Gaussian 09 GINC-KIMIK2022 CBGUSER 000165619 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 229.08506099999988 0 1 AuxInfo=1/0/N:9,10,7,8,14,15,12,13,16,11,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,16.4/rA:30P4OO1O1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8;s2;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30063.inp" -scrdir="/scratch/" chk=000165619.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000165619 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 2 3 7 8 11 6 6 16 9 17 18 10 19 20 21 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1.6166 1.501 1.7853 1.7809 1.361 1.2548 1.2547 1.4201 1.5141 1.0943 1.0951 1.5141 1.093 1.0955 1.094 1.0943 1.0942 1.0945 1.0931 1.0942 1.3949 1.3949 1.395 1.0831 1.3949 1.0866 1.395 1.087 1.3951 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 3 3 7 1 4 4 5 1 1 1 9 9 17 1 1 1 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 6 6 14 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 7 8 7 8 8 11 5 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 115.3241 102.4042 105.05 112.6104 114.9537 105.212 126.187 122.0389 118.9764 118.9847 112.4266 109.5552 109.6506 107.9934 109.8231 107.2442 112.4289 110.8872 109.2473 108.4798 108.8462 106.773 110.6496 110.7677 110.808 108.4081 108.3949 107.7106 110.3616 111.454 110.857 107.6482 108.3678 108.0288 119.998 119.9955 120.0065 119.999 122.8087 117.1813 119.9954 120.2964 119.7082 120.0045 118.0094 121.9855 120.0123 117.9715 122.0162 120.0077 120.0101 119.9823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 13 13 2 2 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 11 11 11 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 12 13 14 15 14 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 6 15 6 15 6 14 6 14 -57.338 -179.9931 70.2918 70.4109 -169.5074 -52.0634 -54.0626 66.0191 -176.5369 -179.9966 -59.9149 57.5291 167.6731 -70.6895 46.724 -64.4727 57.1648 174.5782 59.9974 -178.3651 -60.9517 -0.0027 -179.9762 -0.0054 179.9789 179.9795 -0.0363 179.9804 -59.766 59.7169 58.9985 179.2521 -61.265 -57.6427 62.6109 -177.9062 174.463 -65.9792 54.3908 51.4641 171.0219 -68.6081 -64.3581 55.1998 175.5698 -179.9866 1.2559 -0.0132 -178.7706 179.9822 -0.0097 0.0088 -179.9831 -0.002 -179.7381 178.824 -0.912 0.0108 179.9966 -179.9972 -0.0115 -179.9941 0.0216 -0.2689 179.7468 179.9898 -0.026 0.0046 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7307 LenP2D= 23524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.73D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00186 0.00545 0.00554 0.00828 0.01417 0.01939 0.02055 0.02152 0.02154 0.02156 0.02159 0.02161 0.02180 0.02248 0.02416 0.04073 0.04180 0.04989 0.05171 0.05395 0.05569 0.05666 0.05787 0.05795 0.08015 0.08312 0.08862 0.10051 0.10585 0.11827 0.12173 0.12629 0.15250 0.15957 0.15990 0.15999 0.16000 0.16008 0.16017 0.16034 0.16118 0.16344 0.17712 0.21643 0.21816 0.22074 0.22633 0.23048 0.23459 0.25026 0.25041 0.25549 0.26050 0.27380 0.27472 0.30818 0.31586 0.33829 0.34199 0.34276 0.34299 0.34320 0.34337 0.34350 0.34446 0.34489 0.34727 0.35094 0.35157 0.35198 0.35542 0.35805 0.42089 0.42357 0.42912 0.46460 0.46516 0.46676 0.47475 0.55090 0.66274 0.80819 0.81525 RFO step: Lambda=-7.07685238D-08. 1 2 3 0.00202747 0.00000238 0.00000000 0.00000126 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 3.40816 3.02925 3.54262 3.55627 2.64343 2.44489 2.44625 2.78727 2.91322 2.08995 2.08605 2.91677 2.08782 2.08707 2.08646 2.08527 2.08554 2.08631 2.08833 2.08578 2.68844 2.68412 2.65754 2.06791 2.65192 2.06652 2.67084 2.06588 2.67412 2.06542 2.02259 1.68522 1.76161 2.01947 1.99661 1.94006 2.18650 2.15978 2.06250 2.06090 1.94211 1.86236 1.86750 1.94048 1.95374 1.89362 1.95067 1.85260 1.87268 1.93842 1.96335 1.88076 1.91800 1.93899 1.93771 1.88803 1.89250 1.88717 1.91567 1.95656 1.93459 1.87836 1.88880 1.88772 2.15711 2.01704 2.10871 2.07916 2.09364 2.11030 2.09291 2.07342 2.11685 2.08718 2.11438 2.08160 2.07606 2.12310 2.08401 2.08249 2.07844 2.12225 -0.64145 -2.78398 1.52537 1.39014 -2.77342 -0.74912 -0.75473 1.36490 -2.89399 -3.07041 -0.95078 1.07351 -3.10022 -0.98437 1.02290 -0.91577 1.20008 -3.07584 1.41138 -2.75596 -0.74869 0.38442 -2.78424 -0.00527 3.14002 3.13759 -0.00031 3.06246 -1.13191 0.96887 0.98906 3.07788 -1.10453 -1.13198 0.95684 3.05762 3.04777 -1.14899 0.96228 0.98242 3.06885 -1.10307 -1.12732 0.95910 3.07037 3.12772 0.00048 0.01456 -3.11268 -3.12379 0.01655 -0.00845 3.13188 -0.00865 -3.14112 3.11845 -0.01402 -0.00350 -3.14012 3.13939 0.00277 -3.14108 -0.00327 -0.00844 3.12936 -3.13594 0.00943 0.00079 -3.13702 -0.00013 0.00003 0.00001 0.00003 0.00009 -0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00054 0.00019 0.00015 0.00014 0.00015 -0.00007 -0.00007 -0.00002 -0.00018 -0.00006 0.00003 -0.00005 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00007 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00011 -0.00007 0.00029 0.00033 -0.00008 -0.00038 -0.00006 -0.00002 0.00001 0.00000 0.00015 0.00009 -0.00043 0.00017 -0.00002 0.00002 -0.00011 0.00001 -0.00009 0.00005 -0.00004 0.00019 0.00008 0.00002 0.00008 -0.00004 -0.00005 -0.00009 0.00005 0.00001 0.00005 -0.00003 -0.00005 -0.00003 -0.00012 0.00006 0.00005 -0.00005 -0.00011 0.00016 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00000 0.00000 -0.00074 -0.00105 -0.00069 0.00109 0.00145 0.00130 0.00112 0.00147 0.00133 0.00130 0.00166 0.00151 0.00018 0.00019 0.00037 0.00020 0.00021 0.00039 0.00023 0.00024 0.00042 0.00309 0.00267 0.00042 0.00039 0.00043 0.00039 0.00058 0.00059 0.00055 0.00026 0.00027 0.00023 0.00013 0.00014 0.00009 0.00031 0.00031 0.00031 0.00033 0.00033 0.00033 0.00008 0.00008 0.00008 -0.00060 -0.00101 -0.00016 -0.00057 0.00063 0.00044 0.00022 0.00004 -0.00006 0.00007 0.00036 0.00049 -0.00006 -0.00011 0.00012 0.00007 0.00018 0.00021 0.00005 0.00009 -0.00012 -0.00015 -0.00007 -0.00010 -0.00026 -0.00004 -0.00001 0.00008 0.00009 0.00001 0.00002 0.00005 0.00007 0.00002 0.00000 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00002 0.00015 -0.00002 -0.00009 0.00003 -0.00013 0.00008 -0.00004 -0.00004 -0.00002 -0.00003 0.00007 -0.00002 0.00003 -0.00003 -0.00001 0.00003 0.00006 -0.00003 0.00002 -0.00006 0.00001 0.00005 -0.00001 -0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00001 0.00004 -0.00001 -0.00011 0.00005 0.00006 -0.00002 0.00004 -0.00002 -0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00050 -0.00046 -0.00053 0.00014 0.00009 0.00008 0.00020 0.00015 0.00014 0.00032 0.00027 0.00026 0.00022 0.00019 0.00016 0.00020 0.00018 0.00015 0.00012 0.00009 0.00006 0.00011 0.00044 -0.00003 -0.00006 0.00001 -0.00003 0.00003 0.00002 0.00004 0.00009 0.00008 0.00010 0.00012 0.00011 0.00013 0.00008 0.00008 0.00004 0.00007 0.00008 0.00004 0.00016 0.00016 0.00012 0.00020 0.00012 -0.00014 -0.00022 -0.00025 -0.00014 0.00006 0.00018 0.00017 -0.00008 0.00026 0.00000 -0.00001 0.00007 -0.00013 -0.00005 -0.00017 -0.00013 0.00008 0.00012 0.00009 0.00005 0.00000 -0.00004 -0.00079 0.00015 0.00015 0.00022 0.00024 -0.00006 -0.00006 0.00003 -0.00010 -0.00004 0.00002 -0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00009 0.00000 -0.00001 0.00005 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00017 -0.00004 0.00044 0.00031 -0.00017 -0.00035 -0.00019 0.00007 -0.00003 -0.00004 0.00013 0.00006 -0.00036 0.00015 0.00001 -0.00001 -0.00012 0.00004 -0.00004 0.00002 -0.00002 0.00013 0.00009 0.00006 0.00006 -0.00008 -0.00005 -0.00009 0.00006 0.00001 0.00001 -0.00004 -0.00001 -0.00005 -0.00022 0.00011 0.00011 -0.00007 -0.00006 0.00014 -0.00004 0.00006 -0.00001 0.00000 -0.00003 0.00003 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00004 -0.00124 -0.00151 -0.00122 0.00123 0.00153 0.00138 0.00132 0.00162 0.00147 0.00162 0.00193 0.00177 0.00040 0.00038 0.00053 0.00041 0.00039 0.00054 0.00035 0.00033 0.00049 0.00320 0.00311 0.00040 0.00033 0.00043 0.00036 0.00062 0.00062 0.00059 0.00036 0.00036 0.00032 0.00025 0.00025 0.00022 0.00039 0.00039 0.00035 0.00041 0.00041 0.00037 0.00024 0.00024 0.00020 -0.00039 -0.00089 -0.00030 -0.00079 0.00037 0.00031 0.00028 0.00021 0.00012 -0.00001 0.00061 0.00049 -0.00008 -0.00004 -0.00001 0.00003 0.00001 0.00008 0.00013 0.00020 -0.00003 -0.00011 -0.00007 -0.00014 3.40736 3.02940 3.54277 3.55649 2.64366 2.44483 2.44619 2.78730 2.91312 2.08991 2.08607 2.91671 2.08781 2.08706 2.08646 2.08528 2.08554 2.08632 2.08833 2.08577 2.68841 2.68404 2.65754 2.06790 2.65196 2.06651 2.67084 2.06589 2.67408 2.06542 2.02242 1.68518 1.76205 2.01978 1.99644 1.93971 2.18630 2.15985 2.06247 2.06086 1.94224 1.86242 1.86714 1.94064 1.95375 1.89361 1.95055 1.85264 1.87265 1.93844 1.96332 1.88090 1.91809 1.93905 1.93777 1.88795 1.89245 1.88708 1.91574 1.95658 1.93460 1.87832 1.88879 1.88767 2.15689 2.01715 2.10882 2.07909 2.09357 2.11044 2.09286 2.07348 2.11684 2.08718 2.11435 2.08162 2.07603 2.12308 2.08406 2.08247 2.07841 2.12229 -0.64268 -2.78548 1.52414 1.39137 -2.77188 -0.74775 -0.75341 1.36652 -2.89252 -3.06879 -0.94886 1.07528 -3.09982 -0.98399 1.02343 -0.91536 1.20047 -3.07529 1.41173 -2.75563 -0.74821 0.38761 -2.78114 -0.00487 3.14034 3.13803 0.00005 3.06307 -1.13129 0.96946 0.98941 3.07823 -1.10420 -1.13173 0.95709 3.05784 3.04816 -1.14860 0.96263 0.98283 3.06925 -1.10271 -1.12709 0.95934 3.07057 3.12733 -0.00040 0.01426 -3.11347 -3.12341 0.01685 -0.00817 3.13210 -0.00853 -3.14112 3.11906 -0.01353 -0.00357 -3.14016 3.13938 0.00279 -3.14107 -0.00319 -0.00831 3.12957 -3.13597 0.00932 0.00073 -3.13716 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000015 0.007424 0.002027 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.406750e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 2 3 7 8 11 6 6 16 9 17 18 10 19 20 21 22 23 24 25 26 12 13 14 27 15 28 16 29 16 30 1.8035 1.603 1.8747 1.8819 1.3988 1.2938 1.2945 1.475 1.5416 1.106 1.1039 1.5435 1.1048 1.1044 1.1041 1.1035 1.1036 1.104 1.1051 1.1037 1.4227 1.4204 1.4063 1.0943 1.4033 1.0936 1.4133 1.0932 1.4151 1.093 -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|-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 A50 A51 A52 2 2 2 3 3 7 1 4 4 5 1 1 1 9 9 17 1 1 1 10 10 19 7 7 7 21 21 22 8 8 8 24 24 25 2 2 12 11 11 14 11 11 15 12 12 16 13 13 16 6 6 14 1 1 1 1 1 1 2 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 3 7 8 7 8 8 11 5 16 16 9 17 18 17 18 18 10 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 14 15 15 115.8857 96.5561 100.9328 115.7073 114.3973 111.1573 125.2772 123.7465 118.1726 118.0809 111.2746 106.7055 106.9997 111.1815 111.941 108.4964 111.7652 106.1459 107.2968 111.0631 112.4915 107.7598 109.8934 111.0959 111.0226 108.1762 108.4323 108.1271 109.7601 112.1028 110.8438 107.6219 108.22 108.1582 123.5935 115.5679 120.8202 119.1271 119.9566 120.9111 119.9148 118.7984 121.2867 119.5865 121.1448 119.2667 118.9496 121.6447 119.4051 119.3179 119.0856 121.5962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 7 8 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 7 7 7 1 1 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 19 19 19 20 20 20 2 2 13 13 2 2 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 2 2 2 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 11 11 11 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 12 13 14 15 14 15 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 6 15 6 15 6 14 6 -36.7521 -159.5102 87.397 79.6491 -158.9052 -42.9216 -43.2427 78.2031 -165.8134 -175.9217 -54.4759 61.5076 -177.6294 -56.4002 58.6079 -52.4697 68.7595 -176.2324 80.8658 -157.9049 -42.8969 22.0254 -159.5254 -0.3018 179.9098 179.7708 -0.0176 175.4658 -64.8535 55.5123 56.6688 176.3495 -63.2847 -64.8579 54.8228 175.1886 174.6244 -65.8323 55.1344 56.2886 175.8319 -63.2014 -64.5909 54.9524 175.9191 179.2051 0.0276 0.8342 -178.3434 -178.9797 0.948 -0.484 179.4437 -0.4957 -179.9728 178.6737 -0.8033 -0.2004 -179.9156 179.8738 0.1585 -179.9705 -0.1876 -0.4836 179.2993 -179.6763 0.5403 0.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:9,10,7,8,14,15,12,13,16,11,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,16.4/rA:30P4OO1O1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8;s2;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.616605 0.000000 1.500992 2.634807 0.000000 7.136554 6.275794 7.110258 0.000000 7.527226 6.275811 7.775405 2.195242 0.000000 6.654796 5.571137 6.801166 1.254799 1.254668 0.000000 1.785330 2.653441 2.738781 8.782253 8.927245 8.180274 0.000000 1.780865 2.698147 2.771266 7.184217 7.777191 6.839402 2.833265 0.000000 2.746344 3.211726 3.200974 9.276327 9.257948 8.600734 1.514096 4.210997 0.000000 2.742542 4.047737 3.334673 8.440359 9.207071 8.213959 3.241508 1.514100 4.656353 0.000000 2.657798 1.361013 3.288754 4.941495 4.941513 4.210124 3.992275 3.346568 4.487321 4.809838 0.000000 3.014435 2.386693 3.201093 4.122144 4.721862 3.714678 4.688212 3.349806 5.315109 4.695017 1.394861 0.000000 3.923182 2.386674 4.598422 4.721897 4.122202 3.714674 4.980434 4.580652 5.279857 6.077102 1.394874 2.416061 0.000000 4.408987 3.658638 4.473113 2.727857 3.570040 2.438071 6.073709 4.585670 6.641402 5.895064 2.416116 1.395044 2.789936 0.000000 5.073721 3.658500 5.559358 3.570136 2.728019 2.438117 6.301896 5.548717 6.613126 7.045442 2.415993 2.789815 1.394939 2.416083 0.000000 5.269654 4.151082 5.508188 2.305980 2.305967 1.420055 6.764610 5.551108 7.200829 6.967986 2.790069 2.416340 2.416360 1.395041 1.395060 0.000000 2.385919 3.605822 3.044249 9.516910 9.826717 9.009353 1.094257 3.016349 2.124497 2.875024 4.891298 5.396198 5.976081 6.790096 7.259367 7.609093 0.000000 2.387823 2.794389 3.645981 8.972187 8.936924 8.281923 1.095132 2.997136 2.148582 3.516472 4.114321 4.984265 4.913852 6.322985 6.267499 6.870410 1.762727 0.000000 2.398736 3.022461 3.041201 6.343285 7.146289 6.130847 3.806818 1.092956 5.075018 2.129818 3.218143 2.813661 4.453702 3.867552 5.184173 4.943688 4.037248 4.009683 0.000000 2.378637 2.802828 3.664177 7.408600 7.764904 6.944334 3.020238 1.095522 4.440837 2.136424 3.462415 3.745159 4.469034 4.904210 5.476846 5.660326 3.320275 2.772148 1.756642 0.000000 3.716469 4.169093 4.222847 10.319174 10.210566 9.604204 2.158170 4.990750 1.094030 5.259294 5.471639 6.363566 6.167839 7.691415 7.530180 8.201509 2.458044 2.477747 5.941489 5.100155 0.000000 2.956839 2.840779 3.485455 8.761935 8.539201 7.987627 2.159844 4.531521 1.094286 5.271944 3.994336 5.001001 4.557486 6.235657 5.885827 6.610723 3.045948 2.511410 5.283272 4.659818 1.774954 0.000000 2.957008 3.650692 2.860462 9.326201 9.476974 8.748568 2.160309 4.531894 1.094234 4.849144 4.799872 5.417493 5.698431 6.715289 6.943838 7.384498 2.475309 3.063617 5.293286 4.991410 1.774764 1.767295 0.000000 3.708479 4.845736 4.304882 8.642285 9.505148 8.499216 4.256713 2.154924 5.710197 1.094517 5.446352 5.206632 6.658668 6.263708 7.514071 7.342621 3.882369 4.377025 2.413676 2.502852 6.273855 6.295321 5.940834 0.000000 3.017780 4.331993 3.751986 9.325667 9.930502 9.001954 2.862744 2.167515 4.274505 1.093120 5.314960 5.440043 6.512194 6.715894 7.610262 7.698580 2.260058 3.028458 3.049943 2.459453 4.675338 5.015030 4.571604 1.765880 0.000000 2.909941 4.397559 2.971055 8.517974 9.457964 8.394319 3.542019 2.160863 4.761871 1.094152 5.108683 4.812428 6.461735 5.989862 7.380493 7.178982 3.065205 4.097661 2.531739 3.054613 5.418139 5.446622 4.703069 1.774791 1.769863 0.000000 2.663098 2.675792 2.566174 4.738748 5.655883 4.558040 4.444659 2.846963 5.187845 3.983141 2.180835 1.083130 3.415449 2.121274 3.871877 3.377901 4.966173 4.896377 2.219431 3.519054 6.244490 5.090154 5.160043 4.499171 4.822021 3.933129 0.000000 4.250924 2.634458 5.084031 5.680427 4.777006 4.587264 4.936108 5.022104 5.081591 6.484825 2.157699 3.402744 1.086618 3.876543 2.151504 3.399068 5.995415 4.716216 5.097552 4.757810 5.838915 4.239376 5.641549 7.113297 6.755700 6.951256 4.323428 0.000000 4.993537 4.517937 4.842965 2.460101 3.945839 2.698645 6.740626 4.996593 7.366157 6.141420 3.387362 2.133563 3.876488 1.087031 3.414193 2.175850 7.342716 7.072146 4.126427 5.439712 8.435787 7.059958 7.335555 6.408131 7.065219 6.112980 2.400365 4.963096 0.000000 6.020310 4.517461 6.558790 3.946545 2.460938 2.699248 7.106257 6.516434 7.320765 8.025685 3.387030 3.876394 2.133085 3.414422 1.087069 2.176215 8.108015 6.982091 6.196590 6.343107 8.170850 6.499359 7.708801 8.482420 8.537514 8.409627 4.958736 2.443374 4.335871 0.000000 1.1610275 0.2109439 0.1933579 -14.21142 -10.00812 -9.97138 -9.94231 -9.94146 -9.93602 -9.93341 -9.92458 -9.92097 -9.91327 -9.90063 -6.45258 -4.67061 -4.66704 -4.66514 -1.14099 -1.04018 -0.97020 -0.91741 -0.83415 -0.76979 -0.75125 -0.72724 -0.72082 -0.67432 -0.62537 -0.60002 -0.58949 -0.57347 -0.54402 -0.49320 -0.48736 -0.48032 -0.47732 -0.44897 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4.812488 2.434304 3.975884 2.690641 6.915191 5.996332 7.029050 6.974413 3.441426 2.182460 3.927768 1.093219 3.448600 2.168732 7.694198 7.260582 5.284017 6.662768 8.104320 6.509876 6.856415 7.510361 7.812362 6.609879 2.533907 5.021083 0.000000 6.229171 4.568465 6.823580 3.974927 2.428504 2.689882 7.249644 6.575820 7.578704 8.051752 3.447088 3.941721 2.184804 3.449102 1.092975 2.171591 8.228538 6.926195 5.956415 6.535150 8.420660 6.795827 8.031075 8.427211 8.754241 8.294546 5.035778 2.544673 4.333710 0.000000 1.0207254 0.1943625 0.1874333 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 41418 LenC2= 7233 LenP2D= 23035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1084.59257492681 -1084.68317989935 -0.090604972545 -1082.20293486238 2.480245036970 -1084.96046726465 -2.757532402272 -1085.12821814802 -0.167750883366 -1085.15424272950 -0.026024581478 -1085.19452182447 -0.040279094975 -1085.21963069919 -0.025108874719 -1085.22358046889 -0.003949769702 -1085.22385397641 -0.000273507516 -1085.22387382309 -0.000019846680 -1085.22389253085 -0.000018707761 -1085.22391257222 -0.000020041365 -1085.22393042572 -0.000017853508 -1085.22393208033 -0.000001654601 -1085.22400049005 -0.000068409727 -1085.22400084576 -0.000000355707 -1085.22400001609 0.000000829670 -1085.22400098901 -0.000000972917 -1085.22400104444 -0.000000055433 -1085.22400104689 -0.000000002446 -1085.22400104723 -0.000000000347 -1085.22400104726 -0.000000000023 -1085.22400104724 0.000000000017 -1085.22400105 24 1.082503579943e+03 -5.039114552866e+03 1.626727924117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.71110752e+00 -2.25039774e-01 1.61194256e+00 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 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.055364299 0.015868559 0.040517848 -0.035321521 -0.058897020 0.031500852 -0.006780973 0.029907299 -0.102807603 -0.009002643 0.047096460 -0.021866370 -0.029111429 -0.039812927 0.019542110 0.000258250 -0.000059043 -0.000313993 0.021290205 -0.019550930 0.014115792 -0.009768519 0.023496508 0.028436750 -0.001682806 -0.008704697 -0.006823834 0.009339408 0.006214331 -0.002597237 -0.006726684 0.003266434 -0.002757509 -0.012801418 0.015078109 -0.005974930 -0.001370631 -0.010994857 0.005230500 0.007122043 0.012336994 -0.005711696 0.001477219 -0.015499809 0.007374323 0.019662099 -0.003051577 0.001212872 0.001806175 0.007900460 -0.000046568 -0.000508086 -0.000410155 0.007233816 -0.006846603 0.001445181 -0.001298660 -0.003129139 -0.003756293 0.005917854 0.004863831 -0.003558713 0.001087565 -0.004009279 -0.006008256 -0.000353067 0.000540716 0.001040249 -0.006256456 0.000009857 0.004751708 0.002815572 0.006985926 -0.001665375 0.002246943 0.001861865 0.003530612 -0.006109571 0.005943474 0.001032639 -0.004475482 0.003582475 -0.003457141 0.001262031 -0.006443358 0.001883084 -0.000941737 -0.006604754 0.000578168 -0.000160116 0.102807603 0.019078676 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1085.27159227308 -1085.27166102773 -0.000068754651 -1085.27165957080 0.000001456930 -1085.27166146258 -0.000001891779 -1085.27166142421 0.000000038367 -1085.27166146776 -0.000000043548 -1085.27166166167 -0.000000193912 -1085.27166166190 -0.000000000226 -1085.27166166196 -0.000000000066 -1085.27166166198 -0.000000000022 -1085.27166166 10 1.080733925273e+03 -4.950713923388e+03 1.584039306057e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.478522 -18.815565 -18.789804 -18.789724 -18.749469 -14.201452 -9.999125 -9.968525 -9.944792 -9.943570 -9.938135 -9.936857 -9.932080 -9.927350 -9.920796 -9.911948 -6.451865 -4.670253 -4.667175 -4.665562 -1.098260 -0.979228 -0.942552 -0.888771 -0.812185 -0.747385 -0.730017 -0.722263 -0.707427 -0.647910 -0.617383 -0.590826 -0.584586 -0.551471 -0.525849 -0.489098 -0.471766 -0.458992 -0.457092 -0.442123 -0.430875 -0.428229 -0.422425 -0.417222 -0.403377 -0.401138 -0.380526 -0.375422 -0.373430 -0.366976 -0.348291 -0.342332 -0.337395 -0.333789 -0.328274 -0.315311 -0.307887 -0.261223 -0.252756 -0.250250 -0.246664 -0.236548 -0.228643 -0.228094 -0.128409 -0.064096 -0.048582 -0.035675 -0.010814 0.028993 0.042542 0.061684 0.065797 0.072681 0.084644 0.094927 0.107287 0.113768 0.128211 0.129933 0.137827 0.138988 0.147652 0.150418 0.154773 0.159294 0.165037 0.166053 0.171711 0.175148 0.186147 0.195150 0.208054 0.215752 0.223653 0.231799 0.245522 0.250735 0.258764 0.264379 0.267328 0.273322 0.291346 0.295597 0.308559 0.318487 0.321029 0.326911 0.330871 0.336155 0.346940 0.364516 0.371763 0.383563 0.383958 0.394550 0.397116 0.408176 0.418404 0.446510 0.451997 0.461467 0.477962 0.493694 0.530069 0.534172 0.541357 0.552506 0.582337 0.595534 0.601416 0.619051 0.633218 0.644765 0.658419 0.681600 0.688860 0.697326 0.724780 0.736281 0.758297 0.771650 0.807426 0.824158 0.827401 0.867837 0.877416 0.890208 0.892040 0.899135 0.918148 0.937239 0.947691 0.987810 0.999390 1.024555 1.028207 1.047533 1.054172 1.071637 1.075241 1.084796 1.096803 1.113460 1.143144 1.186319 1.252260 1.261405 1.280113 1.334039 1.369875 1.437762 1.529822 1.547649 1.738546 1.752082 4.758513 4.772722 4.795340 6.314460 22.234030 22.499526 22.507945 22.513050 22.550394 22.594665 22.607021 22.616196 22.682333 22.746429 31.353366 41.454912 41.485471 41.541691 41.563880 166.695655 106.132198 29.116657 29.116856 29.117093 29.119457 22.046929 15.957794 15.954711 15.955873 15.955886 15.954661 15.954494 15.954477 15.954148 15.957611 15.957508 15.603242 14.667332 14.667632 14.672839 2.491036 2.560749 2.816285 2.727901 1.630592 1.642024 1.801330 1.403916 1.637843 1.911952 1.831081 1.363051 1.511735 1.924188 1.475244 2.154461 1.843740 1.694316 1.681867 1.099976 1.139174 1.115718 2.229748 1.325521 1.278931 1.411252 1.437923 1.695416 1.363358 1.218212 1.217836 1.410286 1.263217 1.270633 1.529005 1.742920 2.014287 1.955060 1.667692 2.283656 2.340035 2.036463 2.400848 1.999084 2.487264 1.443023 2.662969 2.131400 2.202512 1.770042 1.794897 1.293881 2.521117 1.108169 1.905218 1.730831 1.564639 1.328300 1.047655 1.641313 1.512540 1.404457 1.468207 1.479867 1.104997 1.307228 1.154809 1.713421 1.827644 1.495521 1.669545 1.323524 1.662555 1.379574 1.696149 1.492438 1.407912 1.846541 1.447735 1.667489 1.337555 1.587177 1.659625 1.886896 1.564236 1.527789 1.602452 1.561445 1.450194 1.741593 1.658999 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0.253870 0.264132 0.278517 0.250795 0.226864 0.242408 0.253079 0.235874 0.216832 0.258924 0.318185 0.260747 0.286655 0.287617 0.00000 3.37356744e+00 -3.03004910e-01 1.54293738e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.5748 -0.7702 3.9218 9.4604 -117.0791 -98.4912 -103.2891 0.2609 6.2966 4.2748 -10.7926 7.7952 2.9974 0.2609 6.2966 4.2748 169.4809 -7.3553 9.5328 -22.4955 -21.4090 39.6112 -38.8694 -10.8039 9.1350 13.8221 -6699.6084 -908.3330 -634.2305 -126.3789 -81.6861 -100.8379 -24.1543 -74.1604 -39.3906 -1117.0581 -1156.7701 -245.0246 76.4760 -21.8640 -35.0418 0 -1085.2716617 6.627E-9 3.345E-5 -8.0240444,5.795559,2.2284854,0.1940042,4.6813528,3.1781813 C01 [X(C10H14N1O4P1)] 3.3735674 -0.3030049 1.5429374 @ -0.000127963 -0.000103310 0.000063404 0.000189143 0.000019875 -0.000058506 -0.000001612 0.000031359 -0.000019537 0.000016243 -0.000016359 0.000016597 0.000021577 0.000006576 -0.000017708 -0.000038860 0.000004709 -0.000014554 0.000029151 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AuxInfo=1/0/N:9,10,7,8,14,15,12,13,16,11,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,16.4/rA:30P4OO1O1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8;s2;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000165619 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H14NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 229.08506099999988 0 1 AuxInfo=1/0/N:9,10,7,8,14,15,12,13,16,11,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,16.4/rA:30P4OO1O1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8;s2;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30996.inp" -scrdir="/scratch/" chk=000165619-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 000165619 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000288 0.000070 0.095135 0.031277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.503186e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1200.6690439600 196 452 196 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:9,10,7,8,14,15,12,13,16,11,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,16.4/rA:30P4OO1O1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8;s2;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.803518 0.000000 1.603010 2.889058 0.000000 7.440262 6.399435 7.160500 0.000000 7.796294 6.361356 7.971769 2.282625 0.000000 6.934116 5.667532 6.924586 1.293783 1.294501 0.000000 1.874675 2.745751 2.948073 8.946699 9.080784 8.333156 0.000000 1.881898 2.842821 2.933146 7.918144 8.156273 7.380001 3.098811 0.000000 2.826338 3.364275 3.304523 9.066498 9.290987 8.515744 1.541610 4.457122 0.000000 2.842191 4.252295 3.368704 9.024820 9.485306 8.629136 3.757389 1.543490 5.084367 0.000000 2.850170 1.398841 3.421854 5.013998 5.012689 4.271617 4.091493 3.652048 4.508938 5.061616 0.000000 3.279409 2.486551 3.162723 4.185301 4.812882 3.781987 4.801928 4.132692 5.059343 5.300218 1.422663 0.000000 4.082592 2.385210 4.831080 4.804411 4.176513 3.773414 5.076131 4.605603 5.494829 6.107844 1.420377 2.472256 0.000000 4.673347 3.745730 4.459544 2.779369 3.653230 2.492902 6.191721 5.341421 6.381461 6.487865 2.439129 1.406309 2.834974 0.000000 5.269718 3.682527 5.764381 3.652961 2.773808 2.491424 6.406566 5.719216 6.729973 7.165948 2.444370 2.849154 1.403334 2.468954 0.000000 5.492038 4.192904 5.595644 2.377243 2.376711 1.474960 6.864125 6.012793 7.096484 7.313797 2.796663 2.436793 2.427809 1.413348 1.415083 0.000000 2.435055 3.691429 3.304959 9.810135 10.032153 9.248919 1.105954 3.207674 2.198128 3.406246 5.021149 5.631203 6.047627 7.035856 7.373191 7.783693 0.000000 2.437836 2.707499 3.811176 9.097802 8.955230 8.345858 1.103888 3.271399 2.206097 4.149652 4.098771 5.084992 4.812074 6.416404 6.202950 6.875817 1.793410 0.000000 2.432809 2.930687 3.203853 7.082550 7.358741 6.577953 3.979157 1.104828 5.208890 2.197443 3.308715 3.629811 4.177636 4.661100 5.105006 5.291659 4.236303 4.113972 0.000000 2.448925 2.969289 3.816550 8.404660 8.351082 7.719743 3.130745 1.104432 4.605957 2.215032 3.912956 4.705011 4.599435 5.883285 5.803722 6.339950 3.259266 2.931096 1.784603 0.000000 3.806931 4.310676 4.341234 10.095245 10.224520 9.505414 2.180360 5.268423 1.104107 5.784777 5.501008 6.133108 6.373672 7.439275 7.636344 8.090893 2.516513 2.578929 6.111796 5.278114 0.000000 3.072826 3.006349 3.569163 8.391496 8.503561 7.788603 2.195177 4.800646 1.103479 5.682450 3.972719 4.588127 4.820152 5.811059 5.993777 6.405050 3.116166 2.534192 5.383089 4.911894 1.787967 0.000000 2.987884 3.835665 2.898429 9.032689 9.523169 8.632494 2.194360 4.699222 1.103621 5.118277 4.818399 5.062735 5.968528 6.362543 7.102027 7.257154 2.575203 3.119987 5.400495 5.078885 1.790973 1.787019 0.000000 3.819160 5.019651 4.376293 9.418529 9.819608 9.019339 4.740235 2.180245 6.131002 1.104030 5.716254 5.965735 6.625467 7.037311 7.608770 7.774556 4.368847 4.985439 2.511409 2.585153 6.799002 6.701155 6.213240 0.000000 3.114154 4.646979 3.722409 9.917407 10.322533 9.482764 3.448791 2.210702 4.776577 1.105094 5.665140 6.016649 6.714955 7.291115 7.879408 8.114627 2.807580 3.860761 3.125618 2.561759 5.301011 5.536849 4.842017 1.782926 0.000000 2.999271 4.545871 2.955685 8.778257 9.501548 8.535142 4.133951 2.193851 5.239002 1.103745 5.197708 5.142081 6.382939 6.282165 7.335120 7.274329 3.806471 4.744534 2.571439 3.125487 6.016016 5.839636 5.042407 1.788616 1.788780 0.000000 2.907541 2.751644 2.311539 4.854588 5.788693 4.671086 4.503533 3.922375 4.701395 4.846912 2.185454 1.094292 3.459997 2.180890 3.943153 3.436324 5.209931 5.012666 3.547900 4.688824 5.803147 4.404940 4.493588 5.604012 5.526410 4.504124 0.000000 4.322762 2.568950 5.353125 5.785444 4.854931 4.669322 4.986085 4.734407 5.482503 6.276709 2.170214 3.451649 1.093553 3.928115 2.181543 3.431675 5.954948 4.493196 4.460247 4.472679 6.231025 4.812906 6.135332 6.758427 6.771455 6.719798 4.346738 0.000000 5.330675 4.658909 4.812488 2.434303 3.975884 2.690641 6.915191 5.996331 7.029050 6.974412 3.441426 2.182460 3.927768 1.093219 3.448600 2.168733 7.694198 7.260582 5.284016 6.662768 8.104320 6.509876 6.856414 7.510360 7.812362 6.609879 2.533907 5.021083 0.000000 6.229171 4.568466 6.823581 3.974927 2.428503 2.689882 7.249644 6.575820 7.578704 8.051752 3.447089 3.941721 2.184804 3.449102 1.092976 2.171591 8.228537 6.926195 5.956415 6.535149 8.420660 6.795826 8.031075 8.427211 8.754240 8.294546 5.035779 2.544673 4.333710 0.000000 C10H14NO4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 229.08506099999988 AuxInfo=1/0/N:9,10,7,8,14,15,12,13,16,11,6,4,5,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,16.4/rA:30P4OO1O1O1NCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;s4s5;s1;s1;s7;s8;s2;s11;s11;s12;s13;s6s14s15;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0207254 0.1943625 0.1874333 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= 8256 NPrTT= 41418 LenC2= 7233 LenP2D= 23035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 5.54D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 189 189 189 189 189 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1084.62812163426 -1084.68520144391 -0.057079809650 -1077.54513402238 7.140067421525 -1084.74415044921 -7.199016426821 -1084.66345389759 0.080696551613 -1085.22447671854 -0.561022820945 -1085.26100530491 -0.036528586375 -1085.26850367470 -0.007498369785 -1085.26879284104 -0.000289166344 -1085.27078829761 -0.001995456569 -1085.27081450758 -0.000026209967 -1085.27130055850 -0.000486050926 -1085.27156676879 -0.000266210287 -1085.27159120679 -0.000024437998 -1085.27162157317 -0.000030366380 -1085.27162096139 0.000000611775 -1085.27162187371 -0.000000912321 -1085.27162180256 0.000000071153 -1085.27162212013 -0.000000317570 -1085.27162222096 -0.000000100828 -1085.27162222259 -0.000000001633 -1085.27162222275 -0.000000000160 -1085.27162222276 -0.000000000009 -1085.27162222278 -0.000000000020 -1085.27162222 24 1.080734250120e+03 -4.950714469980e+03 1.584039553678e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202001. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.08D-15 1.08D-09 XBig12= 6.37D+02 1.72D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.08D-15 1.08D-09 XBig12= 2.00D+02 2.89D+00. 90 vectors produced by pass 2 Test12= 9.08D-15 1.08D-09 XBig12= 1.16D+00 9.90D-02. 90 vectors produced by pass 3 Test12= 9.08D-15 1.08D-09 XBig12= 7.71D-04 3.52D-03. 66 vectors produced by pass 4 Test12= 9.08D-15 1.08D-09 XBig12= 1.44D-07 4.71D-05. 12 vectors produced by pass 5 Test12= 9.08D-15 1.08D-09 XBig12= 1.46D-11 5.62D-07. 2 vectors produced by pass 6 Test12= 9.08D-15 1.08D-09 XBig12= 3.38D-15 7.31D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 440 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.409 6.308 118.679 1.561 17.575 134.851 431.427 22.376 208.888 0.512 94.213 336.101 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.300S 2017-09-10T22:15:27.000+02:00 -76.47852 -18.81555 -18.78980 -18.78972 -18.74948 -14.20145 -9.99912 -9.96852 -9.94482 -9.94355 -9.93813 -9.93685 -9.93207 -9.92734 -9.92080 -9.91193 -6.45186 -4.67025 -4.66718 -4.66556 -1.09826 -0.97922 -0.94255 -0.88878 -0.81218 -0.74739 -0.73002 -0.72226 -0.70743 -0.64791 -0.61738 -0.59083 -0.58459 -0.55147 -0.52584 -0.48910 -0.47177 -0.45899 -0.45709 -0.44212 -0.43087 -0.42822 -0.42242 -0.41722 -0.40338 -0.40114 -0.38052 -0.37542 -0.37342 -0.36698 -0.34829 -0.34233 -0.33739 -0.33379 -0.32827 -0.31531 -0.30788 -0.26122 -0.25276 -0.25025 -0.24666 -0.23655 -0.22864 -0.22809 -0.12841 -0.06409 -0.04858 -0.03567 -0.01084 0.02902 0.04259 0.06170 0.06582 0.07268 0.08465 0.09493 0.10730 0.11377 0.12821 0.12994 0.13783 0.13899 0.14766 0.15043 0.15477 0.15931 0.16504 0.16606 0.17172 0.17515 0.18616 0.19515 0.20806 0.21576 0.22366 0.23183 0.24553 0.25078 0.25877 0.26439 0.26743 0.27334 0.29137 0.29561 0.30855 0.31847 0.32103 0.32693 0.33087 0.33616 0.34694 0.36465 0.37183 0.38357 0.38393 0.39457 0.39718 0.40820 0.41841 0.44650 0.45199 0.46148 0.47796 0.49372 0.53005 0.53419 0.54136 0.55250 0.58235 0.59553 0.60140 0.61908 0.63310 0.64476 0.65844 0.68160 0.68887 0.69733 0.72479 0.73629 0.75830 0.77163 0.80748 0.82415 0.82742 0.86785 0.87742 0.89022 0.89206 0.89914 0.91816 0.93726 0.94770 0.98781 0.99938 1.02454 1.02817 1.04754 1.05418 1.07164 1.07524 1.08481 1.09682 1.11346 1.14315 1.18634 1.25228 1.26142 1.28013 1.33406 1.36987 1.43777 1.52982 1.54764 1.73856 1.75206 4.75850 4.77273 4.79530 6.31446 22.23404 22.49953 22.50795 22.51305 22.55040 22.59467 22.60701 22.61621 22.68234 22.74644 31.35337 41.45492 41.48547 41.54170 41.56388 166.69565 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 P O O O O N C C C C C C C C C C H H H H H H H H H H H H H H 1.134826 -0.534047 -0.643896 -0.217055 -0.220436 0.020646 -0.645552 -0.643143 -0.636239 -0.640052 0.362489 -0.321248 -0.353282 -0.342203 -0.333435 0.378339 0.253821 0.264087 0.278579 0.250846 0.226837 0.242369 0.253039 0.235855 0.216819 0.258908 0.318140 0.260726 0.286655 0.287608 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 P O O O O N C C C C C C C C C C 1.134826 -0.534047 -0.643896 -0.217055 -0.220436 0.020646 -0.127643 -0.113718 0.086005 0.071529 0.362489 -0.003108 -0.092556 -0.055547 -0.045827 0.378339 0.00000 -3.40917667e+00 -2.10598694e-01 -1.47832251e+00 2.42409104e+02 6.30822815e+00 1.18678884e+02 1.56059822e+00 1.75753456e+01 1.34851120e+02 -9.4500 -2.3923 -0.0013 0.0016 0.0024 6.3010 14.2222 29.6998 45.4569 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2790 29.1051 45.3854 51.0119 72.4396 88.8067 99.7260 126.2489 158.0646 167.6594 192.2604 200.9710 232.7704 250.6910 267.7524 282.8398 312.4606 352.6895 413.7188 416.8475 449.1271 492.5987 504.0524 548.9202 598.6646 624.5671 659.5335 667.5946 679.4953 734.9727 760.9608 764.2479 775.5642 834.2320 838.0625 871.8004 968.4235 982.9853 985.1111 996.4181 998.1348 1004.9682 1025.2749 1037.5698 1051.8421 1074.5416 1094.7225 1108.1115 1170.0653 1218.6412 1225.6264 1236.2628 1245.3160 1269.0384 1269.7906 1293.9981 1353.1804 1393.3951 1400.6888 1400.9786 1423.6465 1428.2536 1431.7695 1473.3269 1474.9925 1478.3076 1482.3356 1484.9769 1585.8053 1603.4579 2991.8109 2998.0768 3012.9643 3017.9086 3075.9212 3080.7879 3091.1020 3096.0604 3102.6041 3107.9096 3155.6811 3166.9827 3182.7110 3188.4464 4.7172 4.6915 2.5989 2.5890 7.0380 5.9188 4.4838 2.3920 3.5706 1.6953 9.1397 1.5474 1.9365 3.3510 2.8685 4.5421 6.7816 5.5535 4.6601 3.0562 6.8130 3.5252 6.7371 6.4617 4.1431 7.4346 8.7464 4.8818 3.8676 4.9101 1.3455 1.3161 6.6541 5.5271 1.3487 1.5534 2.2742 1.3295 1.4480 1.5474 2.2646 1.7914 1.5892 2.5012 1.9783 2.0145 3.1677 1.2712 1.4317 3.3958 6.0740 1.2335 1.2186 1.3454 1.3333 1.2892 7.6964 9.2815 1.1805 1.1830 1.0819 1.0981 3.8725 1.0668 2.1784 1.0541 1.0470 1.0468 7.9623 6.3825 1.0358 1.0353 1.0590 1.0589 1.1017 1.1021 1.1010 1.1003 1.1018 1.1018 1.0924 1.0890 1.0950 1.0971 0.0005 0.0023 0.0032 0.0040 0.0218 0.0275 0.0263 0.0225 0.0526 0.0281 0.1990 0.0368 0.0618 0.1241 0.1212 0.2141 0.3901 0.4070 0.4700 0.3129 0.8097 0.5040 1.0085 1.1471 0.8749 1.7087 2.2416 1.2819 1.0521 1.5627 0.4591 0.4529 2.3582 2.2663 0.5581 0.6956 1.2566 0.7569 0.8279 0.9052 1.3293 1.0659 0.9843 1.5864 1.2895 1.3705 2.2367 0.9197 1.1548 2.9713 5.3757 1.1108 1.1135 1.2766 1.2666 1.2719 8.3032 10.6174 1.3646 1.3681 1.2920 1.3198 4.6772 1.3644 2.7923 1.3573 1.3555 1.3601 11.7975 9.6684 5.4624 5.4827 5.6641 5.6825 6.1411 6.1632 6.1979 6.2139 6.2491 6.2704 6.4092 6.4354 6.5352 6.5715 0.7170 0.4980 0.2021 0.8799 0.0094 2.0711 2.1622 1.0216 5.1641 0.8251 4.7923 13.2833 4.7588 11.5887 8.0392 3.6601 2.8210 14.7307 12.1361 0.0784 43.4098 25.9792 9.1337 10.2914 16.5264 23.9449 133.6838 15.5316 50.6663 5.2964 27.8728 48.4561 31.9629 190.7781 17.9752 80.5202 39.5449 1.1555 7.7036 0.1647 4.9475 18.9992 14.8372 17.6712 59.0836 21.7684 22.6794 27.1309 266.6428 509.5939 194.9168 0.3253 5.4574 0.1837 2.1293 0.2560 84.4044 37.9112 16.1580 13.1339 10.0156 12.7998 16.7123 9.6980 119.4555 28.0306 11.8357 13.6347 34.1873 247.0683 27.5480 23.6376 9.9918 7.0520 4.5323 0.9661 17.2632 20.4651 19.2223 20.9779 4.9714 1.6948 0.6138 3.0720 15 8 8 8 8 7 6 6 6 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