Gaussian 09 GINC-KIMIK2104 CBGUSER 000026884 EM64L-G09RevD.01 30-Apr-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 194.12259999999992 0 1 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4989.inp" -scrdir="/scratch/" chk=000026884.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 000026884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 6 13 7 14 15 15 27 28 8 9 11 7 8 10 16 10 17 18 12 19 15 20 21 22 23 24 25 26 1.3623 1.4262 1.3623 1.4262 1.2261 1.3761 1.0153 1.0147 1.3949 1.3949 1.4544 1.395 1.3949 1.3949 1.0867 1.3948 1.0875 1.0845 1.352 1.0882 1.4873 1.0844 1.0946 1.0946 1.0934 1.0953 1.0953 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 15 15 27 8 8 9 1 1 7 2 2 6 5 5 6 5 5 10 7 7 9 5 5 12 11 11 15 1 1 1 21 21 22 2 2 2 24 24 25 3 3 4 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 13 14 27 28 28 9 11 11 7 8 8 6 10 10 6 16 16 10 17 17 9 18 18 12 19 19 15 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 12 12 117.0232 117.0332 122.858 120.7464 116.3952 120.0005 120.0131 119.9864 120.5338 119.4713 119.9949 120.5491 119.4452 120.0056 119.9989 122.1279 117.8613 120.0033 120.983 119.0136 119.9968 124.0503 115.953 125.2686 115.6452 119.0857 120.4924 122.8217 116.6369 110.6272 110.4933 108.2617 110.0864 108.6579 108.6511 111.6271 111.6203 107.1081 112.3883 106.8596 106.8556 124.1723 123.4285 112.3992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 6 6 6 14 14 7 7 7 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 17 17 5 5 19 19 11 11 20 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 6 6 13 13 13 7 7 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 7 8 21 22 23 6 10 24 25 26 3 12 3 12 6 16 6 16 10 17 10 17 12 19 12 19 2 10 2 10 5 16 5 16 9 18 9 18 7 18 7 18 15 20 15 20 3 4 3 4 -90.0057 89.9643 60.6144 -61.5561 179.5724 179.9931 0.0608 63.3202 -63.3974 179.9657 179.7225 -0.2091 -0.0689 179.9995 0.0 178.7242 -179.9631 -1.239 -0.0056 179.9201 179.9575 -0.1168 -20.0439 159.6876 159.9929 -20.2755 0.0416 179.9735 -179.9283 0.0036 -179.9692 1.2529 0.001 -178.7769 179.9234 -0.0332 -0.0092 -179.9659 0.0102 179.9703 -179.9169 0.0432 179.5288 -3.1029 -0.1942 177.1741 -29.2735 150.6587 153.2006 -26.8672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34807 LenC2= 6051 LenP2D= 20086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.39D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00462 0.00619 0.00856 0.01348 0.01391 0.01868 0.01909 0.01926 0.02018 0.02038 0.02121 0.02156 0.02158 0.02160 0.02161 0.02176 0.02181 0.02262 0.02474 0.02729 0.04921 0.10017 0.10140 0.10731 0.10792 0.14932 0.15826 0.15910 0.15961 0.16000 0.16000 0.16000 0.16005 0.16015 0.16045 0.16077 0.16134 0.16284 0.21934 0.22155 0.22373 0.23435 0.23755 0.24444 0.24774 0.24799 0.25033 0.25209 0.27567 0.33142 0.33979 0.34155 0.34214 0.34259 0.34277 0.34453 0.34943 0.35078 0.35120 0.35276 0.35539 0.36272 0.37275 0.39991 0.41116 0.42710 0.43530 0.45109 0.45205 0.46411 0.46435 0.47946 0.49065 0.50110 0.51583 0.54533 0.56375 0.88388 RFO step: Lambda=-1.92216464D-07. 1 2 3 0.00147996 0.00000134 0.00000000 0.00000108 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 2.65551 2.79344 2.64879 2.77247 2.40448 2.63290 1.92389 1.92579 2.69250 2.68503 2.77019 2.71197 2.65316 2.67409 2.06820 2.66261 2.07118 2.06722 2.58373 2.07953 2.81719 2.07522 2.08230 2.09277 2.07974 2.09098 2.09175 2.07801 2.05651 2.05251 2.13692 2.06270 2.08353 2.05558 2.15222 2.07537 2.15649 2.03916 2.08465 2.03392 2.16808 2.08101 2.12719 2.11804 2.03795 2.11627 2.08153 2.08536 2.10133 2.09970 2.08206 2.23118 2.03753 2.01448 2.09760 2.12345 2.06213 1.93931 1.92495 1.82887 1.92177 1.93073 1.91637 1.93738 1.94274 1.83275 1.91628 1.91676 1.91638 2.11400 2.16208 2.00711 -0.96547 2.25828 1.09777 -1.03839 -3.09975 -3.07262 0.04901 1.03140 -1.10883 3.10172 -3.13527 0.00665 -0.00346 3.13846 0.01114 -3.13484 -3.13624 0.00097 -0.01623 3.13180 3.13089 -0.00427 0.02629 -3.11693 -3.12115 0.01881 0.03976 -3.08292 3.09716 -0.02551 3.07258 -0.06482 0.00959 -3.12780 -3.10044 0.02645 0.02069 -3.13561 0.00038 -3.12665 3.13553 0.00849 3.14123 0.00333 0.00124 -3.13666 0.00748 -3.13445 -3.13768 0.00358 0.00001 0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00001 0.00005 -0.00011 0.00000 0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00016 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00012 0.00008 0.00004 -0.00006 0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00009 0.00003 0.00008 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00002 0.00001 0.00000 0.00001 0.00005 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00002 -0.00004 0.00000 -0.00002 -0.00004 0.00000 -0.00012 0.00014 0.00005 -0.00006 0.00001 0.00002 -0.00007 0.00005 -0.00003 -0.00001 0.00007 -0.00007 0.00010 -0.00003 -0.00005 -0.00002 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00008 -0.00007 -0.00002 0.00003 -0.00001 0.00004 -0.00006 0.00002 -0.00009 0.00003 -0.00003 0.00010 0.00000 -0.00001 -0.00005 0.00003 -0.00009 0.00012 0.00002 -0.00004 -0.00007 -0.00001 0.00008 0.00118 0.00073 0.00003 -0.00005 -0.00003 -0.00019 0.00008 0.00001 -0.00013 -0.00005 0.00008 -0.00024 0.00033 0.00002 -0.00009 -0.00004 -0.00003 0.00002 0.00019 -0.00003 0.00013 -0.00009 0.00020 0.00027 0.00026 0.00033 -0.00007 -0.00032 0.00039 0.00014 0.00036 0.00031 -0.00007 -0.00012 -0.00032 -0.00025 -0.00004 0.00002 -0.00012 -0.00019 0.00009 0.00003 0.00001 -0.00018 -0.00006 -0.00025 0.00072 0.00105 0.00091 0.00123 0.00005 0.00002 -0.00006 0.00009 0.00004 -0.00005 -0.00001 0.00001 0.00010 -0.00003 0.00017 -0.00009 -0.00002 -0.00002 -0.00008 0.00000 0.00000 0.00002 0.00004 -0.00003 -0.00015 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00002 0.00002 -0.00006 -0.00022 0.00009 -0.00008 0.00000 -0.00007 0.00011 -0.00003 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00005 0.00002 -0.00007 0.00001 0.00001 -0.00002 0.00003 0.00006 -0.00009 0.00017 -0.00001 -0.00017 -0.00001 0.00006 -0.00006 0.00001 -0.00006 -0.00005 0.00002 0.00006 0.00002 -0.00006 -0.00016 0.00000 0.00013 0.00001 0.00007 -0.00001 0.00000 0.00001 0.00065 0.00144 0.00100 0.00101 0.00104 -0.00038 -0.00069 0.00086 0.00084 0.00084 -0.00049 -0.00036 0.00035 0.00048 0.00008 -0.00027 -0.00022 -0.00057 -0.00022 0.00006 0.00006 0.00034 -0.00147 -0.00138 -0.00177 -0.00169 0.00036 0.00065 -0.00044 -0.00015 -0.00065 -0.00031 0.00010 0.00044 0.00033 0.00007 0.00002 -0.00024 0.00017 0.00043 -0.00011 0.00015 -0.00017 -0.00030 -0.00025 -0.00039 0.00081 0.00067 0.00094 0.00081 0.00008 0.00011 -0.00003 0.00017 0.00008 -0.00004 -0.00001 0.00001 0.00010 -0.00002 0.00005 -0.00011 -0.00001 -0.00002 -0.00006 0.00005 -0.00001 -0.00001 0.00005 -0.00001 -0.00013 -0.00002 -0.00002 -0.00004 0.00000 -0.00006 -0.00005 0.00001 -0.00018 -0.00008 0.00014 -0.00014 0.00001 -0.00005 0.00004 0.00001 -0.00006 -0.00001 0.00005 -0.00004 0.00006 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00013 -0.00016 0.00016 0.00002 -0.00018 0.00004 0.00001 -0.00004 -0.00008 -0.00004 -0.00008 0.00011 0.00006 0.00001 -0.00011 -0.00013 -0.00010 0.00026 0.00003 0.00003 -0.00008 -0.00001 0.00009 0.00183 0.00217 0.00103 0.00096 0.00101 -0.00057 -0.00061 0.00087 0.00070 0.00079 -0.00041 -0.00060 0.00069 0.00050 -0.00001 -0.00031 -0.00024 -0.00054 -0.00003 0.00003 0.00019 0.00026 -0.00127 -0.00112 -0.00151 -0.00135 0.00029 0.00033 -0.00005 -0.00001 -0.00029 0.00000 0.00003 0.00032 0.00002 -0.00018 -0.00003 -0.00022 0.00005 0.00024 -0.00001 0.00018 -0.00016 -0.00049 -0.00031 -0.00064 0.00153 0.00172 0.00185 0.00204 2.65559 2.79355 2.64876 2.77264 2.40456 2.63285 1.92388 1.92579 2.69260 2.68501 2.77024 2.71185 2.65316 2.67408 2.06813 2.66266 2.07117 2.06721 2.58378 2.07951 2.81706 2.07520 2.08228 2.09273 2.07974 2.09092 2.09170 2.07802 2.05633 2.05242 2.13706 2.06256 2.08353 2.05553 2.15226 2.07538 2.15643 2.03914 2.08470 2.03388 2.16815 2.08099 2.12719 2.11804 2.03795 2.11628 2.08153 2.08536 2.10135 2.09983 2.08190 2.23133 2.03755 2.01430 2.09763 2.12346 2.06209 1.93923 1.92492 1.82880 1.92188 1.93079 1.91638 1.93727 1.94261 1.83266 1.91654 1.91679 1.91641 2.11392 2.16206 2.00720 -0.96363 2.26045 1.09879 -1.03743 -3.09874 -3.07319 0.04840 1.03226 -1.10813 3.10251 -3.13568 0.00606 -0.00277 3.13897 0.01113 -3.13515 -3.13648 0.00042 -0.01626 3.13183 3.13108 -0.00402 0.02502 -3.11805 -3.12266 0.01746 0.04005 -3.08259 3.09711 -0.02552 3.07229 -0.06482 0.00963 -3.12748 -3.10042 0.02627 0.02066 -3.13584 0.00043 -3.12641 3.13551 0.00867 3.14107 0.00284 0.00093 -3.13730 0.00901 -3.13273 -3.13583 0.00562 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000029 0.007172 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.871227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 9 9 10 11 11 12 12 13 13 13 14 14 14 6 13 7 14 15 15 27 28 8 9 11 7 8 10 16 10 17 18 12 19 15 20 21 22 23 24 25 26 1.4052 1.4782 1.4017 1.4671 1.2724 1.3933 1.0181 1.0191 1.4248 1.4209 1.4659 1.4351 1.404 1.4151 1.0944 1.409 1.096 1.0939 1.3672 1.1004 1.4908 1.0982 1.1019 1.1074 1.1005 1.1065 1.1069 1.0996 -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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 15 15 27 8 8 9 1 1 7 2 2 6 5 5 6 5 5 10 7 7 9 5 5 12 11 11 15 1 1 1 21 21 22 2 2 2 24 24 25 3 3 4 1 2 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 13 13 13 14 14 14 14 14 14 15 15 15 13 14 27 28 28 9 11 11 7 8 8 6 10 10 6 16 16 10 17 17 9 18 18 12 19 19 15 20 20 21 22 23 22 23 23 24 25 26 25 26 26 4 12 12 117.8294 117.5999 122.4365 118.1839 119.3773 117.7762 123.3133 118.9097 123.558 116.8352 119.4417 116.5352 124.222 119.2331 121.8791 121.3547 116.7658 121.2534 119.2631 119.4825 120.3974 120.3039 119.2934 127.8369 116.7417 115.4213 120.1834 121.6648 118.1514 111.1145 110.2917 104.7867 110.1094 110.6224 109.8001 111.0036 111.3106 105.0091 109.7947 109.8223 109.8005 121.1232 123.8778 114.999 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 6 6 6 14 14 7 7 7 27 27 28 28 9 9 11 11 8 8 11 11 8 8 9 9 1 1 8 8 1 1 7 7 2 2 6 6 5 5 17 17 5 5 19 19 11 11 20 1 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 6 6 13 13 13 7 7 14 14 14 15 15 15 15 8 8 8 8 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 7 8 21 22 23 6 10 24 25 26 3 12 3 12 6 16 6 16 10 17 10 17 12 19 12 19 2 10 2 10 5 16 5 16 9 18 9 18 7 18 7 18 15 20 15 20 3 4 3 -55.3172 129.39 62.8974 -59.4956 -177.6028 -176.048 2.8079 59.0946 -63.5312 177.7152 -179.6375 0.3813 -0.198 179.8208 0.6383 -179.6132 -179.6932 0.0553 -0.9299 179.4387 179.3865 -0.2448 1.5061 -178.587 -178.8289 1.0779 2.2778 -176.6381 177.4544 -1.4616 176.0457 -3.7138 0.5496 -179.2099 -177.6419 1.5157 1.1852 -179.6573 0.0219 -179.144 179.6525 0.4865 179.979 0.1908 0.0711 -179.7171 0.4287 -179.5907 -179.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.779475 0.000000 7.419430 8.480773 0.000000 7.245842 8.753973 2.300515 0.000000 3.655591 4.151930 4.343866 4.830674 0.000000 1.362307 2.394456 6.499361 6.573112 2.416033 0.000000 2.394305 1.362270 7.121229 7.437611 2.789703 1.394950 0.000000 2.381487 3.664015 5.130267 5.216700 1.394904 1.394905 2.416024 0.000000 4.152076 3.655213 5.228851 5.953893 1.394927 2.789807 2.415895 2.416070 0.000000 3.663998 2.381120 6.577366 7.172176 2.416012 2.416135 1.394884 2.789856 1.394797 0.000000 4.849303 5.606279 2.905233 3.582981 1.454355 3.746896 4.244058 2.467872 2.467561 3.746626 0.000000 5.192761 6.483947 2.392655 2.380255 2.492728 4.347557 5.144797 2.961968 3.712446 4.889767 1.351985 0.000000 1.426226 3.404173 8.078439 7.523266 4.456077 2.378145 3.232829 3.218490 4.965035 4.466504 5.562086 5.723098 0.000000 4.203954 1.426249 9.235591 9.687520 4.958544 3.674965 2.378260 4.792812 4.091173 2.696798 6.373993 7.408099 4.750914 0.000000 6.652743 7.931558 1.226114 1.376090 3.844174 5.825845 6.580427 4.435961 4.913292 6.196965 2.465916 1.487335 7.159162 8.794555 0.000000 2.582951 4.523378 4.930253 4.730770 2.176926 2.131556 3.385873 1.086713 3.414641 3.875889 2.721597 2.705567 3.263560 5.753728 4.115129 0.000000 5.239449 4.523252 5.093024 6.070848 2.165680 3.877152 3.394667 3.408093 1.087460 2.144613 2.701524 4.017302 6.022325 4.698908 4.971761 4.327656 0.000000 4.581543 2.687270 7.299718 8.024826 3.369803 3.424371 2.194553 3.872457 2.108493 1.084549 4.575523 5.794086 5.320885 2.393922 7.017851 4.958892 2.396991 0.000000 5.751215 6.153742 2.645651 3.913156 2.160858 4.559155 4.815751 3.394743 2.660087 4.041891 1.088218 2.107720 6.534537 6.731630 2.656357 3.757245 2.457575 4.678381 0.000000 4.678283 6.348953 3.282458 2.568553 2.793778 4.069933 5.080503 2.749720 4.129522 5.104530 2.143174 1.084424 5.037790 7.416445 2.198723 2.179678 4.647384 6.094612 3.092066 0.000000 2.081388 2.973566 8.616664 8.101544 4.739908 2.685320 3.078206 3.702302 4.972971 4.270331 5.951199 6.261708 1.094590 4.156912 7.715020 3.996899 5.978040 4.966652 6.850499 5.667854 0.000000 2.079769 4.178348 7.490536 6.692157 4.258690 2.689973 3.718648 3.064363 4.972757 4.751326 5.153672 5.106530 1.094619 5.491400 6.478974 2.891736 5.982574 5.676763 6.184274 4.312477 1.794241 0.000000 2.051125 4.095962 8.887403 8.254372 5.430605 3.282218 4.132993 4.120486 5.983245 5.440144 6.491412 6.555827 1.093448 5.428383 7.954190 4.001324 7.054558 6.266895 7.484661 5.793208 1.777514 1.777462 0.000000 4.701890 2.094154 9.119461 9.827396 5.005549 4.036489 2.719890 5.012203 4.019956 2.707671 6.358489 7.495632 5.486490 1.095328 8.817469 6.006016 4.493286 2.214899 6.575964 7.632278 5.037967 6.207885 6.164381 0.000000 4.702032 2.094055 9.213750 9.588304 5.005252 4.036698 2.720325 5.012108 4.019661 2.707799 6.358271 7.403131 5.047515 1.095306 8.749867 6.012112 4.492322 2.214705 6.669240 7.446610 4.321465 5.644739 5.829362 1.820259 0.000000 4.683493 2.037718 10.277420 10.662868 5.972645 4.431538 3.273095 5.667318 5.171715 3.777252 7.406483 8.392009 5.093420 1.095075 9.804751 6.558030 5.793759 3.471022 7.803108 8.327491 4.416266 5.951771 5.598344 1.759173 1.759110 0.000000 6.864524 8.521517 3.213770 1.015296 4.854374 6.315743 7.258526 5.032651 6.030213 7.136123 3.815831 2.547811 6.969138 9.521554 2.107252 4.464089 6.277871 8.032752 4.362643 2.328196 7.548358 6.058138 7.660513 9.771123 9.404354 10.449539 0.000000 8.250205 9.751752 2.587468 1.014738 5.779166 7.580085 8.427700 6.216379 6.853363 8.110617 4.467492 3.333107 8.520110 10.660538 2.085923 5.722696 6.880620 8.929528 4.644094 3.572525 9.103094 7.670420 9.230781 10.773795 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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 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 -18.80103 -18.77163 -18.72159 -14.01262 -9.99405 -9.96809 -9.95938 -9.95449 -9.94011 -9.91103 -9.90889 -9.90713 -9.90673 -9.90504 -9.89997 -1.00397 -0.97562 -0.95576 -0.82622 -0.79662 -0.73337 -0.69923 -0.68613 -0.65326 -0.63163 -0.58722 -0.56441 -0.53670 -0.51014 -0.49714 -0.48127 -0.46432 -0.45112 -0.43635 -0.43511 -0.41068 -0.40935 -0.40442 -0.39335 -0.38222 -0.36736 -0.35725 -0.35243 -0.34423 -0.32709 -0.32137 -0.30433 -0.29873 -0.28111 -0.24700 -0.22518 -0.22289 -0.21938 -0.19929 -0.18647 -0.07483 -0.04074 0.00055 0.03592 0.04481 0.06295 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|27 H 1S|2S|28 H 1S|2S 1.13215 0.85961 0.93040 0.88810 1.32583 1.03740 1.12719 0.42890 0.19127 0.34876 1.13221 0.85946 0.93983 0.88121 1.02219 1.15333 1.29651 0.18623 0.29570 0.45261 1.13244 0.85927 0.97127 0.83266 1.27216 1.07018 1.06754 0.40272 0.28484 0.34235 1.15913 0.83129 0.82762 0.71857 0.98922 1.04641 1.11154 0.21764 0.30346 0.41971 1.17428 0.81391 0.75825 0.36886 0.92291 0.92101 0.80266 -0.13909 -0.36389 0.17394 1.17430 0.81387 0.76563 0.29081 0.93557 0.81195 0.84284 -0.02058 -0.03737 0.18776 1.17434 0.81386 0.77662 0.27270 0.77798 0.96632 0.83984 -0.01177 -0.00350 0.18708 1.17431 0.81391 0.74987 0.55957 0.92294 0.93543 0.78966 0.15717 0.19514 0.23299 1.17434 0.81396 0.74905 0.57457 0.92920 0.93212 0.77295 0.15886 0.14253 0.22896 1.17426 0.81404 0.74616 0.52559 0.93852 0.91863 0.80896 0.04395 0.11232 0.27779 1.17441 0.81390 0.76167 0.52993 0.92470 0.96299 0.72331 0.03515 0.14064 0.21299 1.17433 0.81406 0.75160 0.53341 0.90378 0.93259 0.79998 0.06014 0.11908 0.27550 1.17431 0.81432 0.74884 0.67047 0.96724 0.87650 0.81498 0.18421 0.15260 0.12576 1.17427 0.81429 0.74878 0.68053 0.90676 0.79960 0.96235 0.19704 0.10589 0.17497 1.17450 0.81407 0.79266 0.20222 0.91923 0.81477 0.77950 0.14254 0.06448 0.10987 0.51635 0.22395 0.51934 0.23697 0.51919 0.22740 0.51588 0.21802 0.52184 0.25885 0.51808 0.25442 0.51964 0.27065 0.51710 0.24664 0.51599 0.25600 0.51653 0.26096 0.51610 0.23046 0.49627 0.19196 0.49252 0.17936 -2.8506 1.4424 -4.3587 5.4041 -84.2730 -75.0619 -91.8060 22.8431 -5.4942 -3.6481 -0.5594 8.6517 -8.0923 22.8431 -5.4942 -3.6481 -48.4220 4.1823 8.2485 -14.1802 43.4415 -75.7496 3.4839 1.3788 -14.4874 0.2439 -4398.2357 -939.9636 -187.9072 532.3186 -261.6840 -34.2259 -7.6741 -4.1899 3.3023 -874.8724 -846.4371 -209.3746 -37.6339 -8.7873 15.6797 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 0 194.12259999999992 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839717 0.000000 7.668853 8.606737 0.000000 7.392746 9.047618 2.322247 0.000000 3.721810 4.261326 4.352174 4.977548 0.000000 1.405236 2.412792 6.682118 6.779863 2.472700 0.000000 2.502756 1.401677 7.205934 7.704230 2.862191 1.435111 0.000000 2.393149 3.701534 5.328188 5.386283 1.424810 1.403994 2.451842 0.000000 4.231028 3.760297 5.126578 6.175111 1.420858 2.829225 2.450593 2.436348 0.000000 3.769673 2.489604 6.522760 7.429344 2.466058 2.458756 1.415069 2.816496 1.408992 0.000000 4.935577 5.726853 2.890206 3.692207 1.465921 3.830455 4.327340 2.544261 2.486283 3.790979 0.000000 5.320227 6.665432 2.440529 2.432944 2.545036 4.491382 5.300034 3.089278 3.787822 5.002276 1.367249 0.000000 1.478225 2.937162 8.808158 8.525280 4.823257 2.469683 3.115145 3.578429 5.151419 4.461899 6.073736 6.486028 0.000000 4.303891 1.467127 9.379524 10.096118 5.153814 3.752575 2.454106 4.903331 4.287999 2.880800 6.578595 7.671685 4.302889 0.000000 6.803215 8.098800 1.272397 1.393269 3.883436 5.974534 6.715755 4.575213 4.948475 6.268949 2.478186 1.490792 7.955674 9.033543 0.000000 2.547321 4.545376 5.258858 4.850183 2.202425 2.133774 3.425048 1.094442 3.443888 3.910226 2.814419 2.840839 3.742346 5.847890 4.297469 0.000000 5.326806 4.652881 4.847604 6.280126 2.177745 3.925237 3.439213 3.432434 1.096021 2.169467 2.685287 4.051922 6.224510 4.932988 4.947743 4.359714 0.000000 4.675069 2.763832 7.222040 8.336947 3.448617 3.455944 2.182034 3.910328 2.165692 1.093925 4.651473 5.934947 5.202330 2.557170 7.111833 5.004134 2.483658 0.000000 5.877724 6.287643 2.490449 3.980296 2.193543 4.665924 4.899305 3.500069 2.660889 4.068361 1.100439 2.090951 6.973931 6.943205 2.605889 3.895904 2.388926 4.731956 0.000000 4.779713 6.554099 3.389332 2.614349 2.851684 4.215385 5.270032 2.854505 4.246446 5.267137 2.156780 1.098159 5.939103 7.711226 2.230072 2.236282 4.739488 6.290243 3.091433 0.000000 2.138431 2.267818 9.390233 9.321125 5.195649 2.800704 2.917290 4.115508 5.229386 4.276645 6.562101 7.153629 1.101906 3.463833 8.635667 4.509154 6.259821 4.819069 7.364087 6.723395 0.000000 2.132379 3.459718 8.580796 8.299721 4.788527 2.766710 3.430320 3.632512 5.164278 4.606646 5.945632 6.322169 1.107445 4.751881 7.743091 3.751612 6.190275 5.360578 6.824425 5.798418 1.811006 0.000000 2.055913 3.841614 9.483683 8.966808 5.670429 3.339449 4.108708 4.328435 6.124367 5.481070 6.838762 7.091853 1.100550 5.170195 8.539466 4.269771 7.211901 6.233113 7.801671 6.412893 1.810982 1.806475 0.000000 4.767767 2.130851 9.217813 10.060245 5.150587 4.083233 2.758205 5.080075 4.174758 2.851968 6.506075 7.649647 5.048718 1.106500 8.951803 6.062916 4.691336 2.365710 6.775978 7.774390 4.304311 5.579219 5.883460 0.000000 4.855751 2.134968 9.333546 10.201007 5.243536 4.148117 2.794434 5.170585 4.238860 2.880409 6.612451 7.773907 4.744384 1.106906 9.079379 6.162727 4.746959 2.342545 6.870919 7.906868 3.942557 4.955434 5.704502 1.810839 0.000000 4.715648 2.048720 10.413348 11.024561 6.135194 4.459555 3.327741 5.728543 5.354886 3.952394 7.581235 8.616908 4.467833 1.099633 10.012582 6.590556 6.029443 3.651109 7.999426 8.572262 3.470555 5.007273 5.184232 1.805198 1.805290 0.000000 6.980783 8.903955 3.246695 1.018080 5.071263 6.549850 7.618912 5.204365 6.385947 7.532712 3.978862 2.616014 8.086954 10.054779 2.121157 4.491536 6.656052 8.510295 4.503449 2.351557 8.955516 7.879857 8.422088 10.079320 10.227220 10.922178 0.000000 8.411343 10.021364 2.539455 1.019082 5.890743 7.779271 8.664493 6.380929 7.018182 8.316809 4.536361 3.366410 9.538719 11.033425 2.078685 5.868068 7.017151 9.183188 4.650449 3.632227 10.332820 9.292684 9.977833 10.967625 11.109943 11.981219 1.758672 0.000000 1.3414179 0.2378400 0.2041508 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= 171 172 172 172 172 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 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= 6786 NPrTT= 34807 LenC2= 5974 LenP2D= 19769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.70D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.175341664269 -706.136137188226 0.039204476044 -706.337382208484 -0.201245020258 -706.367236469610 -0.029854261127 -706.443806273724 -0.076569804114 -706.447358248813 -0.003551975090 -706.448070902001 -0.000712653188 -706.448216863349 -0.000145961348 -706.448222289282 -0.000005425933 -706.448252870139 -0.000030580857 -706.448252805666 0.000000064474 -706.448253025002 -0.000000219336 -706.448253068937 -0.000000043935 -706.448253079647 -0.000000010710 -706.448253081007 -0.000000001360 -706.448253081046 -0.000000000039 -706.448253081064 -0.000000000018 -706.448253081 17 7.041713561932e+02 -3.519432943063e+03 1.174430872041e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12150995e+00 5.67473593e-01 -1.71483601e+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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012990437 0.018446467 0.031481635 -0.019078497 0.029348951 0.005250890 0.030025423 -0.045889052 0.025588361 0.014306610 0.013608271 -0.008568406 0.022923389 -0.000666398 0.000102646 0.016077469 0.002007300 -0.004122116 -0.005199021 -0.025652192 -0.006140765 -0.011946457 0.008150120 0.000884211 -0.005331369 -0.008202533 0.000457978 0.016793092 -0.016221502 -0.003213366 -0.004237759 -0.003382297 0.002239928 0.008812887 -0.002048423 -0.001267084 -0.005153629 0.008917607 -0.010864574 -0.020667436 -0.005120516 -0.001523347 -0.031769827 0.034700169 -0.018214355 0.002590237 0.003328154 0.001973436 0.004698245 -0.003817926 -0.000679321 -0.007161924 -0.000988127 -0.000327232 0.006885275 -0.005218831 -0.000101603 -0.005602442 0.007419699 -0.002086491 -0.004765872 -0.002558316 -0.007731574 0.007510919 0.002524959 -0.006897357 -0.002089982 0.003096958 0.004289947 0.004001129 -0.007801747 0.002034862 0.004257364 -0.006413235 -0.005383170 -0.003632771 0.005411715 0.001339680 -0.004052209 0.000257432 -0.000798527 0.004797596 -0.003236706 0.002275713 0.045889052 0.012624862 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.472596789620 -706.472625319218 -0.000028529598 -706.472624995335 0.000000323883 -706.472625483511 -0.000000488175 -706.472625519071 -0.000000035561 -706.472625536687 -0.000000017615 -706.472625537304 -0.000000000618 -706.472625537344 -0.000000000040 -706.472625537339 0.000000000006 -706.472625537 9 7.030921947359e+02 -3.481834520200e+03 1.156389542132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124200202. IVT= 113998 IEndB= 113998 NGot= 2818572288 MDV= 2697144615 LenX= 2697144615 LenY= 2697113198 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= 15576 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 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 -18.809184 -18.781501 -18.717788 -14.013682 -9.995329 -9.977384 -9.967332 -9.963755 -9.938162 -9.920191 -9.916910 -9.913291 -9.913241 -9.909747 -9.905539 -0.986054 -0.952903 -0.929117 -0.816094 -0.786842 -0.726584 -0.691982 -0.683542 -0.650895 -0.622371 -0.584552 -0.559343 -0.533623 -0.503691 -0.490266 -0.478579 -0.457935 -0.444258 -0.430659 -0.427001 -0.404878 -0.401793 -0.400502 -0.386171 -0.379360 -0.358616 -0.355657 -0.348742 -0.342559 -0.325020 -0.315112 -0.305691 -0.302501 -0.286439 -0.246754 -0.244706 -0.218325 -0.209007 -0.192978 -0.187748 -0.083955 -0.041001 -0.007472 0.020538 0.049029 0.056389 0.059399 0.079922 0.089962 0.099478 0.107710 0.120640 0.124934 0.131527 0.139792 0.155996 0.158813 0.164998 0.173052 0.182282 0.185384 0.192653 0.206099 0.209666 0.222034 0.233208 0.237005 0.244029 0.253664 0.263129 0.270544 0.276064 0.292097 0.295758 0.299631 0.307953 0.308536 0.315231 0.324963 0.325240 0.344156 0.361300 0.367301 0.380600 0.388321 0.389613 0.401772 0.405155 0.417955 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2.647553 2.829937 2.798875 2.739040 2.786633 2.998470 2.895825 2.731890 3.253783 2.858217 2.864024 2.951645 5.104824 5.411795 5.391456 57.410930 57.406382 57.390645 57.403721 57.391880 57.405779 57.401717 57.393402 57.399852 57.397589 57.381087 80.074354 105.841892 105.842054 105.845054 7.030921947358D+02 PT1555.700S 2017-04-30T09:45:45.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.269609 -0.219271 -0.235449 -0.624601 0.567159 0.235210 0.206521 -0.530983 -0.476540 -0.360229 -0.279706 -0.364474 -0.529231 -0.564487 0.186159 0.259697 0.243685 0.253415 0.266099 0.219312 0.227500 0.209709 0.236266 0.228010 0.222509 0.253442 0.311769 0.328120 0.00000 -9.97738 -9.96733 -9.96376 -9.93816 -9.92019 -9.91691 -9.91329 -9.91324 -9.90975 -9.90554 -0.98605 -0.95290 -0.92912 -0.81609 -0.78684 -0.72658 -0.69198 -0.68354 -0.65090 -0.62237 -0.58455 -0.55934 -0.53362 -0.50369 -0.49027 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1.20796 1.26344 1.28386 1.31442 1.33469 1.43206 1.43962 1.69449 1.73972 1.77889 22.25459 22.45144 22.50163 22.51370 22.52256 22.56562 22.61461 22.64820 22.72346 22.74673 22.78500 31.45884 41.54381 41.55652 41.56855 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 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 -18.80918 -18.78150 -18.71779 -14.01368 -9.99533 -9.97738 -9.96733 -9.96376 -9.93816 -9.92019 -9.91691 -9.91329 -9.91324 -9.90975 -9.90554 -0.98605 -0.95290 -0.92912 -0.81609 -0.78684 -0.72658 -0.69198 -0.68354 -0.65090 -0.62237 -0.58455 -0.55934 -0.53362 -0.50369 -0.49027 -0.47858 -0.45794 -0.44426 -0.43066 -0.42700 -0.40488 -0.40179 -0.40050 -0.38617 -0.37936 -0.35862 -0.35566 -0.34874 -0.34256 -0.32502 -0.31511 -0.30569 -0.30250 -0.28644 -0.24675 -0.24471 -0.21833 -0.20901 -0.19298 -0.18775 -0.08396 -0.04100 -0.00747 0.02054 0.04903 0.05639 0.05940 0.07992 0.08996 0.09948 0.10771 0.12064 0.12493 0.13153 0.13979 0.15600 0.15881 0.16500 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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 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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|27 H 1S|2S|28 H 1S|2S 1.13232 0.85942 0.94173 0.90760 1.18613 1.06253 1.18065 0.33409 0.27942 0.40714 1.13232 0.85937 0.94351 0.90403 0.98999 1.13515 1.30599 0.19940 0.32664 0.47825 1.13252 0.85922 0.97240 0.85394 1.27911 1.05405 1.04438 0.44211 0.25610 0.38974 1.15915 0.83128 0.82594 0.73359 0.98140 0.97444 1.17883 0.21848 0.18325 0.54710 1.17434 0.81396 0.75595 0.40916 0.91154 0.91128 0.79038 -0.12753 -0.39677 0.20670 1.17440 0.81393 0.76535 0.34289 0.92944 0.78472 0.82938 -0.05234 -0.00814 0.20600 1.17444 0.81394 0.77252 0.32823 0.75514 0.95034 0.83002 -0.03024 -0.02402 0.20796 1.17434 0.81394 0.74788 0.58284 0.91158 0.93850 0.77683 0.16164 0.15665 0.24295 1.17438 0.81399 0.74989 0.58225 0.91634 0.93210 0.76144 0.13554 0.13021 0.24357 1.17430 0.81408 0.74449 0.54176 0.92878 0.91017 0.80282 0.05238 0.09430 0.28119 1.17444 0.81392 0.76091 0.55006 0.91724 0.95970 0.71581 -0.00235 0.16019 0.21463 1.17435 0.81406 0.74899 0.54694 0.89653 0.92647 0.79742 0.05424 0.12199 0.27526 1.17437 0.81432 0.74823 0.68992 0.83818 0.93322 0.85572 0.13464 0.18505 0.14821 1.17435 0.81430 0.74878 0.68928 0.86754 0.79738 0.96858 0.17205 0.11600 0.18705 1.17459 0.81410 0.79249 0.22569 0.90127 0.83786 0.73337 0.12887 0.01252 0.16244 0.51262 0.23792 0.51468 0.24750 0.51518 0.24315 0.50856 0.22130 0.51614 0.27639 0.50935 0.23342 0.51267 0.27530 0.51415 0.25456 0.51092 0.25818 0.51152 0.26422 0.51282 0.24079 0.49458 0.19793 0.48883 0.17935 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.291032 -0.274651 -0.283549 -0.633442 0.550985 0.214371 0.221681 -0.507147 -0.439717 -0.344278 -0.264547 -0.356258 -0.521872 -0.535326 0.216805 0.249461 0.237819 0.241670 0.270140 0.207471 0.257232 0.212025 0.231294 0.230903 0.224256 0.246389 0.307495 0.331821 0.00000 -1.65630335e+00 7.14413189e-01 -3.01294275e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2099 1.8159 -0.7658 4.6483 -73.8616 -79.6509 -92.9912 26.0284 7.0319 -3.0240 8.3063 2.5170 -10.8233 26.0284 7.0319 -3.0240 -72.5755 2.8672 43.2837 -26.1823 84.2378 21.9553 -10.3907 -1.2671 5.9496 6.0962 -4466.0639 -964.3740 -147.6506 749.0789 116.0270 117.0686 -11.9342 18.8822 -7.8810 -967.3717 -958.9446 -205.5985 -35.2223 38.1196 23.2907 0 -706.4726255 7.532E-9 3.155E-5 6.1755135,1.8713516,-8.0468652,19.3514547,5.2280168,-2.2483023 C01 [X(C11H13N1O3)] -1.6563033 0.7144132 -0.3012943 @ 0.000017902 0.000029503 0.000095365 0.000081968 0.000063395 0.000001920 -0.000001617 0.000016834 -0.000005388 -0.000045438 -0.000019566 0.000023615 -0.000028535 -0.000060481 0.000022944 0.000000058 -0.000088779 -0.000072605 -0.000053701 0.000075129 0.000013341 0.000000957 0.000041177 0.000001539 0.000034927 0.000003201 -0.000012672 -0.000035784 0.000026545 0.000003388 0.000022489 0.000004529 0.000005686 0.000026960 -0.000009821 0.000004329 -0.000051898 -0.000022781 -0.000081923 -0.000007701 -0.000095538 -0.000012867 0.000007363 0.000007660 0.000005193 -0.000019004 -0.000016593 0.000005733 -0.000005871 0.000000142 0.000000666 0.000026283 -0.000018696 0.000003500 0.000006746 0.000010234 0.000002245 0.000010730 0.000002083 -0.000032864 -0.000010176 -0.000016406 0.000020754 0.000006323 -0.000005416 0.000012406 0.000003416 -0.000003340 0.000000072 -0.000006351 0.000031386 0.000002996 0.000001069 0.000025413 0.000001048 -0.000006511 0.000005817 -0.000000985 0.000017926 0.000005323 0.000001777 0.000007473 0.000009046 -0.000009212 194.12259999999992 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000026884 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9578.inp" -scrdir="/scratch/" chk=000026884-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 000026884 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000109 0.000036 0.016727 0.005251 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.969384e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.8801600104 176 412 176 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.12259999999992 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.839717 0.000000 7.668852 8.606737 0.000000 7.392745 9.047618 2.322247 0.000000 3.721810 4.261326 4.352174 4.977549 0.000000 1.405236 2.412792 6.682118 6.779863 2.472700 0.000000 2.502755 1.401678 7.205933 7.704229 2.862190 1.435111 0.000000 2.393148 3.701534 5.328188 5.386284 1.424810 1.403994 2.451841 0.000000 4.231027 3.760297 5.126577 6.175111 1.420858 2.829225 2.450592 2.436347 0.000000 3.769673 2.489604 6.522760 7.429344 2.466058 2.458757 1.415068 2.816496 1.408992 0.000000 4.935578 5.726854 2.890205 3.692206 1.465922 3.830455 4.327340 2.544261 2.486284 3.790980 0.000000 5.320227 6.665433 2.440529 2.432943 2.545037 4.491383 5.300034 3.089278 3.787822 5.002277 1.367249 0.000000 1.478225 2.937163 8.808157 8.525280 4.823256 2.469683 3.115145 3.578429 5.151418 4.461898 6.073736 6.486028 0.000000 4.303891 1.467128 9.379525 10.096119 5.153814 3.752576 2.454107 4.903331 4.287999 2.880800 6.578596 7.671686 4.302889 0.000000 6.803215 8.098801 1.272397 1.393269 3.883437 5.974535 6.715754 4.575214 4.948475 6.268950 2.478186 1.490792 7.955674 9.033544 0.000000 2.547320 4.545376 5.258858 4.850183 2.202426 2.133774 3.425048 1.094443 3.443888 3.910227 2.814420 2.840840 3.742346 5.847891 4.297469 0.000000 5.326806 4.652881 4.847604 6.280125 2.177745 3.925237 3.439212 3.432434 1.096021 2.169467 2.685287 4.051922 6.224510 4.932988 4.947743 4.359714 0.000000 4.675069 2.763832 7.222040 8.336947 3.448617 3.455945 2.182034 3.910328 2.165693 1.093925 4.651473 5.934948 5.202330 2.557170 7.111833 5.004135 2.483658 0.000000 5.877724 6.287644 2.490448 3.980295 2.193543 4.665924 4.899305 3.500069 2.660889 4.068362 1.100438 2.090951 6.973931 6.943206 2.605888 3.895903 2.388926 4.731957 0.000000 4.779713 6.554100 3.389332 2.614349 2.851685 4.215385 5.270031 2.854505 4.246446 5.267137 2.156780 1.098159 5.939104 7.711227 2.230072 2.236282 4.739488 6.290244 3.091433 0.000000 2.138431 2.267819 9.390233 9.321124 5.195648 2.800704 2.917290 4.115508 5.229386 4.276645 6.562102 7.153629 1.101906 3.463834 8.635668 4.509154 6.259821 4.819069 7.364087 6.723395 0.000000 2.132379 3.459718 8.580796 8.299720 4.788527 2.766709 3.430320 3.632512 5.164277 4.606646 5.945632 6.322169 1.107444 4.751881 7.743091 3.751612 6.190274 5.360578 6.824425 5.798418 1.811005 0.000000 2.055913 3.841614 9.483683 8.966808 5.670429 3.339449 4.108708 4.328435 6.124367 5.481069 6.838763 7.091853 1.100550 5.170195 8.539467 4.269771 7.211901 6.233113 7.801670 6.412894 1.810981 1.806475 0.000000 4.767767 2.130851 9.217813 10.060245 5.150587 4.083233 2.758205 5.080075 4.174757 2.851967 6.506075 7.649647 5.048718 1.106500 8.951803 6.062916 4.691335 2.365710 6.775978 7.774390 4.304311 5.579218 5.883460 0.000000 4.855751 2.134968 9.333546 10.201007 5.243536 4.148118 2.794435 5.170585 4.238860 2.880409 6.612451 7.773907 4.744384 1.106907 9.079380 6.162728 4.746958 2.342545 6.870920 7.906869 3.942558 4.955434 5.704501 1.810840 0.000000 4.715647 2.048720 10.413347 11.024560 6.135194 4.459554 3.327741 5.728543 5.354886 3.952393 7.581235 8.616908 4.467833 1.099632 10.012582 6.590556 6.029443 3.651108 7.999426 8.572262 3.470555 5.007272 5.184232 1.805198 1.805290 0.000000 6.980783 8.903955 3.246695 1.018080 5.071263 6.549850 7.618912 5.204365 6.385947 7.532712 3.978862 2.616013 8.086954 10.054779 2.121158 4.491536 6.656053 8.510295 4.503448 2.351557 8.955516 7.879857 8.422088 10.079320 10.227221 10.922177 0.000000 8.411343 10.021364 2.539456 1.019082 5.890743 7.779271 8.664493 6.380929 7.018182 8.316809 4.536360 3.366410 9.538719 11.033426 2.078685 5.868068 7.017152 9.183188 4.650449 3.632227 10.332819 9.292684 9.977833 10.967625 11.109943 11.981219 1.758673 0.000000 C11H13NO3 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 0 194.12259999999992 AuxInfo=1/0/N:14,13,9,11,10,12,8,5,7,6,15,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:28OOO1NC3C3C3C3C3C3C3C3CCC3HHHHHHHHHHHHH/rB:;;;;s1;s2s6;s5s6;s5;s7s9;s5;s11;s1;s2;s3s4s12;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s14;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3414180 0.2378400 0.2041508 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= 6786 NPrTT= 34807 LenC2= 5974 LenP2D= 19769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 4.70D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 172 172 172 172 172 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -706.209999647498 -706.115440328952 0.094559318546 -706.356896553224 -0.241456224272 -706.374380543327 -0.017483990103 -706.463277982203 -0.088897438876 -706.470982230896 -0.007704248693 -706.472362299649 -0.001380068753 -706.472525380701 -0.000163081052 -706.472539181051 -0.000013800350 -706.472629085171 -0.000089904120 -706.472629053740 0.000000031431 -706.472629294648 -0.000000240907 -706.472629385267 -0.000000090619 -706.472629409202 -0.000000023935 -706.472629412716 -0.000000003514 -706.472629412816 -0.000000000100 -706.472629412835 -0.000000000019 -706.472629412823 0.000000000012 -706.472629413 18 7.030922019772e+02 -3.481834551986e+03 1.156389560585e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094552. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.65D-15 1.15D-09 XBig12= 8.60D+02 2.52D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.65D-15 1.15D-09 XBig12= 2.31D+02 3.69D+00. 84 vectors produced by pass 2 Test12= 7.65D-15 1.15D-09 XBig12= 8.10D-01 9.50D-02. 84 vectors produced by pass 3 Test12= 7.65D-15 1.15D-09 XBig12= 3.32D-04 2.84D-03. 57 vectors produced by pass 4 Test12= 7.65D-15 1.15D-09 XBig12= 5.01D-08 2.92D-05. 6 vectors produced by pass 5 Test12= 7.65D-15 1.15D-09 XBig12= 5.22D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 7.65D-15 1.15D-09 XBig12= 1.23D-15 3.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 401 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.805 -14.013 147.949 0.778 -5.036 67.167 501.959 -33.483 309.227 -1.643 -22.754 102.702 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1233.800S 2017-04-30T09:51:30.000+02:00 -18.80918 -18.78150 -18.71779 -14.01368 -9.99533 -9.97738 -9.96733 -9.96375 -9.93816 -9.92019 -9.91691 -9.91329 -9.91324 -9.90974 -9.90554 -0.98605 -0.95290 -0.92912 -0.81610 -0.78684 -0.72658 -0.69198 -0.68354 -0.65090 -0.62237 -0.58455 -0.55934 -0.53362 -0.50369 -0.49026 -0.47858 -0.45794 -0.44426 -0.43066 -0.42700 -0.40488 -0.40179 -0.40050 -0.38617 -0.37936 -0.35862 -0.35566 -0.34874 -0.34256 -0.32502 -0.31511 -0.30569 -0.30250 -0.28644 -0.24675 -0.24471 -0.21833 -0.20901 -0.19298 -0.18775 -0.08395 -0.04100 -0.00747 0.02054 0.04903 0.05639 0.05940 0.07992 0.08997 0.09948 0.10771 0.12064 0.12494 0.13152 0.13979 0.15601 0.15881 0.16500 0.17305 0.18228 0.18539 0.19265 0.20610 0.20968 0.22203 0.23321 0.23701 0.24403 0.25367 0.26314 0.27055 0.27607 0.29210 0.29575 0.29964 0.30795 0.30853 0.31523 0.32496 0.32524 0.34416 0.36130 0.36730 0.38060 0.38832 0.38962 0.40179 0.40516 0.41797 0.42556 0.43204 0.43514 0.43981 0.46104 0.47078 0.48817 0.50738 0.51671 0.52269 0.52717 0.55251 0.56770 0.59163 0.59903 0.63443 0.64510 0.69771 0.70454 0.71877 0.76356 0.76943 0.78318 0.79599 0.80612 0.82709 0.83287 0.85789 0.85859 0.89417 0.89974 0.91995 0.94275 0.96075 0.96910 0.99241 1.00865 1.03163 1.04535 1.06221 1.07113 1.07445 1.08921 1.12584 1.13220 1.14660 1.18197 1.20795 1.26344 1.28387 1.31442 1.33470 1.43205 1.43963 1.69449 1.73972 1.77890 22.25459 22.45144 22.50163 22.51370 22.52256 22.56562 22.61461 22.64820 22.72346 22.74673 22.78500 31.45884 41.54381 41.55652 41.56855 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.291029 -0.274634 -0.283542 -0.633448 0.550936 0.214334 0.221650 -0.507084 -0.439737 -0.344213 -0.264569 -0.356269 -0.521871 -0.535362 0.216802 0.249465 0.237821 0.241667 0.270157 0.207477 0.257233 0.212027 0.231294 0.230913 0.224271 0.246386 0.307497 0.331826 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 O N C C C C C C C C C C C -0.291029 -0.274634 -0.283542 0.005875 0.550936 0.214334 0.221650 -0.257618 -0.201916 -0.102546 0.005588 -0.148792 0.178684 0.166209 0.216802 0.00000 1.68203312e+00 6.43039551e-01 3.18659562e-01 2.72804794e+02 -1.40134141e+01 1.47948817e+02 7.78030697e-01 -5.03554753e+00 6.71673522e+01 -2.4559 -0.0005 -0.0005 -0.0003 4.6753 10.6077 38.6158 52.3126 68.9423 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.6139 52.2711 68.9301 77.7214 107.4222 125.6657 152.6065 174.5432 190.0800 202.6893 223.7387 253.8118 264.7748 317.3762 356.6347 393.6007 449.9978 468.4626 474.7768 493.3822 504.0648 553.5945 594.7612 608.8266 631.1820 703.2680 713.3498 739.7152 751.8255 810.1535 871.6462 894.0405 900.1206 921.1646 935.6869 981.9131 999.7356 1011.5856 1044.1484 1111.0175 1113.1273 1116.3718 1145.4769 1157.1484 1177.4417 1210.7157 1235.5481 1253.9365 1265.2017 1311.8941 1361.6901 1382.9507 1414.4336 1435.0835 1443.8064 1457.3125 1467.7111 1472.9197 1481.5285 1496.0917 1566.9727 1572.8384 1611.8130 1620.5158 1657.2056 2967.2068 2974.8332 3058.9030 3083.6916 3096.8412 3110.5198 3127.4709 3128.8427 3135.9572 3158.8659 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