Gaussian 09 GINC-KIMIK2121 CBGUSER 000154876 EM64L-G09RevD.01 1-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 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26587.inp" -scrdir="/scratch/" chk=000154876.chk nprocshared=8 mem=21GB #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 000154876 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 14 14 14 15 15 15 11 14 11 4 13 5 6 7 9 8 11 10 16 10 17 12 18 19 13 20 23 15 21 22 24 25 26 1.3665 1.4316 1.2355 1.3466 1.3527 1.4106 1.3922 1.4052 1.4014 1.3971 1.4591 1.3919 1.0877 1.3893 1.0869 1.3875 1.0875 1.0857 1.3801 1.0836 1.0851 1.49 1.0957 1.0958 1.0938 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 3 3 5 4 4 7 4 4 8 5 5 10 6 6 10 5 5 12 7 7 8 1 1 2 9 9 13 3 3 12 1 1 1 15 15 21 14 14 14 24 24 25 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 5 6 6 7 9 9 8 11 11 10 16 16 10 17 17 12 18 18 8 19 19 2 6 6 13 20 20 12 23 23 15 21 22 21 22 22 24 25 26 25 26 26 116.6856 118.2134 121.8457 120.0915 118.0628 120.3295 118.0895 121.5811 121.619 120.6029 117.778 120.3978 120.6151 118.9871 120.0093 121.9763 118.0067 120.1944 120.72 119.0856 119.5817 120.1577 120.2602 124.3499 111.3931 124.257 117.5359 121.1752 121.2888 124.121 115.0497 120.8293 109.5124 109.1445 109.1514 110.0004 110.0059 109.0052 111.238 110.8801 110.8724 108.5477 108.5594 106.5877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 11 11 11 13 13 4 4 3 3 6 6 3 3 5 5 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 16 16 6 6 17 17 5 5 18 18 9 9 20 20 1 1 1 21 21 21 22 22 22 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 14 14 14 4 4 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 2 6 15 21 22 5 6 12 23 7 9 7 9 8 11 8 11 10 16 10 16 12 18 12 18 10 17 10 17 1 2 1 2 8 19 8 19 7 19 7 19 13 20 13 20 3 23 3 23 24 25 26 24 25 26 24 25 26 0.0003 -179.944 179.9978 -59.5295 59.5141 -0.0002 179.9868 0.0005 -179.996 179.9897 0.0025 0.0024 -179.9848 -179.9992 0.0689 -0.0117 -179.9436 0.0053 -179.9364 179.992 0.0503 -0.0052 179.997 -179.9922 0.01 0.0134 178.9858 179.9471 -1.0804 149.8826 -30.0618 -30.0519 150.0038 -0.0038 -179.768 179.9389 0.1746 -0.0054 179.7586 -179.0181 0.7459 0.0055 -179.9922 -179.9967 0.0056 -0.0032 179.9932 179.9945 -0.0091 179.9817 -59.1203 59.0741 60.0316 -179.0704 -60.876 -60.0563 60.8417 179.0361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5790 LenP2D= 19746. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.27D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00896 0.01273 0.01727 0.01923 0.02043 0.02066 0.02113 0.02135 0.02150 0.02171 0.02173 0.02205 0.02214 0.02259 0.02297 0.02338 0.02487 0.05580 0.05619 0.05808 0.05902 0.06022 0.11167 0.13579 0.14692 0.15810 0.15989 0.16000 0.16000 0.16001 0.16013 0.16028 0.16191 0.21839 0.22021 0.22132 0.22657 0.23366 0.23775 0.24649 0.24883 0.24993 0.25687 0.27468 0.32704 0.33831 0.34158 0.34199 0.34220 0.34419 0.34533 0.35089 0.35101 0.35173 0.35333 0.35422 0.35601 0.37934 0.39545 0.43078 0.43806 0.44471 0.45304 0.45960 0.46209 0.47805 0.48147 0.49945 0.53539 0.55161 0.87761 RFO step: Lambda=-4.18203227D-08. 1 2 0.00028996 0.00000006 0.00000010 0.00000009 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 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 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 2.66054 2.82440 2.36116 2.62392 2.54294 2.74310 2.72683 2.70492 2.70916 2.65203 2.83316 2.63721 2.07276 2.69627 2.06727 2.63545 2.07178 2.06909 2.70801 2.06797 2.07275 2.88243 2.08937 2.08808 2.08893 2.08507 2.08572 2.01251 2.05786 2.12923 2.08185 2.07149 2.09267 2.05553 2.13492 2.08766 2.11561 2.07883 2.09840 2.07895 2.10580 2.11687 2.07369 2.09256 2.08683 2.08230 2.11403 2.09820 2.10089 2.08408 2.14088 1.92306 2.21820 2.07001 2.12204 2.09102 2.16590 2.02291 2.09437 1.86343 1.89262 1.88939 1.96605 1.96560 1.88420 1.91647 1.93488 1.93815 1.89160 1.89018 1.89131 -0.00048 3.09505 3.11135 -1.04908 0.99093 -0.03801 -3.14111 0.00105 3.13693 -3.08350 0.04604 0.01982 -3.13382 3.05599 -0.13620 -0.04839 3.04260 0.01451 -3.13590 -3.11447 0.01831 -0.01682 3.13232 3.11241 -0.02164 0.04373 -3.11060 -3.04834 0.08052 2.47101 -0.71920 -0.72093 2.37204 -0.02047 3.12779 3.13008 -0.00485 -0.00895 3.12604 -3.13768 -0.00268 -0.01727 3.14003 3.11663 -0.00925 0.02690 -3.10875 -3.13011 0.01742 -3.13814 -1.04847 1.05508 1.06944 -3.12408 -1.02053 -1.06675 1.02292 3.12647 -0.00004 -0.00003 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00004 0.00004 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00009 0.00010 0.00002 0.00002 0.00015 0.00008 0.00003 0.00001 -0.00003 0.00013 -0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00004 0.00002 0.00001 0.00009 0.00003 0.00003 0.00002 0.00001 0.00001 0.00014 -0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00006 0.00008 0.00000 -0.00004 0.00004 0.00001 -0.00007 0.00005 0.00003 -0.00006 0.00003 0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00005 0.00005 0.00001 0.00003 -0.00015 -0.00007 -0.00001 -0.00003 0.00002 0.00001 0.00008 0.00001 0.00006 0.00005 0.00010 -0.00002 0.00017 0.00001 0.00006 -0.00001 -0.00027 -0.00026 -0.00011 -0.00011 0.00030 0.00033 0.00014 0.00018 0.00001 0.00000 0.00000 -0.00001 0.00013 0.00014 0.00013 0.00014 -0.00008 0.00005 -0.00010 0.00002 0.00006 0.00011 0.00010 0.00014 0.00006 0.00014 0.00007 0.00015 -0.00003 -0.00011 -0.00016 -0.00024 0.00008 0.00010 0.00007 0.00009 -0.00018 -0.00011 -0.00021 -0.00014 -0.00007 -0.00009 -0.00001 -0.00015 -0.00018 -0.00010 0.00003 0.00000 0.00008 -0.00008 -0.00004 -0.00005 -0.00008 -0.00004 -0.00008 -0.00002 -0.00002 -0.00001 -0.00004 -0.00007 -0.00004 0.00001 0.00000 -0.00001 -0.00004 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 -0.00004 0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00003 -0.00013 0.00010 0.00002 -0.00011 0.00009 -0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00004 -0.00002 0.00009 -0.00007 0.00000 0.00005 -0.00005 -0.00001 0.00009 -0.00008 0.00001 0.00007 -0.00008 0.00004 0.00002 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00007 -0.00008 0.00002 0.00000 0.00013 0.00000 -0.00006 0.00016 0.00018 0.00017 0.00009 -0.00002 0.00016 -0.00033 -0.00007 -0.00017 0.00004 -0.00006 -0.00002 -0.00010 -0.00013 -0.00021 0.00007 0.00008 0.00018 0.00018 0.00001 0.00015 -0.00009 0.00005 0.00011 0.00016 0.00020 0.00025 -0.00030 -0.00036 -0.00037 -0.00043 -0.00009 -0.00001 -0.00010 -0.00002 0.00000 -0.00008 -0.00005 -0.00013 0.00022 0.00027 0.00007 0.00012 -0.00032 0.00018 -0.00037 0.00013 -0.00017 -0.00019 -0.00012 -0.00021 -0.00023 -0.00017 -0.00016 -0.00018 -0.00012 -0.00017 -0.00013 0.00005 -0.00006 -0.00002 0.00007 0.00006 0.00001 0.00000 -0.00007 0.00005 -0.00007 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00003 0.00001 0.00000 0.00008 0.00002 0.00003 0.00003 -0.00004 -0.00003 0.00016 -0.00002 0.00007 -0.00001 -0.00005 -0.00001 -0.00007 0.00008 0.00003 -0.00017 0.00015 0.00004 -0.00017 0.00014 0.00001 -0.00007 0.00006 0.00003 -0.00008 0.00004 -0.00001 0.00013 -0.00011 0.00002 0.00004 -0.00006 0.00001 0.00004 -0.00005 0.00000 0.00008 -0.00008 0.00006 0.00007 0.00005 0.00000 -0.00001 -0.00017 -0.00006 -0.00008 -0.00010 0.00004 0.00001 0.00021 0.00001 0.00000 0.00021 0.00028 0.00015 0.00026 -0.00001 0.00021 -0.00034 -0.00034 -0.00043 -0.00007 -0.00016 0.00028 0.00023 0.00001 -0.00003 0.00008 0.00007 0.00018 0.00017 0.00014 0.00029 0.00004 0.00020 0.00004 0.00022 0.00009 0.00027 -0.00023 -0.00024 -0.00028 -0.00029 -0.00003 0.00013 -0.00002 0.00014 -0.00003 -0.00019 -0.00021 -0.00037 0.00030 0.00038 0.00014 0.00022 -0.00050 0.00007 -0.00057 -0.00001 -0.00024 -0.00028 -0.00014 -0.00036 -0.00041 -0.00026 -0.00014 -0.00018 -0.00004 2.66037 2.82427 2.36121 2.62386 2.54292 2.74317 2.72689 2.70493 2.70916 2.65196 2.83322 2.63715 2.07278 2.69630 2.06729 2.63541 2.07180 2.06909 2.70804 2.06798 2.07276 2.88251 2.08940 2.08811 2.08896 2.08502 2.08569 2.01267 2.05784 2.12930 2.08183 2.07144 2.09266 2.05546 2.13500 2.08769 2.11543 2.07897 2.09844 2.07878 2.10594 2.11688 2.07362 2.09262 2.08686 2.08223 2.11407 2.09819 2.10101 2.08396 2.14090 1.92310 2.21814 2.07002 2.12208 2.09097 2.16589 2.02298 2.09429 1.86349 1.89269 1.88945 1.96606 1.96560 1.88404 1.91641 1.93481 1.93804 1.89163 1.89018 1.89152 -0.00047 3.09504 3.11156 -1.04879 0.99108 -0.03775 -3.14112 0.00126 3.13659 -3.08384 0.04560 0.01975 -3.13399 3.05627 -0.13597 -0.04838 3.04257 0.01458 -3.13582 -3.11429 0.01849 -0.01669 3.13261 3.11245 -0.02144 0.04376 -3.11038 -3.04825 0.08079 2.47078 -0.71945 -0.72121 2.37175 -0.02049 3.12792 3.13005 -0.00472 -0.00898 3.12586 -3.13789 -0.00305 -0.01697 3.14040 3.11677 -0.00904 0.02640 -3.10868 -3.13068 0.01742 -3.13838 -1.04875 1.05494 1.06908 -3.12448 -1.02079 -1.06689 1.02274 3.12643 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000012 0.001386 0.000290 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.460635e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 13 14 14 14 15 15 15 11 14 11 4 13 5 6 7 9 8 11 10 16 10 17 12 18 19 13 20 23 15 21 22 24 25 26 1.4079 1.4946 1.2495 1.3885 1.3457 1.4516 1.443 1.4314 1.4336 1.4034 1.4992 1.3956 1.0969 1.4268 1.094 1.3946 1.0963 1.0949 1.433 1.0943 1.0969 1.5253 1.1056 1.105 1.1054 1.1034 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 3 3 5 4 4 7 4 4 8 5 5 10 6 6 10 5 5 12 7 7 8 1 1 2 9 9 13 3 3 12 1 1 1 15 15 21 14 14 14 24 24 25 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 13 5 6 6 7 9 9 8 11 11 10 16 16 10 17 17 12 18 18 8 19 19 2 6 6 13 20 20 12 23 23 15 21 22 21 22 22 24 25 26 25 26 26 115.3085 117.9068 121.9959 119.2809 118.6874 119.9013 117.7732 122.3217 119.6143 121.2153 119.108 120.2297 119.1149 120.6534 121.2875 118.8136 119.8948 119.5667 119.3072 121.1247 120.2181 120.372 119.4088 122.6631 110.1831 127.0935 118.603 121.5841 119.8068 124.0966 115.9041 119.9985 106.7667 108.4394 108.2543 112.6465 112.6208 107.9569 109.8057 110.8607 111.0475 108.3805 108.2993 108.3642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 11 11 11 13 13 4 4 3 3 6 6 3 3 5 5 4 4 9 9 4 4 7 7 4 4 11 11 4 4 8 8 5 5 16 16 6 6 17 17 5 5 18 18 9 9 20 20 1 1 1 21 21 21 22 22 1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 11 11 14 14 14 4 4 13 13 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 2 6 15 21 22 5 6 12 23 7 9 7 9 8 11 8 11 10 16 10 16 12 18 12 18 10 17 10 17 1 2 1 2 8 19 8 19 7 19 7 19 13 20 13 20 3 23 3 23 24 25 26 24 25 26 24 25 -0.0276 177.3331 178.2672 -60.1078 56.7759 -2.1777 -179.9725 0.0602 179.7327 -176.6718 2.6378 1.1357 -179.5548 175.0955 -7.8035 -2.7727 174.3283 0.8311 -179.6738 -178.4459 1.0492 -0.964 179.4684 178.3277 -1.2399 2.5053 -178.2243 -174.6571 4.6133 141.5783 -41.2073 -41.3062 135.9081 -1.1726 179.209 179.3402 -0.2782 -0.5129 179.1092 -179.7756 -0.1535 -0.9895 179.9102 178.57 -0.5303 1.5413 -178.1185 -179.342 0.9982 -179.8021 -60.0729 60.4514 61.2743 -178.9965 -58.4721 -61.1201 58.6091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.301931 0.000000 4.062127 2.708353 0.000000 3.577955 2.925597 1.346552 0.000000 4.692257 4.310540 2.409847 1.410587 0.000000 2.334727 2.384281 2.373045 1.392216 2.403280 0.000000 4.875462 5.052551 3.683336 2.442598 1.405218 2.775178 0.000000 2.688727 3.553654 3.658363 2.435047 2.788788 1.397059 2.403508 0.000000 5.932559 5.220481 2.782472 2.411499 1.401424 3.674710 2.449754 4.190039 0.000000 4.051633 4.751762 4.168230 2.821868 2.427209 2.413200 1.391882 1.389329 3.717311 0.000000 1.366512 1.235453 2.811632 2.477008 3.753054 1.459109 4.233571 2.445571 4.888434 3.728788 0.000000 6.243653 5.095472 2.414269 2.763778 2.417628 4.155863 3.712208 5.019934 1.387472 4.844665 5.068595 0.000000 5.401251 3.970491 1.352703 2.316301 2.730333 3.598315 4.135167 4.751330 2.366444 4.967105 4.164335 1.380054 0.000000 1.431636 2.718929 5.014825 4.802239 6.023318 3.663020 6.294319 4.095279 7.195001 5.468400 2.382038 7.341867 6.336521 0.000000 2.386360 4.185540 6.314196 5.943763 7.029989 4.708642 7.080267 4.786515 8.273146 6.076364 3.655079 8.550674 7.632538 1.490012 0.000000 5.926646 6.125673 4.575282 3.431410 2.171276 3.862811 1.087678 3.383688 2.705382 2.141893 5.321000 4.086293 4.796864 7.352452 8.076611 0.000000 2.414572 3.834354 4.547783 3.427072 3.875296 2.177442 3.376438 1.086863 5.276636 2.128294 2.678265 6.084447 5.728147 3.687908 4.125166 4.261607 0.000000 6.841498 6.268005 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6.718725 8.068976 5.874314 6.604627 4.269965 7.081062 2.498898 6.933933 6.336890 0.000000 3.347015 4.817869 7.114949 6.873272 8.023683 5.680636 8.137849 5.842733 9.232124 7.151973 4.504418 9.418710 8.417215 2.144155 1.093836 9.147266 5.180843 10.154040 7.542032 10.436931 2.482543 2.482829 8.754924 0.000000 2.648293 4.618186 6.388624 5.977302 6.975053 4.812593 6.987057 4.833382 8.190357 6.018411 3.944305 8.503578 7.654876 2.140793 1.095249 7.938589 4.237512 9.038281 6.375841 9.523724 3.049585 2.483320 8.119876 1.777137 0.000000 2.647788 4.617967 6.707357 6.151374 7.117492 4.812526 6.974345 4.603171 8.438813 5.827485 3.943901 8.864022 8.048712 2.140648 1.095185 7.921546 3.752321 9.264430 6.057541 9.930787 2.483266 3.049585 8.586314 1.777216 1.756096 0.000000 1.2633385 0.3877238 0.3063957 -9.94351 -9.93546 -9.92565 -9.92530 -9.92027 -9.91967 -9.91725 -9.91649 -9.91577 -9.88575 -1.01639 -0.92961 -0.88376 -0.79692 -0.75625 -0.71865 -0.70355 -0.68897 -0.61147 -0.60004 -0.58147 -0.55862 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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 -18.79528 -18.73981 -13.99151 -10.01149 -9.94394 -9.94351 -9.93546 -9.92565 -9.92530 -9.92027 -9.91967 -9.91725 -9.91649 -9.91577 -9.88575 -1.01639 -0.92961 -0.88376 -0.79692 -0.75625 -0.71865 -0.70355 -0.68897 -0.61147 -0.60004 -0.58147 -0.55862 -0.51184 -0.48759 -0.48581 -0.46976 -0.44135 -0.43446 -0.42392 -0.40223 -0.39529 -0.38594 -0.37577 -0.36787 -0.36123 -0.35637 -0.34978 -0.33338 -0.32056 -0.31842 -0.30987 -0.29032 -0.28401 -0.24811 -0.24562 -0.22383 -0.21498 -0.18215 -0.10073 -0.05019 -0.04821 0.00916 0.04493 0.08567 0.09598 0.10189 0.10659 0.11796 0.12138 0.13539 0.13790 0.13952 0.16132 0.17056 0.17216 0.18593 0.19028 0.19294 0.19768 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85936 0.94509 0.87773 1.00270 1.21215 1.24749 0.14150 0.39803 0.43951 1.13252 0.85913 0.97772 0.85563 1.31248 1.05373 1.01632 0.42915 0.22020 0.34331 1.15973 0.83025 0.89081 0.74375 1.09314 1.02482 0.81974 0.12210 0.01967 0.25940 1.17423 0.81363 0.76553 0.35633 0.95103 0.89554 0.79950 0.06957 0.13069 0.20818 1.17425 0.81381 0.76143 0.34484 0.93550 0.93988 0.78588 -0.19463 -0.18606 0.19999 1.17424 0.81372 0.75798 0.41805 0.92403 0.93204 0.79988 -0.06634 -0.14467 0.20648 1.17436 0.81398 0.75578 0.54756 0.94513 0.92954 0.75157 0.17319 0.09014 0.23479 1.17436 0.81393 0.75711 0.55347 0.96006 0.92825 0.73836 0.13910 0.04091 0.21980 1.17436 0.81398 0.75726 0.53673 0.93963 0.94738 0.73960 0.11711 0.08408 0.22659 1.17435 0.81408 0.75443 0.52149 0.92543 0.95233 0.75750 -0.04518 0.15404 0.23768 1.17448 0.81379 0.80079 0.21078 0.86184 0.87030 0.77023 0.08317 0.10108 0.15344 1.17433 0.81410 0.75654 0.49163 0.94862 0.93436 0.76581 0.11240 -0.05767 0.23776 1.17438 0.81410 0.77092 0.48508 0.88616 0.97447 0.74527 0.14713 0.18272 0.21414 1.17431 0.81425 0.74989 0.56021 0.75433 0.89561 0.97970 0.00965 0.10380 0.17387 1.17417 0.81433 0.72710 0.66481 0.90115 0.91636 0.92928 0.15809 0.18707 0.21258 0.51898 0.23968 0.51547 0.21527 0.51946 0.23223 0.51987 0.23962 0.51794 0.24214 0.51803 0.25909 0.51749 0.25718 0.52154 0.22340 0.51168 0.27267 0.51261 0.25784 0.51306 0.26372 1.2933 -3.1197 -1.0017 3.5226 -62.1520 -83.6513 -90.1761 1.6620 -0.5042 -4.0184 16.5078 -4.9915 -11.5163 1.6620 -0.5042 -4.0184 16.4234 -21.7928 4.3357 28.6848 15.0395 -6.8958 0.0802 2.2776 -4.0491 5.4623 -3014.3425 -978.8626 -164.4011 -35.6208 -34.5295 31.8648 -17.6963 -6.7716 4.7191 -700.1615 -632.9920 -226.4060 -15.6528 -4.7533 0.6140 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332842 0.000000 4.089509 2.988646 0.000000 3.645925 3.109586 1.388520 0.000000 4.819509 4.497049 2.484152 1.451587 0.000000 2.384627 2.463435 2.443369 1.442975 2.490027 0.000000 5.032593 5.188439 3.776090 2.495503 1.431382 2.858032 0.000000 2.816370 3.587391 3.718514 2.460301 2.834423 1.403392 2.446964 0.000000 6.066628 5.453799 2.857337 2.470183 1.433628 3.785721 2.509684 4.267366 0.000000 4.216001 4.828252 4.245085 2.858164 2.451091 2.466794 1.395553 1.426805 3.775602 0.000000 1.407898 1.249470 2.904908 2.563645 3.875911 1.499246 4.353749 2.502856 5.031979 3.826374 0.000000 6.323443 5.352720 2.454874 2.799171 2.444047 4.242102 3.768712 5.077701 1.394619 4.894230 5.186908 0.000000 5.421917 4.234816 1.345667 2.342614 2.788169 3.662283 4.217763 4.801764 2.431466 5.030476 4.248939 1.433017 0.000000 1.494607 2.737577 5.111404 4.936120 6.212000 3.765493 6.502136 4.255165 7.394045 5.671824 2.452577 7.491826 6.425099 0.000000 2.423992 4.229817 6.340586 6.037232 7.188450 4.795413 7.285193 4.968484 8.427986 6.303949 3.728626 8.633096 7.641327 1.525315 0.000000 6.102012 6.263081 4.664009 3.484609 2.186272 3.954806 1.096859 3.446935 2.743379 2.170606 5.449879 4.128725 4.875475 7.578326 8.308350 0.000000 2.518151 3.791082 4.593717 3.447508 3.928357 2.155482 3.434172 1.093953 5.361248 2.188241 2.684580 6.143068 5.768441 3.811301 4.310496 4.347304 0.000000 6.984743 6.485796 3.953619 3.467579 2.189969 4.674011 2.747425 4.917579 1.096341 4.135182 6.008999 2.174302 3.439917 8.360818 9.332816 2.524106 5.996129 0.000000 4.863104 5.722537 5.339436 3.952896 3.447623 3.448101 2.166004 2.183768 4.670942 1.094916 4.684492 5.879118 6.105281 6.265434 6.711587 2.508387 2.509694 4.850477 0.000000 7.383059 6.324769 3.423414 3.892015 3.450408 5.334959 4.679998 6.156510 2.177420 5.890535 6.238885 1.094323 2.193194 8.512927 9.663768 4.865492 7.228102 2.534494 6.831181 0.000000 2.121720 2.698613 5.472942 5.275589 6.541942 4.074414 6.798860 4.513977 7.739051 5.931912 2.715385 7.850371 6.788752 1.105649 2.201766 7.869826 4.007635 8.699491 6.488401 8.873213 0.000000 2.118821 2.650520 4.888332 5.014404 6.389032 4.085152 6.898243 4.858933 7.426112 6.251295 2.687701 7.320999 6.123406 1.104963 2.200922 7.988117 4.614874 8.451199 6.965060 8.278420 1.787934 0.000000 5.986905 4.600077 2.074497 3.320343 3.884688 4.516626 5.313545 5.754208 3.426963 6.090338 4.831882 2.197354 1.096854 6.804851 8.056680 5.960936 6.662865 4.353907 7.172940 2.525436 7.167904 6.336285 0.000000 3.397050 4.867659 7.175202 6.990652 8.200813 5.780703 8.350067 6.020407 9.410526 7.376144 4.587424 9.533003 8.461145 2.165905 1.105415 9.384575 5.347582 10.345248 7.779899 10.542990 2.551693 2.549965 8.782520 0.000000 2.675508 4.640982 6.295974 6.021268 7.117583 4.893183 7.234569 5.079430 8.301204 6.326727 3.999351 8.492252 7.533789 2.177757 1.103370 8.226547 4.528026 9.184866 6.746951 9.494339 3.114833 2.549224 7.937547 1.791246 0.000000 2.681610 4.672443 6.764520 6.245027 7.259695 4.888583 7.144078 4.754435 8.586969 6.015176 4.022142 8.957393 8.088555 2.180371 1.103716 8.115855 3.910667 9.418457 6.257007 10.021991 2.552146 3.116001 8.620573 1.790610 1.789684 0.000000 1.1912514 0.3680933 0.2960771 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= 169 169 169 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5756 LenP2D= 19514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.58D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.943125135735 -667.909998799068 0.033126336667 -668.072428138925 -0.162429339857 -668.107488835705 -0.035060696780 -668.192860635548 -0.085371799844 -668.196861961334 -0.004001325786 -668.197699324827 -0.000837363493 -668.197951807434 -0.000252482606 -668.197973413696 -0.000021606262 -668.198024674937 -0.000051261241 -668.198024504398 0.000000170539 -668.198024867973 -0.000000363574 -668.198024952391 -0.000000084418 -668.198024983232 -0.000000030841 -668.198024985659 -0.000000002427 -668.198024985707 -0.000000000048 -668.198024985724 -0.000000000017 -668.198024985730 -0.000000000006 -668.198024986 18 6.661784748040e+02 -3.420563576744e+03 1.155349150622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 2818572288 MDV= 2707777646 LenX= 2707777646 LenY= 2707747621 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.08833619e-01 -1.22738123e+00 -3.94110363e-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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002386993 -0.025141763 -0.011975788 -0.012785887 0.024117275 0.011618789 0.010154238 0.036979394 -0.006167341 0.007606793 0.000360511 0.001731542 0.014351559 -0.014501700 -0.001069704 -0.033707048 -0.022517864 0.001590929 -0.002952429 -0.020038712 0.000405073 -0.010634792 0.005171862 0.001536087 0.023356863 0.002614086 -0.003126917 0.020326997 -0.014248663 -0.001349001 0.013809408 0.006282119 0.005106929 0.025038324 -0.017624998 -0.001694768 -0.035847752 0.019819928 0.003785834 -0.014283690 0.020850277 0.006421277 -0.006834293 -0.016653231 -0.008797868 0.006614706 -0.001685265 -0.000649366 -0.006190162 0.004446023 -0.000761082 0.003007380 -0.006094594 -0.000398808 -0.000556126 -0.006235734 0.000407898 0.006141916 0.003413208 -0.000769816 0.000732005 0.005885052 0.006530407 0.002397327 0.008097637 0.000241387 0.000450357 0.008189500 -0.000619814 -0.005030294 0.003957383 0.000661423 -0.000145591 -0.000381583 -0.006700085 -0.002632814 -0.005060149 0.004042785 0.036979394 0.012190166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.217612135846 -668.217683490518 -0.000071354672 -668.217682995690 0.000000494828 -668.217640715738 0.000042279953 -668.217639732826 0.000000982911 -668.217641049526 -0.000001316699 -668.217641022105 0.000000027421 -668.217641079716 -0.000000057611 -668.217641079827 -0.000000000112 -668.217641080047 -0.000000000219 -668.217641080081 -0.000000000034 -668.217641080073 0.000000000008 -668.217641080 12 6.649845230030e+02 -3.378545998413e+03 1.135063127386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383415. IVT= 109762 IEndB= 109762 NGot= 2818572288 MDV= 2707777646 LenX= 2707777646 LenY= 2707747621 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 -18.795758 -18.750836 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3.121101 2.912810 3.767695 5.054853 5.359300 57.411427 57.407718 57.404998 57.404902 57.406131 57.401240 57.401107 57.383219 57.400339 57.399428 57.389317 57.380406 80.069357 105.850449 105.841021 6.649845230030D+02 PT1164.300S Fri Sep 1 00:49:42 2017 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.255866 -0.200210 0.036587 -0.164243 0.425100 0.184585 -0.416041 -0.325355 -0.336739 -0.246156 0.160111 -0.177869 -0.394384 -0.215616 -0.684929 0.241337 0.269264 0.248306 0.240510 0.239920 0.222882 0.225332 0.255067 0.215647 0.229545 0.223216 0.00000 -9.95013 -9.94363 -9.93551 -9.93265 -9.93210 -9.92621 -9.92448 -9.92406 -9.92360 -9.89244 -0.99603 -0.91941 -0.87254 -0.78757 -0.74742 -0.70754 -0.69407 -0.68417 -0.60393 -0.58960 -0.57900 -0.55442 -0.50845 -0.48767 -0.47590 -0.46382 -0.43361 -0.42918 -0.41771 -0.39849 -0.39082 -0.37881 -0.37735 -0.36635 -0.35886 -0.35461 -0.34684 -0.33578 -0.32197 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0.07125 0.03022 -0.05086 0.09936 -0.07012 0.02407 0.14847 0.12638 0.02420 -0.19519 -0.04129 0.05532 -0.33262 0.16547 0.96596 -0.16652 0.24677 0.12983 -0.26616 0.58887 -1.01708 0.17577 0.13979 0.33138 0.10595 -0.99034 -1.75393 -0.52306 -0.86953 -0.14653 -0.05776 0.03436 0.06519 -0.03551 0.01577 0.27778 0.06746 0.00240 -0.03135 0.01095 0.02462 0.08738 -0.02458 0.00709 -0.09213 0.00696 -0.00292 -0.02135 -0.02343 -0.13002 0.01456 0.00540 0.00238 -0.00389 -0.00147 -0.00320 -0.00370 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13243 0.85925 0.95212 0.90505 0.98325 1.19995 1.22284 0.17506 0.41829 0.43332 1.13255 0.85912 0.97899 0.86231 1.29837 1.04032 1.03076 0.43277 0.24640 0.32818 1.15979 0.83023 0.89225 0.75854 1.09534 0.99728 0.82051 0.13536 0.03576 0.26137 1.17437 0.81372 0.75945 0.46168 0.92325 0.86800 0.78524 0.06659 0.12040 0.21230 1.17434 0.81389 0.75740 0.40683 0.91470 0.92179 0.77575 -0.19969 -0.19157 0.20788 1.17434 0.81381 0.75542 0.45714 0.89503 0.92077 0.79178 -0.09962 -0.16769 0.20774 1.17439 0.81402 0.75507 0.55935 0.94089 0.91606 0.75214 0.16116 0.09029 0.23966 1.17441 0.81398 0.75592 0.57597 0.94911 0.91556 0.73821 0.15450 0.03719 0.22920 1.17441 0.81402 0.75741 0.54218 0.92649 0.93853 0.73915 0.11632 0.08072 0.23085 1.17440 0.81413 0.75441 0.53179 0.91335 0.94249 0.75446 -0.03665 0.15076 0.24072 1.17460 0.81381 0.79985 0.27544 0.84594 0.83715 0.76552 0.07661 0.11628 0.13687 1.17440 0.81415 0.75609 0.51600 0.93243 0.92167 0.75890 0.10694 -0.04874 0.24362 1.17444 0.81414 0.77155 0.50393 0.87480 0.95918 0.74334 0.14115 0.17371 0.21622 1.17444 0.81424 0.75043 0.59735 0.72267 0.89442 0.95823 0.02609 0.12589 0.15423 1.17422 0.81436 0.72615 0.68175 0.89293 0.91315 0.91363 0.16533 0.19440 0.19809 0.51444 0.24785 0.51245 0.22511 0.51468 0.24100 0.51510 0.25013 0.51334 0.25467 0.51318 0.26108 0.51243 0.25568 0.51587 0.23873 0.50744 0.28197 0.50863 0.25917 0.50913 0.26621 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.281552 -0.209766 0.013583 -0.184990 0.418680 0.251292 -0.403041 -0.344055 -0.320082 -0.239854 0.157943 -0.175449 -0.372452 -0.217968 -0.674018 0.237712 0.262442 0.244321 0.234766 0.231992 0.225747 0.231890 0.245406 0.210588 0.232205 0.224659 0.00000 5.18401728e-01 -1.13115602e+00 -4.32672226e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3176 -2.8751 -1.0997 3.3484 -61.0763 -82.0770 -92.1825 1.2414 -0.6006 -5.0843 17.3689 -3.6317 -13.7372 1.2414 -0.6006 -5.0843 11.6605 -15.2627 -1.1624 28.3220 15.6321 -8.7169 1.3253 2.0712 -5.9252 4.5860 -3100.6209 -984.2226 -212.2684 -18.1353 -26.9304 50.5805 -10.9021 9.8358 18.0062 -717.0025 -668.4092 -241.9304 -17.7231 -2.0750 13.4543 0 -668.2176411 3.042E-9 2.441E-5 12.9133703,-2.7000945,-10.2132758,0.9229805,-0.4465117,-3.7800731 C01 [X(C12H11N1O2)] 0.5184017 -1.131156 -0.4326722 @ 0.000002036 0.000052526 0.000030897 0.000006680 0.000022006 0.000009411 -0.000001458 -0.000030949 0.000005928 0.000016886 0.000069818 -0.000037371 0.000024941 -0.000028148 0.000010215 -0.000035605 -0.000060997 0.000007681 -0.000058258 -0.000019452 0.000011860 0.000020946 0.000012028 0.000015835 -0.000005874 0.000047446 0.000001648 0.000048667 0.000007334 -0.000015614 -0.000020679 -0.000032403 -0.000034741 0.000011578 -0.000029631 -0.000003090 -0.000030996 0.000007064 0.000037126 0.000050221 -0.000050832 -0.000012238 -0.000017832 -0.000043598 -0.000042893 0.000017396 0.000016252 0.000003769 -0.000006291 0.000007340 -0.000008681 -0.000001888 -0.000007114 0.000002166 -0.000013425 0.000004611 0.000013356 -0.000005372 0.000009624 -0.000013943 -0.000004659 0.000015455 -0.000000114 -0.000005728 0.000006995 0.000002017 0.000008753 -0.000000266 -0.000014784 -0.000007413 0.000000129 0.000004764 0.000002764 0.000014070 0.000013505 0.000004610 0.000010693 0.000013292 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2097 CBGUSER 000154876 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5137.inp" -scrdir="/scratch/" chk=000154876-Freq.chk nprocshared=8 mem=21GB #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 000154876 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 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 12.0000000 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 0 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 (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| 0.000082 0.000025 0.026830 0.008293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.545589e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.2807113863 172 404 172 53 53 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 26 26 26 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332842 0.000000 4.089509 2.988645 0.000000 3.645925 3.109586 1.388520 0.000000 4.819509 4.497049 2.484153 1.451588 0.000000 2.384627 2.463435 2.443370 1.442975 2.490027 0.000000 5.032593 5.188439 3.776091 2.495503 1.431381 2.858032 0.000000 2.816369 3.587390 3.718514 2.460302 2.834423 1.403391 2.446964 0.000000 6.066628 5.453799 2.857337 2.470183 1.433628 3.785722 2.509684 4.267366 0.000000 4.216001 4.828252 4.245086 2.858165 2.451090 2.466794 1.395553 1.426805 3.775602 0.000000 1.407898 1.249470 2.904908 2.563645 3.875911 1.499246 4.353749 2.502856 5.031979 3.826374 0.000000 6.323442 5.352720 2.454874 2.799170 2.444047 4.242102 3.768712 5.077701 1.394619 4.894229 5.186907 0.000000 5.421916 4.234815 1.345668 2.342614 2.788169 3.662284 4.217763 4.801764 2.431466 5.030476 4.248939 1.433017 0.000000 1.494607 2.737578 5.111403 4.936120 6.212000 3.765492 6.502136 4.255165 7.394045 5.671823 2.452577 7.491825 6.425099 0.000000 2.423992 4.229817 6.340585 6.037231 7.188450 4.795413 7.285192 4.968484 8.427985 6.303948 3.728627 8.633095 7.641327 1.525316 0.000000 6.102012 6.263081 4.664010 3.484609 2.186272 3.954807 1.096860 3.446936 2.743379 2.170606 5.449879 4.128725 4.875475 7.578325 8.308350 0.000000 2.518151 3.791083 4.593717 3.447508 3.928357 2.155482 3.434172 1.093954 5.361248 2.188241 2.684580 6.143068 5.768441 3.811301 4.310495 4.347304 0.000000 6.984743 6.485796 3.953620 3.467579 2.189969 4.674011 2.747425 4.917579 1.096341 4.135182 6.008999 2.174302 3.439918 8.360817 9.332816 2.524106 5.996129 0.000000 4.863104 5.722537 5.339436 3.952896 3.447622 3.448101 2.166003 2.183768 4.670941 1.094916 4.684492 5.879117 6.105281 6.265434 6.711587 2.508387 2.509694 4.850477 0.000000 7.383059 6.324768 3.423415 3.892016 3.450409 5.334960 4.679998 6.156510 2.177420 5.890536 6.238885 1.094324 2.193194 8.512927 9.663768 4.865492 7.228102 2.534494 6.831182 0.000000 2.121720 2.698614 5.472943 5.275589 6.541943 4.074415 6.798861 4.513977 7.739051 5.931913 2.715385 7.850371 6.788752 1.105650 2.201767 7.869827 4.007635 8.699492 6.488401 8.873214 0.000000 2.118821 2.650520 4.888332 5.014404 6.389033 4.085152 6.898243 4.858933 7.426112 6.251295 2.687702 7.320999 6.123406 1.104963 2.200922 7.988118 4.614875 8.451199 6.965060 8.278421 1.787934 0.000000 5.986904 4.600076 2.074496 3.320342 3.884688 4.516626 5.313545 5.754208 3.426963 6.090338 4.831881 2.197354 1.096853 6.804850 8.056680 5.960936 6.662865 4.353907 7.172939 2.525436 7.167904 6.336285 0.000000 3.397051 4.867660 7.175202 6.990652 8.200814 5.780703 8.350067 6.020407 9.410526 7.376144 4.587424 9.533003 8.461145 2.165905 1.105416 9.384576 5.347582 10.345249 7.779900 10.542991 2.551693 2.549965 8.782520 0.000000 2.675508 4.640983 6.295973 6.021267 7.117583 4.893183 7.234569 5.079430 8.301203 6.326726 3.999351 8.492251 7.533789 2.177756 1.103369 8.226546 4.528026 9.184866 6.746951 9.494339 3.114833 2.549224 7.937546 1.791247 0.000000 2.681610 4.672443 6.764519 6.245027 7.259695 4.888583 7.144077 4.754435 8.586969 6.015176 4.022142 8.957392 8.088555 2.180371 1.103715 8.115855 3.910667 9.418457 6.257007 10.021991 2.552147 3.116000 8.620572 1.790610 1.789683 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:15,14,10,12,7,9,8,13,5,6,4,11,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:26OO1N2C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s7s8;s1s2s6;s9;s3s12;s1;s14;s7;s8;s9;s10;s12;s14;s14;s13;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1912512 0.3680933 0.2960771 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= 6328 NPrTT= 32733 LenC2= 5756 LenP2D= 19514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.58D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -667.978045103686 -667.918092034321 0.059953069365 -668.094173754585 -0.176081720264 -668.103163844041 -0.008990089456 -668.210509085589 -0.107345241548 -668.216484325520 -0.005975239931 -668.217323076777 -0.000838751257 -668.217616609536 -0.000293532760 -668.217643152995 -0.000026543458 -668.217645100402 -0.000001947408 -668.217639715703 0.000005384700 -668.217639910550 -0.000000194848 -668.217639884446 0.000000026105 -668.217640007325 -0.000000122880 -668.217640012422 -0.000000005096 -668.217640012918 -0.000000000496 -668.217640012961 -0.000000000044 -668.217640012986 -0.000000000025 -668.217640013 18 6.649845391927e+02 -3.378546081437e+03 1.135063190845e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 2818572288 MDV= 2707777362 LenX= 2707777362 LenY= 2707747337 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.79D-15 1.23D-09 XBig12= 4.55D+02 1.12D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.79D-15 1.23D-09 XBig12= 1.42D+02 2.16D+00. 78 vectors produced by pass 2 Test12= 7.79D-15 1.23D-09 XBig12= 9.76D-01 9.94D-02. 78 vectors produced by pass 3 Test12= 7.79D-15 1.23D-09 XBig12= 3.66D-04 1.73D-03. 58 vectors produced by pass 4 Test12= 7.79D-15 1.23D-09 XBig12= 4.14D-08 2.09D-05. 9 vectors produced by pass 5 Test12= 7.79D-15 1.23D-09 XBig12= 4.52D-12 2.96D-07. 3 vectors produced by pass 6 Test12= 7.79D-15 1.23D-09 XBig12= 1.42D-15 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.443 12.215 165.884 7.481 1.771 71.942 354.166 29.938 380.714 22.383 -5.980 120.680 (Enter /mnt/data/applications/G09/g09/l716.exe) PT897.700S Fri Sep 1 00:51:46 2017 -18.79576 -18.75084 -14.00163 -10.02148 -9.95587 -9.95013 -9.94363 -9.93551 -9.93265 -9.93209 -9.92621 -9.92448 -9.92406 -9.92360 -9.89244 -0.99603 -0.91941 -0.87254 -0.78757 -0.74742 -0.70754 -0.69407 -0.68417 -0.60393 -0.58960 -0.57900 -0.55442 -0.50845 -0.48767 -0.47591 -0.46382 -0.43361 -0.42918 -0.41771 -0.39849 -0.39082 -0.37881 -0.37735 -0.36635 -0.35886 -0.35461 -0.34684 -0.33578 -0.32197 -0.31568 -0.31001 -0.29548 -0.28276 -0.24729 -0.24112 -0.22611 -0.21799 -0.19799 -0.09950 -0.06022 -0.05428 -0.00559 0.03138 0.06277 0.09140 0.09612 0.10169 0.11014 0.11568 0.11995 0.12889 0.13514 0.15258 0.16001 0.16510 0.17234 0.17770 0.18684 0.19268 0.20411 0.20683 0.20936 0.23370 0.23503 0.25225 0.25713 0.26202 0.26836 0.27379 0.27677 0.28467 0.28596 0.29646 0.30910 0.31156 0.32489 0.32848 0.34413 0.34753 0.35029 0.35403 0.36521 0.36888 0.37815 0.38563 0.39068 0.39869 0.40233 0.41962 0.43001 0.44206 0.45863 0.46766 0.47411 0.49536 0.50748 0.51907 0.53018 0.54070 0.57753 0.58804 0.59995 0.61865 0.63188 0.64648 0.67592 0.69272 0.71235 0.73520 0.75631 0.77325 0.79202 0.82753 0.85748 0.86378 0.86994 0.88947 0.91389 0.93003 0.94745 0.95522 0.96928 0.97454 1.00230 1.01347 1.03588 1.06861 1.08773 1.09325 1.09978 1.12155 1.15849 1.18613 1.22789 1.25034 1.26283 1.26651 1.38716 1.42708 1.48657 1.67953 1.73410 22.26368 22.45053 22.49367 22.51345 22.53261 22.59268 22.59431 22.62189 22.65267 22.70712 22.71847 22.77001 31.54341 41.51159 41.55858 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.281558 -0.209762 0.013577 -0.185005 0.418729 0.251309 -0.403066 -0.344070 -0.320089 -0.239867 0.157943 -0.175442 -0.372460 -0.217962 -0.674035 0.237721 0.262442 0.244323 0.234769 0.231989 0.225751 0.231892 0.245406 0.210591 0.232210 0.224665 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.281558 -0.209762 0.013577 -0.185005 0.418729 0.251309 -0.165345 -0.081628 -0.075766 -0.005099 0.157943 0.056547 -0.127055 0.239681 -0.006569 0.00000 -5.42492951e-01 1.10748713e+00 -4.63263063e-01 1.97443253e+02 1.22148383e+01 1.65884326e+02 7.48072459e+00 1.77056538e+00 7.19424684e+01 -5.3736 -0.0004 0.0000 0.0007 7.0870 8.4204 25.2963 61.2673 69.7942 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0375 61.2574 69.7869 102.8385 139.8609 174.3021 188.2124 221.4706 255.9686 289.7870 351.3311 372.6922 407.4423 448.7716 467.1449 510.6011 528.9188 574.9236 629.3221 644.3790 706.8171 747.5551 772.6069 797.2661 799.2796 806.3080 814.0752 851.3597 865.2716 930.0259 946.4551 970.7853 984.7541 994.9083 1026.7305 1028.2382 1071.6655 1102.7479 1112.5992 1135.2171 1146.3609 1182.0935 1217.7064 1243.5280 1246.0949 1257.6956 1340.9737 1353.5203 1376.9292 1395.9449 1399.5130 1422.1184 1455.0999 1463.4994 1473.7408 1486.7263 1492.8616 1560.0893 1591.9622 1610.5972 1640.3634 2994.5056 3007.0563 3065.2948 3091.0486 3105.7075 3123.0540 3124.4224 3131.7548 3151.8324 3166.9935 3172.7100 3.9530 2.9342 4.7388 3.1937 3.8084 3.9509 3.9372 3.4217 1.4454 4.7377 5.9663 3.8660 4.5280 4.5086 3.1436 5.4980 7.0653 4.8714 5.4182 4.4911 4.5568 6.0441 1.4484 2.0723 1.4938 2.4007 3.1057 2.6662 5.0300 1.3852 1.4585 5.1747 1.3678 1.3949 2.7221 2.6497 2.1632 3.1737 2.2177 1.4629 1.3756 1.3619 2.1769 1.6402 1.1404 2.3455 5.3386 1.3750 2.0735 2.2527 1.2736 2.9317 2.8144 1.0409 1.0596 1.0730 4.0643 6.7582 5.7968 7.2659 10.9501 1.0358 1.0583 1.1063 1.0986 1.1024 1.0889 1.0884 1.0908 1.0927 1.0992 1.0969 0.0015 0.0065 0.0136 0.0199 0.0439 0.0707 0.0822 0.0989 0.0558 0.2344 0.4339 0.3164 0.4429 0.5350 0.4042 0.8445 1.1645 0.9487 1.2643 1.0987 1.3413 1.9901 0.5094 0.7761 0.5623 0.9196 1.2126 1.1386 2.2188 0.7059 0.7698 2.8733 0.7815 0.8135 1.6907 1.6505 1.4637 2.2739 1.6175 1.1107 1.0651 1.1212 1.9018 1.4944 1.0433 2.1859 5.6561 1.4842 2.3162 2.5863 1.4698 3.4934 3.5109 1.3135 1.3559 1.3974 5.3368 9.6913 8.6558 11.1049 17.3600 5.4723 5.6382 6.1243 6.1844 6.2646 6.2572 6.2599 6.3031 6.3953 6.4957 6.5056 1.3307 1.7677 2.9227 1.6311 0.7364 5.6861 0.7172 1.4373 0.8092 5.7081 7.5387 2.6238 3.5121 2.5020 0.2647 6.3095 0.0819 3.5256 6.5958 5.6113 4.8533 3.1818 7.0071 10.0924 0.6365 46.1507 36.4488 36.5204 12.2907 1.9461 1.1245 109.4659 1.1895 3.3684 90.9890 35.4477 7.3020 186.2803 11.9144 6.1014 72.4458 78.5258 10.1685 14.1474 0.7590 107.0255 5.9165 1.7660 3.7079 2.9459 20.7524 1.4224 3.9519 12.2653 5.6766 12.7079 20.1108 31.2843 13.7933 20.2326 143.8873 24.3036 21.2151 7.7383 32.6187 43.7103 14.7972 3.6168 13.7114 18.2993 31.5418 9.9041 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.01 0.01 0.02 0.11 0.18 0.06 0.02 -0.01 0.02 0.02 0.02 0.00 -0.01 -0.02 0.00 0.04 0.08 -0.03 0.00 0.02 -0.03 0.04 0.11 0.03 -0.03 -0.09 -0.05 0.02 0.09 0.00 0.06 0.10 0.07 -0.03 -0.13 0.08 -0.01 -0.08 -0.03 -0.02 -0.01 -0.09 -0.19 -0.24 -0.04 -0.02 0.00 -0.05 0.06 0.16 0.01 -0.05 -0.12 -0.07 0.02 0.12 0.08 -0.05 -0.19 0.09 0.15 -0.04 -0.10 -0.07 0.17 0.11 -0.01 -0.10 -0.10 -0.20 -0.27 -0.21 -0.35 -0.21 -0.02 -0.14 -0.43 -0.05 -0.11 -0.13 0.02 0.09 0.15 0.02 0.01 0.04 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