 0.91785 0.75315 0.93252 0.00927 0.24783 0.09689 1.17443 0.81416 0.75560 0.53483 0.93761 0.75336 0.90987 0.14358 0.24439 -0.02756 0.50756 0.27094 0.50979 0.24262 0.50580 0.26501 0.50618 0.27121 0.50874 0.22700 0.50767 0.27043 0.51207 0.21274 0.50981 0.20830 0.48815 0.17948 0.48014 0.16263 0.51615 0.25768 0.51589 0.25741 0.51598 0.25615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.337782 -0.257467 -0.599792 0.348351 -0.013212 -0.724080 -0.737546 0.335125 0.128689 -0.403203 -0.380187 -0.224489 -0.228626 -0.240259 0.221503 0.247587 0.229190 0.222619 0.264258 0.221898 0.275188 0.281883 0.332372 0.357237 0.226172 0.226697 0.227875 0.00000 4.36975884e-01 -3.97763436e-01 -6.57779104e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1107 -1.0110 -1.6719 2.2475 -70.1401 -77.8527 -86.8828 2.3634 -2.9335 -4.9609 8.1518 0.4392 -8.5909 2.3634 -2.9335 -4.9609 -3.2562 20.6694 -12.8221 37.1050 10.5791 -5.7626 -18.8564 -7.3211 -13.2380 -9.7431 -2045.6421 -726.7842 -583.0765 29.2861 9.0557 42.0044 -103.2038 6.7227 -120.2377 -470.2403 -446.6877 -242.7131 -34.6998 -7.6400 -16.5033 0 -631.3450528 3.305E-9 6.36E-5 6.0606368,0.3265029,-6.3871397,1.7570951,-2.1809618,-3.6882748 C01 [X(C11H13N1O2)] 0.4369759 -0.3977634 -0.6577791 @ 0.000003126 0.000012833 -0.000095624 0.000026541 -0.000006639 -0.000262233 -0.000036035 -0.000016113 -0.000071744 0.000183577 -0.000065054 0.000045662 -0.000162350 0.000032837 0.000076274 -0.000148445 0.000032703 -0.000044237 0.000028927 0.000075562 0.000035596 0.000067019 0.000002892 -0.000061635 0.000017638 -0.000056894 0.000338434 -0.000025323 -0.000030416 0.000002487 -0.000013528 0.000023323 0.000015437 0.000012117 0.000000660 -0.000007184 -0.000003933 -0.000004602 0.000014671 -0.000007248 -0.000003087 0.000001993 0.000021204 -0.000002898 0.000004779 0.000018848 0.000005965 0.000004735 0.000022285 -0.000004854 0.000020838 -0.000022069 -0.000013908 -0.000006129 -0.000005877 -0.000012083 -0.000011919 -0.000002513 -0.000017556 -0.000013861 0.000006504 0.000007846 -0.000002163 -0.000000463 -0.000008161 0.000006203 0.000012709 0.000027432 -0.000003051 0.000018763 0.000032920 0.000020152 -0.000004113 -0.000006860 -0.000002272 -0.000001867 0.000001271 0.000000236 -0.000005493 -0.000007117 -0.000005444 178.12319999999994 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000228845 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20008.inp" -scrdir="/scratch/" chk=000228845-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 000228845 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000267 0.000067 0.018553 0.004152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.489933e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 885.8936380707 166 388 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.725956 0.000000 2.717279 2.336758 0.000000 1.536686 3.441163 3.295077 0.000000 1.513714 2.458540 2.436244 1.526286 0.000000 2.573974 3.649121 3.436272 1.520557 2.645860 0.000000 2.563705 4.642190 4.765033 1.518444 2.635708 2.567509 0.000000 2.561086 3.102540 3.556771 2.656522 1.509460 3.997123 3.086415 0.000000 2.551586 1.267093 1.376430 2.619905 1.535434 3.012617 3.976118 2.568671 0.000000 2.881650 4.423153 4.387147 3.414278 2.533411 4.891644 3.508539 1.417792 3.712660 0.000000 3.875165 3.045308 4.308353 3.623692 2.545130 4.767969 3.924226 1.419683 3.099020 2.451488 0.000000 4.291364 5.394507 5.627634 4.714675 3.833609 6.203836 4.568374 2.454463 4.889883 1.412511 2.829623 0.000000 5.008867 4.339135 5.566100 4.865001 3.838765 6.104504 4.889971 2.451625 4.441954 2.822975 1.412359 2.444642 0.000000 5.182659 5.365781 6.132783 5.317956 4.347647 6.724342 5.167460 2.838222 5.190828 2.450103 2.454232 1.413939 1.414610 0.000000 2.992591 4.730810 4.210575 2.162938 3.499567 1.105112 2.801525 4.805646 4.001387 5.495025 5.698264 6.818610 6.980403 7.471421 0.000000 2.735463 3.256409 2.695708 2.187711 2.777793 1.101422 3.521506 4.262124 2.598219 5.216502 5.020712 6.568725 6.412903 7.083553 1.790589 0.000000 3.496767 3.700779 4.102676 2.163060 3.184634 1.105252 2.854397 4.361474 3.429924 5.412971 4.836004 6.617663 6.153149 6.937686 1.788729 1.788126 0.000000 3.495332 4.747318 5.326903 2.161686 3.197439 2.832323 1.105627 3.538559 4.356918 4.172887 4.005858 5.072753 4.932194 5.405256 3.152873 3.850853 2.673344 0.000000 2.732614 4.929527 5.070130 2.181589 2.746346 3.519444 1.100591 2.660242 4.246136 2.728542 3.531971 3.625831 4.257332 4.302182 3.812442 4.355320 3.853205 1.788941 0.000000 2.959657 5.541227 5.347509 2.160865 3.480528 2.821721 1.105028 4.056906 4.769412 4.270522 5.000559 5.332600 5.928080 6.076419 2.603758 3.815390 3.220814 1.788542 1.792458 0.000000 2.448909 4.898053 4.340303 3.343865 2.718469 4.783785 3.467796 2.168765 3.954115 1.094912 3.436822 2.187441 3.917778 3.448002 5.208948 5.091451 5.485804 4.351486 2.748910 3.986747 0.000000 4.235937 2.410104 4.198001 3.730829 2.748053 4.576085 4.203093 2.176835 2.874782 3.440156 1.094256 3.923624 2.183637 3.448447 5.600273 4.744674 4.453355 4.089678 4.074066 5.298716 4.334216 0.000000 3.724955 2.598122 1.019061 4.227708 3.387055 4.152125 5.718776 4.423919 2.078836 5.290320 4.996650 6.458441 6.220860 6.866621 4.916661 3.253430 4.712726 6.209155 6.061397 6.297075 5.286720 4.751646 0.000000 2.218990 3.230928 1.021776 3.179177 2.534413 3.419393 4.588164 3.685911 2.072814 4.235881 4.706048 5.546541 5.911824 6.272260 3.978292 2.770940 4.295985 5.323858 4.858926 5.008605 3.937435 4.789939 1.780237 0.000000 4.899218 6.406920 6.402299 5.480834 4.707298 6.990752 5.224779 3.444973 5.806478 2.175156 3.925496 1.095894 3.439636 2.180300 7.497066 7.373058 7.482650 5.814353 4.209539 5.837358 2.519088 5.019431 7.240666 6.191985 0.000000 5.989984 4.774583 6.307677 5.710315 4.715780 6.834313 5.719019 3.442029 5.128161 3.918796 2.172666 3.438888 1.095830 2.179916 7.758050 7.126130 6.741656 5.594892 5.154607 6.782219 5.013573 2.510293 6.862745 6.768003 4.347307 0.000000 6.246091 6.363808 7.180555 6.386509 5.443551 7.798550 6.135753 3.934127 6.253832 3.443759 3.446573 2.181683 2.182007 1.095905 8.530612 8.176011 7.979905 6.322434 5.218859 7.009924 4.356644 4.354237 7.880989 7.321213 2.514769 2.513533 0.000000 C11H13NO2 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 0 178.12319999999994 AuxInfo=1/0/N:6,7,14,12,13,10,11,8,9,4,5,3,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.1/rA:27OO1NCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s4;s4;s4;s5;s2s3s5;s8;s8;s10;s11;s12s13;s6;s6;s6;s7;s7;s7;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0867353 0.5290750 0.4478083 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= 6105 NPrTT= 31209 LenC2= 5777 LenP2D= 19881. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.02D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.052727231479 -630.987616351790 0.065110879689 -631.225352280476 -0.237735928686 -631.169729959295 0.055622321181 -631.310667651618 -0.140937692323 -631.343617274265 -0.032949622647 -631.344727799249 -0.001110524984 -631.344959206426 -0.000231407176 -631.344967175885 -0.000007969459 -631.344968288166 -0.000001112281 -631.345016667545 -0.000048379379 -631.345016899358 -0.000000231813 -631.345016812208 0.000000087150 -631.345016964327 -0.000000152119 -631.345016975907 -0.000000011580 -631.345016976310 -0.000000000403 -631.345016976382 -0.000000000072 -631.345016976369 0.000000000013 -631.345016976 18 6.282208098099e+02 -3.244183071746e+03 1.098723606889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407248. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 2.43D+02 7.74D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 5.02D+01 1.23D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 2.42D-01 7.63D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 5.37D-05 6.69D-04. 53 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 1.42D-08 1.72D-05. 3 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 1.43D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 6.27D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 382 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.519 1.680 110.171 2.981 13.324 109.606 261.675 5.430 189.541 14.741 60.634 238.172 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1337.700S Sat Jan 6 09:01:37 2018 -18.78038 -18.73966 -14.02478 -10.01138 -9.97845 -9.97436 -9.91982 -9.90570 -9.90538 -9.90438 -9.90349 -9.90112 -9.89950 -9.89641 -0.97386 -0.94649 -0.83229 -0.77640 -0.71006 -0.69653 -0.67226 -0.64184 -0.62659 -0.55668 -0.54486 -0.53525 -0.51026 -0.48669 -0.45546 -0.44210 -0.42571 -0.40626 -0.39773 -0.39314 -0.38283 -0.37015 -0.36502 -0.35531 -0.35271 -0.34735 -0.33170 -0.32142 -0.31895 -0.30499 -0.29794 -0.27264 -0.24259 -0.23377 -0.22342 -0.22034 -0.20213 -0.04864 -0.03600 -0.02355 0.03089 0.03599 0.07203 0.09123 0.10294 0.10367 0.11126 0.11820 0.12553 0.13364 0.13875 0.14422 0.15576 0.16071 0.17019 0.17606 0.17932 0.19028 0.19671 0.19835 0.21399 0.22192 0.22949 0.24188 0.25295 0.26186 0.27580 0.28263 0.28417 0.29643 0.30391 0.32014 0.33641 0.34230 0.34740 0.35538 0.36146 0.37355 0.37816 0.38950 0.40285 0.40781 0.40957 0.41633 0.42871 0.44030 0.45269 0.45952 0.46061 0.47522 0.48778 0.49672 0.50839 0.51423 0.53183 0.56237 0.58144 0.61331 0.61754 0.62664 0.63349 0.65399 0.66657 0.69864 0.71882 0.76352 0.78739 0.79696 0.82590 0.83113 0.88150 0.89101 0.90004 0.91173 0.92001 0.96129 0.96562 0.98590 0.99635 1.05053 1.05549 1.08298 1.11086 1.12085 1.14739 1.15536 1.16454 1.17608 1.19588 1.21304 1.24313 1.28382 1.29650 1.35738 1.38149 1.50065 1.68954 1.73258 22.30186 22.45870 22.54030 22.55894 22.57264 22.62536 22.64334 22.64722 22.68698 22.69143 22.78126 31.44926 41.53455 41.56305 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.337824 -0.257445 -0.599785 0.348394 -0.013075 -0.724069 -0.737602 0.335035 0.128539 -0.403108 -0.380171 -0.224534 -0.228619 -0.240264 0.221493 0.247569 0.229192 0.222628 0.264271 0.221903 0.275183 0.281902 0.332382 0.357241 0.226192 0.226693 0.227879 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 O O N C C C C C C C C C C C -0.337824 -0.257445 0.089839 0.348394 -0.013075 -0.025815 -0.028801 0.335035 0.128539 -0.127925 -0.098269 0.001658 -0.001926 -0.012385 0.00000 4.43740057e-01 6.83058424e-01 3.43698541e-01 1.58519336e+02 1.67955822e+00 1.10171303e+02 2.98074822e+00 1.33242859e+01 1.09605980e+02 -14.7883 -8.2767 -2.7594 -0.0003 0.0003 0.0004 46.4595 67.5692 94.3037 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.4015 67.5570 94.2886 117.1567 131.2479 146.6094 171.6765 194.5643 252.3285 289.9438 318.0295 339.4366 372.3000 405.7318 425.5270 455.7003 501.2640 527.5983 573.0294 587.2763 613.9153 652.3779 661.6192 667.9804 706.7004 713.1426 758.9668 850.8619 864.0392 893.6373 931.5569 940.9022 948.8502 985.5402 990.4847 998.7360 999.9044 1032.4286 1062.0446 1064.3416 1084.9148 1115.2336 1171.8530 1188.6909 1229.5349 1257.8128 1315.4611 1340.6375 1352.6141 1377.6706 1389.1603 1399.5759 1433.2260 1452.3349 1459.8806 1476.1693 1479.1079 1481.4731 1561.1617 1586.6987 1611.2574 1633.8428 2989.0602 2993.1101 3074.9053 3081.4929 3109.2036 3115.0378 3124.4196 3136.1503 3150.9951 3161.2856 3169.7414 3495.6023 3660.0952 4.1287 4.4824 4.4021 1.6505 1.5661 2.7340 3.2921 1.3606 3.6427 4.4587 3.9768 4.3667 2.5096 2.9043 3.3212 4.2562 4.1306 3.5025 2.6606 1.7476 6.3917 2.8563 1.6019 3.1966 2.3922 3.1738 1.7502 5.8696 1.2445 3.7295 1.8140 1.4309 1.8396 1.9538 2.5253 1.4568 1.5743 2.0252 2.0825 1.7890 1.6281 1.8258 1.0541 1.1187 3.5689 3.9964 1.3515 3.9931 4.2074 8.1412 1.2794 1.2126 2.2491 1.0483 1.0490 1.1078 1.1904 1.8589 1.3289 6.1698 5.9303 5.6720 1.0371 1.0370 1.0988 1.0983 1.0990 1.0987 1.0849 1.0890 1.0934 1.0959 1.0997 1.0446 1.1043 0.0052 0.0121 0.0231 0.0133 0.0159 0.0346 0.0572 0.0303 0.1366 0.2208 0.2370 0.2964 0.2049 0.2817 0.3543 0.5208 0.6115 0.5744 0.5147 0.3551 1.4193 0.7162 0.4131 0.8404 0.7039 0.9510 0.5940 2.5037 0.5474 1.7548 0.9275 0.7463 0.9758 1.1181 1.4597 0.8561 0.9274 1.2719 1.3840 1.1941 1.1291 1.3380 0.8528 0.9313 3.1788 3.7253 1.3780 4.2284 4.5354 9.1040 1.4546 1.3994 2.7220 1.3028 1.3172 1.4223 1.5344 2.4038 1.9083 9.1519 9.0710 8.9209 5.4593 5.4737 6.1210 6.1444 6.2595 6.2815 6.2398 6.3107 6.3963 6.4530 6.5097 7.5206 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