Gaussian 09 GINC-KIMIK2023 CBGUSER 000240574 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 298.11749999999984 0 1 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6443.inp" -scrdir="/scratch/" chk=000240574.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000240574 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 79 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 16 17 17 17 14 15 17 6 10 18 10 15 15 16 7 8 9 11 12 19 13 20 14 21 22 23 13 24 25 16 26 27 28 29 1.876 1.753 1.7997 1.4424 1.3791 1.0252 1.3838 1.3585 1.3708 1.3588 1.4176 1.4032 1.401 1.4937 1.3965 1.0918 1.3978 1.0895 1.4289 1.0995 1.0991 1.1006 1.3969 1.0889 1.0888 1.3981 1.0993 1.1001 1.0977 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 15 6 6 10 10 15 3 3 7 6 6 9 6 6 12 7 7 13 3 3 4 7 7 7 21 21 22 8 8 13 9 9 12 1 1 10 2 2 4 5 5 14 2 2 2 27 27 28 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 10 18 18 15 16 7 8 8 9 11 11 12 19 19 13 20 20 4 14 14 21 22 23 22 23 23 13 24 24 12 25 25 10 16 16 4 5 5 14 26 26 27 28 29 28 29 29 104.0688 124.8331 115.5019 119.3451 116.6016 116.3423 118.5681 120.6779 120.6962 118.3764 121.5691 120.0545 119.6994 120.1809 120.1175 120.9469 119.5474 119.5048 121.0518 119.2455 119.7025 112.2252 111.6878 111.7645 106.5569 106.2883 107.9908 120.1782 119.6768 120.1447 120.1 119.8219 120.0781 118.396 122.6768 118.9269 118.8294 114.3569 126.8136 121.6117 116.5731 121.8152 112.0877 111.9783 107.8492 107.0444 108.7723 109.0406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 17 17 15 15 15 10 10 18 18 6 6 18 18 15 15 10 10 16 16 15 15 3 3 8 8 3 3 7 7 6 6 11 11 6 6 6 9 9 9 6 6 19 19 7 7 20 20 3 3 4 4 8 8 24 24 1 1 10 10 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 17 17 17 6 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 16 4 5 27 28 29 7 8 7 8 4 14 4 14 3 14 2 5 2 4 14 26 9 11 9 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 12 25 12 25 1 16 1 16 9 25 9 25 5 26 5 26 0.8119 -179.0996 54.7758 -65.5487 174.4807 -137.1424 45.6022 36.2918 -140.9636 -1.6019 178.563 -174.8024 5.3625 179.8733 -0.2923 -179.51 0.3893 179.7623 -0.1409 -0.2042 179.8824 -176.7104 3.3084 0.5444 -179.4367 177.0599 -3.4706 -0.1368 179.3327 -0.5311 179.8123 179.4504 -0.2063 169.2415 -71.1683 49.9422 -10.7394 108.8508 -130.0387 -0.2963 179.9026 -179.7661 0.4328 0.1107 -179.7889 179.7675 -0.1321 0.0058 179.8244 -179.8316 -0.013 0.3121 -179.7886 -179.8878 0.0116 -179.9152 -0.0064 0.2744 -179.8168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 174 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 29 29 29 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= 8385 NPrTT= 41705 LenC2= 7662 LenP2D= 24973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.61D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00468 0.00631 0.01401 0.01497 0.01524 0.01758 0.01825 0.01910 0.01934 0.01955 0.02031 0.02081 0.02099 0.02106 0.02117 0.02123 0.02125 0.02138 0.02264 0.02659 0.04279 0.07049 0.07241 0.09957 0.10404 0.12853 0.15404 0.15997 0.16000 0.16000 0.16001 0.16009 0.16023 0.16029 0.16101 0.16170 0.16229 0.19637 0.21126 0.22086 0.22505 0.23391 0.23851 0.24309 0.24573 0.25019 0.25072 0.25392 0.25416 0.25855 0.27877 0.29628 0.33146 0.33611 0.33680 0.33755 0.33771 0.33862 0.34092 0.34128 0.34465 0.34889 0.34950 0.35057 0.37925 0.40907 0.41444 0.43053 0.43801 0.44479 0.45044 0.45755 0.46087 0.46400 0.47698 0.48333 0.49393 0.51506 0.52908 0.68927 RFO step: Lambda=-2.83510291D-07. 1 2 3 0.00201242 0.00000407 0.00000000 0.00000189 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.71424 3.43214 3.54974 2.69192 2.60672 1.93612 2.59334 2.56825 2.58147 2.58510 2.70959 2.68147 2.66992 2.87305 2.66521 2.05844 2.67111 2.07211 2.71853 2.08253 2.09579 2.09597 2.66754 2.07067 2.06928 2.64709 2.06771 2.07760 2.07759 2.08106 1.76552 2.30089 2.00325 1.97905 2.06120 2.00855 2.03293 2.15078 2.09947 2.06425 2.11847 2.10047 2.09283 2.07157 2.11878 2.12478 2.06966 2.08874 2.12144 2.09669 2.06506 1.92914 1.95958 1.95995 1.86620 1.86506 1.87882 2.10467 2.08113 2.09739 2.08036 2.09725 2.10558 2.11722 2.08745 2.07851 2.08360 1.98076 2.21883 2.13422 2.03591 2.11305 1.91988 1.91901 1.83788 1.92774 1.92862 1.92887 -0.00342 3.14079 1.06804 -1.05867 -3.13683 3.13022 -0.01271 -0.00931 3.13095 -0.00123 3.14050 3.13832 -0.00313 -3.13965 0.00180 -3.14050 -0.00192 3.13970 0.00097 0.00001 -3.14086 3.14108 -0.00078 0.00078 -3.14108 -3.14053 0.00215 -0.00032 -3.14083 -0.00072 3.14116 3.14114 -0.00016 3.13938 -1.06166 1.05843 -0.00248 2.07966 -2.08343 -0.00022 3.14150 3.14026 -0.00121 0.00019 -3.14106 3.14149 0.00024 -0.00099 3.14049 3.14074 -0.00097 0.00029 3.14154 -3.14143 -0.00018 3.14152 -0.00083 0.00004 3.14088 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00009 0.00004 0.00005 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00004 -0.00009 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00010 0.00005 0.00009 -0.00006 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00013 -0.00024 -0.00036 0.00012 0.00001 -0.00002 0.00004 0.00009 0.00003 -0.00005 -0.00002 0.00002 0.00000 -0.00005 0.00001 -0.00001 0.00003 0.00000 0.00006 0.00002 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00002 0.00003 0.00018 0.00014 -0.00016 0.00002 -0.00001 0.00007 -0.00016 0.00015 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00003 -0.00002 -0.00002 -0.00005 0.00007 0.00004 0.00000 0.00006 0.00006 -0.00014 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00008 -0.00010 0.00004 0.00004 -0.00008 0.00005 -0.00002 -0.00003 0.00021 0.00012 0.00009 -0.00015 -0.00019 -0.00008 -0.00003 -0.00115 0.00150 0.00147 0.00144 -0.00215 -0.00219 -0.00185 -0.00190 0.00008 0.00027 -0.00022 -0.00002 0.00016 -0.00003 -0.00102 0.00027 0.00072 -0.00051 0.00051 -0.00003 -0.00019 -0.00022 -0.00015 -0.00017 0.00022 0.00038 0.00017 0.00034 0.00004 0.00003 0.00006 0.00005 0.00043 0.00053 0.00054 0.00040 0.00050 0.00052 -0.00008 -0.00013 -0.00025 -0.00030 0.00005 -0.00001 0.00006 0.00000 0.00004 -0.00013 0.00023 0.00006 -0.00003 0.00003 0.00002 0.00008 -0.00049 0.00008 -0.00032 0.00025 0.00024 0.00025 0.00007 -0.00022 0.00001 0.00004 -0.00003 -0.00014 -0.00010 0.00006 -0.00008 -0.00006 0.00001 0.00011 0.00001 0.00003 -0.00001 -0.00001 -0.00009 -0.00002 0.00004 -0.00005 0.00002 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00005 -0.00003 -0.00053 -0.00032 0.00034 -0.00002 -0.00005 -0.00011 0.00025 -0.00027 0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00005 0.00002 -0.00007 0.00005 0.00011 -0.00001 -0.00010 -0.00010 0.00017 -0.00020 -0.00014 0.00027 0.00001 -0.00001 0.00004 -0.00002 -0.00003 0.00006 -0.00003 0.00004 -0.00020 0.00016 -0.00019 -0.00001 0.00021 -0.00010 0.00006 0.00004 -0.00002 0.00015 -0.00018 0.00005 0.00012 -0.00013 -0.00087 -0.00291 -0.00138 -0.00152 -0.00135 0.00468 0.00519 0.00333 0.00384 -0.00153 -0.00108 -0.00018 0.00026 -0.00016 -0.00060 -0.00148 0.00087 0.00175 -0.00049 -0.00014 -0.00023 0.00026 0.00055 -0.00023 0.00005 -0.00024 -0.00054 0.00028 -0.00001 0.00000 0.00002 -0.00028 -0.00027 0.00155 0.00142 0.00141 0.00184 0.00171 0.00171 -0.00010 0.00023 0.00020 0.00053 0.00017 -0.00006 0.00016 -0.00007 -0.00036 -0.00038 0.00008 0.00006 -0.00012 0.00011 -0.00046 -0.00023 0.00031 0.00041 0.00033 0.00043 0.00011 0.00001 -0.00029 -0.00010 0.00001 0.00002 0.00001 -0.00005 -0.00007 0.00001 -0.00010 -0.00004 0.00001 0.00006 0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 -0.00035 -0.00018 0.00018 0.00000 -0.00007 -0.00004 0.00010 -0.00011 0.00002 -0.00001 -0.00005 0.00006 0.00002 -0.00008 0.00006 0.00002 -0.00005 0.00003 0.00008 -0.00006 -0.00002 -0.00006 0.00017 -0.00014 -0.00008 0.00013 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00005 -0.00002 0.00005 -0.00011 0.00006 -0.00015 0.00003 0.00012 -0.00005 0.00004 0.00001 0.00019 0.00028 -0.00008 -0.00010 -0.00007 -0.00021 -0.00090 -0.00406 0.00013 -0.00005 0.00009 0.00254 0.00300 0.00148 0.00194 -0.00145 -0.00081 -0.00040 0.00024 0.00000 -0.00063 -0.00250 0.00115 0.00247 -0.00099 0.00037 -0.00026 0.00007 0.00033 -0.00038 -0.00012 -0.00003 -0.00016 0.00045 0.00032 0.00005 0.00005 -0.00022 -0.00021 0.00198 0.00195 0.00195 0.00225 0.00222 0.00222 -0.00018 0.00010 -0.00005 0.00024 0.00022 -0.00007 0.00021 -0.00007 -0.00032 -0.00051 0.00031 0.00011 -0.00015 0.00014 -0.00044 -0.00015 -0.00018 0.00048 0.00001 0.00067 3.71435 3.43215 3.54944 2.69182 2.60673 1.93614 2.59336 2.56820 2.58140 2.58511 2.70950 2.68143 2.66994 2.87311 2.66523 2.05845 2.67113 2.07210 2.71850 2.08252 2.09580 2.09596 2.66755 2.07070 2.06928 2.64708 2.06771 2.07762 2.07762 2.08106 1.76517 2.30071 2.00343 1.97905 2.06114 2.00851 2.03303 2.15067 2.09949 2.06424 2.11841 2.10053 2.09286 2.07149 2.11884 2.12480 2.06961 2.08878 2.12152 2.09663 2.06503 1.92907 1.95975 1.95981 1.86612 1.86519 1.87881 2.10464 2.08117 2.09738 2.08034 2.09729 2.10555 2.11727 2.08734 2.07857 2.08345 1.98079 2.21895 2.13417 2.03594 2.11307 1.92007 1.91929 1.83780 1.92764 1.92855 1.92866 -0.00432 3.13673 1.06816 -1.05872 -3.13674 3.13276 -0.00971 -0.00783 3.13289 -0.00268 3.13970 3.13792 -0.00289 -3.13965 0.00117 3.14018 -0.00078 -3.14102 -0.00003 0.00038 -3.14112 3.14114 -0.00045 0.00040 -3.14120 -3.14056 0.00199 0.00013 -3.14051 -0.00067 3.14122 3.14092 -0.00038 3.14136 -1.05971 1.06038 -0.00023 2.08188 -2.08121 -0.00040 -3.14159 3.14021 -0.00097 0.00041 -3.14113 -3.14148 0.00017 -0.00130 3.13998 3.14105 -0.00086 0.00014 -3.14151 3.14132 -0.00033 3.14134 -0.00034 0.00006 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000025 0.008189 0.002012 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.031986e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 14 16 17 17 17 14 15 17 6 10 18 10 15 15 16 7 8 9 11 12 19 13 20 14 21 22 23 13 24 25 16 26 27 28 29 1.9655 1.8162 1.8784 1.4245 1.3794 1.0246 1.3723 1.3591 1.3661 1.368 1.4339 1.419 1.4129 1.5204 1.4104 1.0893 1.4135 1.0965 1.4386 1.102 1.109 1.1091 1.4116 1.0958 1.095 1.4008 1.0942 1.0994 1.0994 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 15 6 6 10 10 15 3 3 7 6 6 9 6 6 12 7 7 13 3 3 4 7 7 7 21 21 22 8 8 13 9 9 12 1 1 10 2 2 4 5 5 14 2 2 2 27 27 28 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 17 10 18 18 15 16 7 8 8 9 11 11 12 19 19 13 20 20 4 14 14 21 22 23 22 23 23 13 24 24 12 25 25 10 16 16 4 5 5 14 26 26 27 28 29 28 29 29 101.1566 131.8313 114.7776 113.391 118.0983 115.0817 116.4785 123.2305 120.291 118.2727 121.3791 120.3481 119.9106 118.6922 121.3972 121.7412 118.5826 119.6763 121.5495 120.1315 118.3189 110.5313 112.2759 112.297 106.9251 106.8604 107.6484 120.5886 119.2399 120.1714 119.1959 120.1634 120.6407 121.308 119.6024 119.0897 119.3813 113.4891 127.1294 122.282 116.6489 121.0691 110.001 109.9513 105.3027 110.4514 110.5018 110.5161 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 15 15 15 10 10 18 18 6 6 18 18 15 15 10 10 16 16 15 15 3 3 8 8 3 3 7 7 6 6 11 11 6 6 6 9 9 9 6 6 19 19 7 7 20 20 3 3 4 4 8 8 24 24 1 1 10 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 15 15 17 17 17 6 6 6 6 10 10 10 10 10 10 15 15 15 15 16 16 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 16 16 16 4 5 27 28 29 7 8 7 8 4 14 4 14 3 14 2 5 2 4 14 26 9 11 9 11 12 19 12 19 13 20 13 20 21 22 23 21 22 23 13 24 13 24 12 25 12 25 1 16 1 16 9 25 9 25 5 26 5 -0.1962 179.9538 61.194 -60.6571 -179.7272 179.3485 -0.728 -0.5333 179.3902 -0.0705 179.9376 179.8126 -0.1793 -179.8888 0.1033 180.0624 -0.1102 -180.1085 0.0554 0.0005 -179.9581 179.9704 -0.0448 0.0446 -179.9707 -179.9392 0.1231 -0.0185 -179.9563 -0.0411 179.9755 179.974 -0.0094 179.8735 -60.8285 60.6436 -0.1421 119.1559 -119.372 -0.0125 -180.0054 179.9235 -0.0693 0.0111 -179.9695 -180.0057 0.0137 -0.0566 179.9366 179.9512 -0.0556 0.0164 -180.0031 180.0092 -0.0103 179.9958 -0.0475 0.0025 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11749999999984 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.327860 0.000000 3.027949 5.091271 0.000000 4.144306 2.686159 2.405288 0.000000 4.152317 2.633357 4.181807 2.440616 0.000000 4.440689 5.407450 1.442410 2.916935 5.161578 0.000000 5.118832 6.568136 2.458776 4.147601 6.333567 1.417558 0.000000 5.415118 5.022767 2.472841 2.959852 5.335467 1.403223 2.451402 0.000000 6.499759 7.258333 3.732603 5.091796 7.427657 2.420713 1.400963 2.799852 0.000000 2.847903 3.957472 1.379096 1.383765 2.803068 2.500978 3.654318 3.083120 4.852613 0.000000 4.764264 7.350789 2.890265 4.852547 6.698756 2.541214 1.493727 3.827414 2.507991 4.065504 0.000000 6.733916 5.912162 3.745768 4.193594 6.605616 2.420923 2.818752 1.396464 2.421435 4.444789 4.312369 0.000000 7.197307 6.976913 4.235210 5.115252 7.548464 2.793909 2.435253 2.421257 1.397768 5.174318 3.799066 1.396858 0.000000 1.875999 4.451983 2.422597 2.432253 2.406817 3.784634 4.800384 4.460768 6.099740 1.428862 4.878549 5.839538 6.538265 0.000000 4.575629 1.753038 3.612511 1.358511 1.370845 4.272519 5.479451 4.239342 6.422691 2.333217 6.080531 5.415216 6.399960 2.700218 0.000000 2.882078 3.898109 3.689529 2.790869 1.358813 4.934846 6.021329 5.395369 7.262284 2.434960 6.157575 6.757321 7.580897 1.398138 2.319201 0.000000 7.026970 1.799735 5.014588 2.899418 4.069636 4.829277 5.862359 4.142483 6.236823 4.271975 6.890360 4.677765 5.722676 5.235521 2.801084 5.116144 0.000000 2.501896 5.994201 1.025150 3.324035 4.754088 2.098750 2.666689 3.287226 4.020093 2.082916 2.629484 4.455040 4.745835 2.605495 4.414395 3.993934 6.023344 0.000000 5.342742 4.327625 2.705155 2.509406 4.719951 2.168269 3.440459 1.091778 3.891616 2.876081 4.707304 2.161512 3.410953 4.170576 3.621599 4.912268 3.590257 3.602329 0.000000 7.186325 8.223414 4.612139 6.073308 8.359310 3.411854 2.157608 3.889344 1.089541 5.771958 2.708429 3.405027 2.154282 6.948181 7.388959 8.141077 7.181829 4.749901 4.981100 0.000000 5.762206 8.198070 3.970980 5.806709 7.679881 3.455662 2.163904 4.610063 2.626736 5.112468 1.099477 4.828056 4.019587 5.926928 7.024625 7.174244 7.617462 3.720795 5.576461 2.368249 0.000000 4.374714 7.889313 3.005700 5.267995 6.949610 2.947141 2.156974 4.248960 3.175144 4.261404 1.099063 4.834468 4.404121 4.870296 6.475261 6.229645 7.563237 2.403627 5.042330 3.360486 1.762242 0.000000 4.296260 6.868023 2.772415 4.464717 6.070314 2.811592 2.159115 4.153438 3.299695 3.667274 1.100623 4.831505 4.492462 4.330466 5.560909 5.516541 6.595852 2.548086 4.896190 3.567186 1.760404 1.779481 0.000000 7.550928 6.003783 4.623839 4.689796 7.018467 3.407073 3.907634 2.154412 3.408915 5.147210 5.401226 1.088886 2.159758 6.529998 5.771866 7.318750 4.615952 5.388406 2.483417 4.303690 5.895423 5.904635 5.900261 0.000000 8.278045 7.778463 5.323844 6.106227 8.546664 3.882683 3.417545 3.407818 2.157045 6.245182 4.664268 2.158958 1.088776 7.619572 7.352002 8.637885 6.377659 5.814269 4.309837 2.475822 4.691545 5.270844 5.402097 2.489353 0.000000 3.059265 4.728375 4.603433 3.889420 2.095507 5.924427 6.954316 6.445945 8.241153 3.448959 6.947102 7.820437 8.621730 2.187159 3.307159 1.099270 6.101407 4.739421 5.958642 9.085233 7.950185 6.922221 6.261163 8.389038 9.688189 0.000000 6.801920 2.436819 4.594775 2.752505 4.290593 4.280610 5.133181 3.766981 5.475359 4.019938 6.104031 4.236593 5.084315 5.103396 2.982983 5.175701 1.100056 5.586815 3.498168 6.352203 6.747798 6.874365 5.784157 4.352961 5.747206 6.202850 0.000000 6.954480 2.433677 4.763761 2.894725 4.370470 4.458050 5.578812 3.528784 5.877435 4.176513 6.752071 4.012793 5.209534 5.244735 3.073596 5.285168 1.097716 5.782036 2.838370 6.881391 7.516626 7.342954 6.616610 3.814905 5.849930 6.303132 1.767201 0.000000 8.099596 2.377725 6.094486 3.987485 4.920468 5.826509 6.782876 5.058216 7.021919 5.363160 7.838258 5.394957 6.400506 6.288380 3.752705 6.065525 1.097248 7.105697 4.531160 7.920928 8.498485 8.563096 7.547685 5.178879 6.925184 6.998881 1.786321 1.787406 0.000000 0.3274015 0.2820706 0.1590256 -9.99538 -9.96598 -9.96185 -9.95429 -9.92330 -9.91516 -9.90750 -9.90740 -9.90692 -9.90613 -9.90350 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 1.21247 0.80499 1.33926 0.98350 1.36312 0.49086 0.19038 0.54254 0.01955 0.00931 0.01980 0.74104 1.22736 0.97748 1.00753 1.09135 0.79912 1.79722 1.79000 1.80986 0.21041 0.21160 0.20901 0.69462 0.60006 0.84706 0.48054 0.26729 0.89287 1.15907 0.83117 0.81501 0.76538 0.95441 0.99631 1.18129 0.12875 0.17084 0.48540 1.15967 0.83036 0.87792 0.73806 1.03201 1.00706 0.91136 0.05409 0.09161 0.31685 1.15974 0.83035 0.88757 0.73211 1.12357 0.92570 0.88402 0.24499 -0.10824 0.29403 1.17435 0.81397 0.75951 0.35740 0.83574 0.87164 0.87494 -0.03616 -0.00225 0.06231 1.17434 0.81392 0.75570 0.36990 0.90601 0.87635 0.82226 -0.10505 0.03439 0.05526 1.17435 0.81400 0.75715 0.51161 0.93172 0.87580 0.82405 0.12110 0.09314 0.21464 1.17437 0.81403 0.75370 0.52994 0.90996 0.87977 0.83944 0.15844 0.11621 0.22168 1.17438 0.81410 0.77491 0.20698 0.87159 0.89157 0.79274 -0.02089 -0.06815 0.16817 1.17415 0.81428 0.72207 0.73178 0.94295 0.89904 0.91057 0.27338 0.17461 0.20040 1.17437 0.81412 0.75418 0.52175 0.89826 0.89250 0.83586 -0.00899 0.18663 0.18177 1.17438 0.81413 0.75538 0.51459 0.91585 0.88237 0.82597 0.11686 0.10970 0.13246 1.17431 0.81401 0.73155 0.70022 0.93704 0.77905 0.89699 0.08701 -0.07865 0.31558 1.17437 0.81421 0.77624 0.51702 0.87462 0.90612 0.79679 0.26653 0.04419 0.24486 1.17443 0.81408 0.77199 0.46814 0.94092 0.89559 0.74716 0.13945 0.10589 0.18944 1.17418 0.81434 0.72567 0.81283 0.86139 0.91327 0.96634 0.13045 0.19873 0.26762 0.48561 0.20327 0.51335 0.22347 0.51946 0.24220 0.51189 0.24610 0.51217 0.25528 0.50921 0.24371 0.51893 0.24720 0.51909 0.24872 0.51097 0.23063 0.50368 0.21148 0.50751 0.22371 0.50657 0.24079 -4.2522 -0.7748 0.1926 4.3265 -124.2433 -104.2208 -117.2258 -3.4402 -3.4804 -3.7390 -9.0133 11.0092 -1.9959 -3.4402 -3.4804 -3.7390 -191.6968 64.8320 3.4381 -39.7956 -13.7006 13.2663 -35.6340 15.6790 -3.8782 8.9572 -4517.6025 -2773.7448 -365.1523 -205.3613 -54.8761 41.0057 68.2833 16.3519 56.9965 -1193.5372 -815.4996 -566.9369 -9.9292 28.7483 0.4146 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11749999999984 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474734 0.000000 3.189664 5.151173 0.000000 4.244402 2.750943 2.401477 0.000000 4.223176 2.672546 4.211867 2.440173 0.000000 4.551569 5.607980 1.424502 3.049444 5.279750 0.000000 5.054907 7.041676 2.430332 4.456929 6.584965 1.433854 0.000000 5.678076 5.026447 2.501618 2.964336 5.399905 1.418970 2.474243 0.000000 6.467759 7.799447 3.720904 5.431384 7.720861 2.443619 1.412863 2.818865 0.000000 2.978469 4.023868 1.379415 1.372338 2.832591 2.559890 3.774224 3.126180 4.987252 0.000000 4.485940 7.951501 2.860722 5.226814 7.002164 2.576357 1.520352 3.875235 2.545244 4.204733 0.000000 6.962021 6.077741 3.775515 4.318780 6.758369 2.449181 2.845515 1.410371 2.436631 4.530786 4.365777 0.000000 7.309241 7.403446 4.259483 5.394591 7.812612 2.836299 2.468884 2.451116 1.413491 5.309029 3.856710 1.411602 0.000000 1.965492 4.510705 2.442256 2.413692 2.424954 3.824690 4.834503 4.553180 6.160614 1.438587 4.876223 5.950270 6.644821 0.000000 4.660791 1.816211 3.621269 1.359058 1.366057 4.404199 5.800966 4.256444 6.789630 2.342479 6.481206 5.554962 6.704918 2.695717 0.000000 2.923251 3.945293 3.708112 2.770669 1.367974 5.002086 6.136545 5.479954 7.410555 2.447682 6.269947 6.888712 7.749009 1.400779 2.306905 0.000000 7.152911 1.878439 4.988506 2.921676 4.123708 4.945968 6.312804 3.961033 6.767150 4.274415 7.494721 4.697399 6.096781 5.255847 2.854365 5.153830 0.000000 2.565590 6.009237 1.024551 3.274529 4.703539 2.074183 2.518106 3.377429 3.925544 2.018576 2.351285 4.523343 4.750838 2.526656 4.361049 3.918765 5.984620 0.000000 5.703536 3.966000 2.732790 2.225632 4.634952 2.164291 3.451821 1.089278 3.907967 2.839753 4.738746 2.185494 3.445309 4.258979 3.384572 4.945768 2.887545 3.736951 0.000000 7.059692 8.885730 4.591539 6.468734 8.702871 3.435173 2.163537 3.915377 1.096513 5.918705 2.728057 3.430714 2.176009 6.995203 7.827515 8.299189 7.861260 4.609816 5.004457 0.000000 5.436886 8.990485 3.947275 6.287111 8.103867 3.482975 2.168217 4.642413 2.627388 5.301685 1.102025 4.854864 4.039862 5.964647 7.561794 7.361613 8.427907 3.445183 5.599989 2.343330 0.000000 4.019981 7.923379 2.872789 5.203431 6.775525 2.923860 2.195398 4.260251 3.287251 4.089289 1.109045 4.899044 4.519449 4.577608 6.376596 5.955798 7.623647 2.211658 5.009561 3.497593 1.776529 0.000000 4.007400 7.935373 2.870002 5.210909 6.782467 2.923020 2.195731 4.259566 3.288802 4.091436 1.109139 4.899142 4.520516 4.576535 6.385703 5.958318 7.637420 2.200475 5.008750 3.499963 1.775861 1.790541 0.000000 7.845646 6.025410 4.664175 4.737830 7.127154 3.437791 3.941253 2.167855 3.433635 5.216780 5.461529 1.095753 2.179007 6.655276 5.833157 7.447276 4.413109 5.494104 2.513228 4.341380 5.930305 5.974884 5.974871 0.000000 8.386849 8.258382 5.354254 6.409484 8.842097 3.931301 3.455854 3.445484 2.180013 6.391741 4.724860 2.183403 1.095017 7.737207 7.692224 8.825822 6.815216 5.823590 4.356396 2.506591 4.711349 5.411039 5.412401 2.520399 0.000000 3.036084 4.772512 4.613049 3.864531 2.100312 5.968549 7.011755 6.538221 8.333876 3.452051 6.971336 7.948560 8.758075 2.177477 3.293949 1.094187 6.145231 4.649407 6.035584 9.171590 8.037301 6.583142 6.583785 8.532310 9.843063 0.000000 6.974946 2.479920 4.638516 2.825660 4.339552 4.485978 5.810245 3.469723 6.220473 4.074887 7.021933 4.167809 5.545041 5.158317 3.042881 5.223332 1.099420 5.636202 2.454593 7.304652 7.925063 7.296389 7.084507 3.914852 6.261963 6.246781 0.000000 6.968674 2.479238 4.631934 2.819734 4.334272 4.480571 5.800249 3.474301 6.212122 4.068414 7.007659 4.173062 5.542844 5.152025 3.037169 5.217491 1.099415 5.628516 2.470696 7.293913 7.910189 7.056055 7.294376 3.928419 6.260774 6.241375 1.806134 0.000000 8.229390 2.415197 6.077240 4.013315 4.969391 5.955157 7.283391 4.863716 7.618738 5.372142 8.522551 5.400637 6.811897 6.312978 3.800228 6.104245 1.101248 7.078857 3.832115 8.701690 9.424502 8.672549 8.688290 4.922029 7.416818 7.045530 1.808192 1.808345 0.000000 0.3106871 0.2807694 0.1477693 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= 198 199 199 199 199 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8385 NPrTT= 41705 LenC2= 7597 LenP2D= 24711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.27D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 199 199 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1038.95863201576 -1039.00689983709 -0.048267821333 -1039.17875435347 -0.171854516379 -1039.17909861569 -0.000344262217 -1039.23779002706 -0.058691411373 -1039.24154476775 -0.003754740686 -1039.24183144831 -0.000286680565 -1039.24193142724 -0.000099978922 -1039.24193958548 -0.000008158244 -1039.24193981297 -0.000000227492 -1039.24193993101 -0.000000118041 -1039.24193993305 -0.000000002038 -1039.24193993374 -0.000000000690 -1039.24193993379 -0.000000000053 -1039.24193993378 0.000000000014 -1039.24193993 15 1.026786200672e+03 -4.862093356884e+03 1.580766888443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.67293936e+00 -3.04815464e-01 7.57929500e-02 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 35 16 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001723149 -0.034780185 -0.001125112 0.035947538 0.013893141 0.003123764 -0.013277769 0.016846206 0.003045877 -0.006847963 -0.014078911 -0.000703072 0.004924399 0.005726669 0.000090543 0.008283003 -0.008937825 -0.000248933 0.000934350 -0.000418569 -0.000403340 0.007941324 0.003074190 -0.006101806 -0.005298423 0.000724417 0.001652106 0.003335269 0.004296251 -0.001542243 0.000942681 -0.007381146 0.008845990 0.001886257 0.007919485 -0.005198121 -0.010627679 0.006564307 0.000319201 0.003200864 0.020683915 0.000696076 -0.007649198 -0.022114607 -0.000984854 0.003158899 -0.000600855 0.000491624 -0.028913073 0.008996645 -0.000012048 0.006734249 0.001707624 0.001097012 0.000108875 -0.001393226 0.000339539 -0.002968726 -0.001764274 0.002822268 -0.003080860 0.001344804 -0.000460252 0.000784487 -0.006667781 -0.002160183 0.004113644 -0.001508056 0.000836952 0.000050797 0.003513466 -0.002757657 -0.003762597 0.002843066 -0.000230397 -0.002736359 0.001302633 -0.000145586 0.000916809 -0.001348682 0.001289666 -0.000025437 -0.000419318 -0.002775167 0.003647785 0.001976618 0.000198153 0.035947538 0.008533131 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1039.25494102030 -1039.25498452382 -0.000043503514 -1039.25498414316 0.000000380658 -1039.25498498705 -0.000000843891 -1039.25498513044 -0.000000143385 -1039.25498515773 -0.000000027294 -1039.25498515815 -0.000000000424 -1039.25498515836 -0.000000000206 -1039.25498515835 0.000000000008 -1039.25498516 9 1.026231571199e+03 -4.825747843595e+03 1.562766220434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=218768972. IVT= 144671 IEndB= 144671 NGot= 939524096 MDV= 724999855 LenX= 724999855 LenY= 724958205 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.101409 -14.059287 -14.022033 -14.014491 -10.019460 -10.003728 -9.977924 -9.967266 -9.962435 -9.927654 -9.924692 -9.911807 -9.911536 -9.910112 -9.908070 -9.904490 -7.702497 -5.725848 -5.720178 -5.712092 -0.939272 -0.896417 -0.828555 -0.797266 -0.776509 -0.744397 -0.712894 -0.700688 -0.681137 -0.637747 -0.622646 -0.617064 -0.578665 -0.557307 -0.542966 -0.504794 -0.498764 -0.470016 -0.444181 -0.423311 -0.420044 -0.412000 -0.406583 -0.401166 -0.394594 -0.385463 -0.385137 -0.373190 -0.359562 -0.355933 -0.355775 -0.321706 -0.320459 -0.312626 -0.309927 -0.302172 -0.286552 -0.275494 -0.263730 -0.256765 -0.227739 -0.214906 -0.208525 -0.194205 -0.080515 -0.070545 -0.069283 -0.040732 -0.023089 -0.001283 0.021071 0.031882 0.038007 0.042496 0.063926 0.067255 0.087165 0.098101 0.106067 0.113843 0.124246 0.130905 0.137676 0.143870 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22.624801 22.658764 22.666695 22.694097 22.785994 31.494712 31.500430 31.544990 191.676832 121.096044 22.044371 22.044789 22.045721 15.956407 15.956061 15.955399 15.954832 15.956230 15.955360 15.956135 15.955629 15.955015 15.955578 15.955947 15.953497 18.392614 17.452505 17.461366 17.472698 1.811326 1.904425 2.064795 1.167487 1.365132 1.660683 1.536316 1.636351 1.668163 1.550371 1.634917 1.684463 1.651252 1.642157 1.582549 1.495919 1.613661 1.467404 1.208371 1.402404 1.105522 1.294948 1.377418 1.222871 0.960809 1.000155 1.333365 1.245147 1.194418 1.434033 1.269974 1.002740 1.414413 1.095922 1.440621 1.852001 0.801773 1.310653 1.987211 1.160789 1.161425 1.919933 1.733343 1.571963 1.723717 1.504182 1.717873 1.413530 1.669443 1.942105 1.066675 2.049578 0.318745 0.382440 2.040297 1.170502 1.413218 1.749041 1.213512 1.364031 1.335984 1.133596 1.351059 1.402390 1.454048 1.144370 0.988603 1.298988 1.005465 1.740251 1.666561 1.476923 1.323578 1.300306 1.242694 1.552166 1.330317 1.395469 1.443946 1.302159 1.668532 1.791621 1.322604 1.717601 1.500577 1.339073 1.456377 1.894204 1.665499 1.488020 1.371557 1.759153 1.446818 2.231230 1.716489 1.388991 1.730132 2.181051 2.265442 1.556609 2.102855 2.022454 1.483024 2.164571 2.130861 1.090742 2.202884 2.213665 1.510716 1.364393 2.664669 2.782789 2.239631 1.961369 2.996908 2.627116 2.005065 2.332683 2.252435 2.346923 2.311535 2.319836 3.193372 1.899516 2.239546 2.385503 2.111406 2.898267 2.180163 2.356069 2.374370 2.480648 2.512091 2.916010 2.758559 2.646559 2.875300 2.924580 2.908525 2.961735 2.743672 2.826611 2.699366 2.924833 2.534553 2.763902 2.911763 2.542017 2.684279 2.743602 2.851486 2.604451 2.992451 2.738284 2.820081 2.719719 2.812064 3.802814 3.752697 3.055613 3.535812 3.618680 13.839768 13.880400 13.885744 29.548238 3.786155 57.408340 57.406230 57.399235 57.401276 57.394319 57.407795 57.405043 57.395730 57.391658 57.385094 57.393429 57.383019 80.069822 80.072239 80.069841 495.238672 1.026231571199D+03 PT2824.300S 2018-01-25T03:30:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br S N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.024226 0.345578 -0.487631 -0.018978 0.026164 0.288542 0.296913 -0.317568 -0.397544 0.394601 -0.843224 -0.250449 -0.241688 -0.357091 -0.414935 -0.247090 -0.864828 0.311120 0.263184 0.238339 0.242008 0.232557 0.247082 0.233874 0.232187 0.258401 0.284840 0.268777 0.252634 0.00000 -10.00373 -9.97792 -9.96727 -9.96244 -9.92765 -9.92469 -9.91181 -9.91154 -9.91011 -9.90807 -9.90449 -7.70250 -5.72585 -5.72018 -5.71209 -0.93927 -0.89642 -0.82856 -0.79727 -0.77651 -0.74440 -0.71289 -0.70069 -0.68114 -0.63775 -0.62265 -0.61706 -0.57866 -0.55731 -0.54297 -0.50479 -0.49876 -0.47002 -0.44418 -0.42331 -0.42004 -0.41200 -0.40658 -0.40117 -0.39459 -0.38546 -0.38514 -0.37319 -0.35956 -0.35593 -0.35578 -0.32171 -0.32046 -0.31263 -0.30993 -0.30217 -0.28655 -0.27549 -0.26373 -0.25677 -0.22774 -0.21491 -0.20852 -0.19420 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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|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.10141 -14.05929 -14.02203 -14.01449 -10.01946 -10.00373 -9.97792 -9.96727 -9.96244 -9.92765 -9.92469 -9.91181 -9.91154 -9.91011 -9.90807 -9.90449 -7.70250 -5.72585 -5.72018 -5.71209 -0.93927 -0.89642 -0.82856 -0.79727 -0.77651 -0.74440 -0.71289 -0.70069 -0.68114 -0.63775 -0.62265 -0.61706 -0.57866 -0.55731 -0.54297 -0.50479 -0.49876 -0.47002 -0.44418 -0.42331 -0.42004 -0.41200 -0.40658 -0.40117 -0.39459 -0.38546 -0.38514 -0.37319 -0.35956 -0.35593 -0.35578 -0.32171 -0.32046 -0.31263 -0.30993 -0.30217 -0.28655 -0.27549 -0.26373 -0.25677 -0.22774 -0.21491 -0.20852 -0.19420 -0.08051 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0.90879 0.88657 0.79327 -0.12511 -0.07932 0.20877 1.17434 0.81398 0.75311 0.54014 0.96720 0.89196 0.77215 0.11221 0.05517 0.24009 1.17440 0.81406 0.75383 0.54144 0.92466 0.91552 0.77046 0.14332 0.10077 0.24828 1.17436 0.81411 0.77406 0.21014 0.87017 0.88769 0.80562 0.00180 -0.07198 0.15445 1.17418 0.81427 0.71935 0.75715 0.93892 0.87670 0.91952 0.28812 0.14605 0.20880 1.17441 0.81411 0.75356 0.54286 0.91252 0.93227 0.76191 -0.04204 0.14984 0.24502 1.17440 0.81417 0.75398 0.52434 0.93075 0.90937 0.76919 0.09802 0.04057 0.23793 1.17442 0.81399 0.73447 0.70484 0.92671 0.75512 0.87798 0.08491 -0.00857 0.29067 1.17442 0.81421 0.77224 0.53422 0.87090 0.88630 0.79059 0.25206 0.05241 0.23130 1.17444 0.81407 0.77380 0.46719 0.93471 0.89488 0.75109 0.13672 0.10571 0.18861 1.17427 0.81432 0.72554 0.82138 0.83471 0.90005 0.96064 0.14581 0.20658 0.25385 0.48951 0.18917 0.50931 0.18205 0.51669 0.25294 0.51010 0.24329 0.50712 0.25633 0.50721 0.25710 0.51594 0.25789 0.51569 0.25521 0.51231 0.22380 0.50615 0.21926 0.50600 0.21845 0.50562 0.24503 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br S N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.011403 0.285610 -0.451146 -0.034387 0.024967 0.278370 0.266643 -0.320350 -0.386743 0.379591 -0.843080 -0.244446 -0.252717 -0.354536 -0.378634 -0.241226 -0.837139 0.321320 0.308636 0.230376 0.246614 0.236547 0.235694 0.226169 0.229093 0.263888 0.274591 0.275548 0.249344 0.00000 -1.55408129e+00 -2.99145536e-01 1.41229865e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9501 -0.7604 0.3590 4.0386 -123.6982 -102.7930 -120.9548 -0.8714 -0.0233 -4.0027 -7.8829 13.0224 -5.1395 -0.8714 -0.0233 -4.0027 -217.0553 62.0698 -36.5064 -43.0353 -23.8207 1.0358 -29.3772 7.8983 -17.9610 4.4943 -4878.7065 -2854.0721 -315.1398 -226.3580 142.8670 -34.2853 255.8343 133.7767 328.0304 -1246.2231 -916.0140 -573.5127 82.9708 30.1076 -13.5164 0 -1039.2549852 9.251E-9 3.897E-5 -5.860732,9.6818158,-3.8210838,-0.6478917,-0.0172983,-2.9759367 C01 [X(C12H12Br1N3S1)] -1.5540813 -0.2991455 0.1412299 @ 0.000010999 -0.000003587 0.000003612 -0.000007398 -0.000001614 -0.000041992 0.000019338 -0.000005470 -0.000043650 0.000010996 0.000064573 -0.000105468 -0.000015213 0.000024693 -0.000107402 0.000007587 -0.000011445 0.000019078 -0.000002865 0.000019851 -0.000017283 -0.000020963 -0.000005369 -0.000008190 0.000015294 -0.000020720 0.000014931 -0.000060202 0.000013586 0.000058363 0.000039425 0.000011293 -0.000010481 -0.000022058 -0.000011604 0.000016543 0.000004057 0.000032565 0.000003294 0.000014420 -0.000018549 -0.000008874 -0.000005935 0.000025032 0.000256033 -0.000010481 -0.000026744 0.000066143 0.000030142 -0.000080705 -0.000030821 -0.000008326 -0.000014718 -0.000010106 0.000032713 -0.000019556 -0.000009374 0.000005674 -0.000001382 -0.000002734 -0.000008315 -0.000008308 -0.000019335 0.000005457 -0.000013507 0.000012613 -0.000019963 0.000002313 0.000007079 -0.000000095 0.000008120 -0.000011707 0.000007080 -0.000000480 -0.000014072 0.000003194 -0.000002992 -0.000027674 0.000000739 0.000011780 0.000007703 -0.000017797 0.000028920 0.000001331 -0.000007504 0.000004026 0.000002439 298.11749999999984 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000240574 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C12H12BrN3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.11749999999984 0 1 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7107.inp" -scrdir="/scratch/" chk=000240574-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 000240574 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 79 32 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000271 0.000051 0.046491 0.014392 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.970139e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1197.4950800834 203 463 203 64 64 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11749999999984 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.474734 0.000000 3.189664 5.151173 0.000000 4.244402 2.750943 2.401476 0.000000 4.223176 2.672546 4.211867 2.440173 0.000000 4.551569 5.607980 1.424502 3.049444 5.279750 0.000000 5.054908 7.041676 2.430332 4.456928 6.584965 1.433854 0.000000 5.678075 5.026448 2.501618 2.964336 5.399905 1.418970 2.474243 0.000000 6.467760 7.799447 3.720904 5.431383 7.720862 2.443619 1.412863 2.818864 0.000000 2.978469 4.023867 1.379416 1.372337 2.832591 2.559891 3.774225 3.126180 4.987252 0.000000 4.485940 7.951501 2.860722 5.226813 7.002164 2.576356 1.520352 3.875234 2.545244 4.204733 0.000000 6.962021 6.077741 3.775514 4.318780 6.758369 2.449181 2.845515 1.410371 2.436630 4.530786 4.365777 0.000000 7.309241 7.403446 4.259483 5.394591 7.812613 2.836299 2.468884 2.451116 1.413491 5.309029 3.856710 1.411602 0.000000 1.965492 4.510704 2.442256 2.413692 2.424954 3.824690 4.834503 4.553180 6.160614 1.438587 4.876223 5.950270 6.644821 0.000000 4.660791 1.816210 3.621269 1.359058 1.366058 4.404199 5.800966 4.256444 6.789630 2.342478 6.481206 5.554962 6.704919 2.695717 0.000000 2.923251 3.945292 3.708112 2.770669 1.367974 5.002086 6.136545 5.479954 7.410555 2.447681 6.269947 6.888712 7.749009 1.400779 2.306906 0.000000 7.152911 1.878440 4.988506 2.921676 4.123708 4.945968 6.312805 3.961034 6.767150 4.274415 7.494721 4.697399 6.096782 5.255847 2.854365 5.153830 0.000000 2.565590 6.009237 1.024551 3.274529 4.703539 2.074184 2.518106 3.377429 3.925544 2.018576 2.351285 4.523343 4.750838 2.526656 4.361049 3.918765 5.984621 0.000000 5.703536 3.966000 2.732789 2.225631 4.634952 2.164290 3.451821 1.089279 3.907967 2.839753 4.738746 2.185494 3.445309 4.258979 3.384571 4.945768 2.887545 3.736951 0.000000 7.059692 8.885730 4.591539 6.468733 8.702871 3.435173 2.163536 3.915376 1.096513 5.918705 2.728057 3.430714 2.176009 6.995203 7.827515 8.299189 7.861260 4.609816 5.004457 0.000000 5.436886 8.990485 3.947275 6.287111 8.103867 3.482975 2.168217 4.642412 2.627387 5.301685 1.102025 4.854864 4.039862 5.964647 7.561794 7.361613 8.427907 3.445184 5.599989 2.343329 0.000000 4.019982 7.923379 2.872789 5.203431 6.775525 2.923860 2.195398 4.260251 3.287251 4.089290 1.109045 4.899044 4.519449 4.577608 6.376596 5.955798 7.623647 2.211658 5.009561 3.497592 1.776529 0.000000 4.007400 7.935372 2.870001 5.210908 6.782467 2.923019 2.195731 4.259565 3.288802 4.091436 1.109140 4.899142 4.520516 4.576535 6.385702 5.958318 7.637420 2.200475 5.008750 3.499962 1.775862 1.790541 0.000000 7.845645 6.025411 4.664174 4.737830 7.127155 3.437791 3.941253 2.167855 3.433634 5.216781 5.461528 1.095753 2.179007 6.655276 5.833157 7.447276 4.413110 5.494104 2.513228 4.341379 5.930304 5.974884 5.974871 0.000000 8.386848 8.258382 5.354253 6.409483 8.842096 3.931300 3.455853 3.445483 2.180012 6.391740 4.724859 2.183403 1.095016 7.737207 7.692223 8.825822 6.815216 5.823590 4.356396 2.506591 4.711349 5.411038 5.412400 2.520398 0.000000 3.036085 4.772512 4.613049 3.864531 2.100312 5.968550 7.011756 6.538221 8.333877 3.452051 6.971336 7.948561 8.758076 2.177477 3.293948 1.094187 6.145230 4.649407 6.035584 9.171590 8.037301 6.583143 6.583785 8.532310 9.843063 0.000000 6.974946 2.479921 4.638516 2.825660 4.339553 4.485978 5.810245 3.469724 6.220473 4.074887 7.021933 4.167809 5.545041 5.158317 3.042881 5.223332 1.099420 5.636203 2.454593 7.304652 7.925063 7.296389 7.084507 3.914853 6.261962 6.246781 0.000000 6.968674 2.479238 4.631934 2.819734 4.334272 4.480571 5.800250 3.474302 6.212122 4.068414 7.007659 4.173063 5.542845 5.152025 3.037168 5.217491 1.099415 5.628517 2.470696 7.293913 7.910189 7.056055 7.294376 3.928420 6.260774 6.241374 1.806135 0.000000 8.229391 2.415198 6.077240 4.013316 4.969392 5.955157 7.283391 4.863717 7.618738 5.372142 8.522551 5.400637 6.811897 6.312979 3.800228 6.104245 1.101248 7.078858 3.832115 8.701689 9.424502 8.672550 8.688290 4.922029 7.416817 7.045530 1.808193 1.808345 0.000000 C12H12BrN3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 298.11749999999984 AuxInfo=1/0/N:11,17,13,12,9,8,16,7,14,6,10,15,1,5,3,4,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,16.2/rA:29BrSNN2N2C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s7;s3s4;s7;s8;s9s12;s1s10;s2s4s5;s5s14;s2;s3;s8;s9;s11;s11;s11;s12;s13;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3106871 0.2807693 0.1477693 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= 8385 NPrTT= 41705 LenC2= 7597 LenP2D= 24711. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 203 RedAO= T EigKep= 6.27D-04 NBF= 203 NBsUse= 203 1.00D-06 EigRej= -1.00D+00 NBFU= 203 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= 199 200 200 200 200 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -1038.98174130952 -1039.01850731698 -0.036766007461 -1039.19759622625 -0.179088909272 -1039.17117750415 0.026418722103 -1039.24874371947 -0.077566215323 -1039.25439665628 -0.005652936811 -1039.25483951560 -0.000442859317 -1039.25497935266 -0.000139837058 -1039.25498763920 -0.000008286544 -1039.25498807381 -0.000000434607 -1039.25498821290 -0.000000139092 -1039.25498821656 -0.000000003664 -1039.25498821724 -0.000000000676 -1039.25498821733 -0.000000000091 -1039.25498821733 0.000000000005 -1039.25498822 15 1.026231459231e+03 -4.825747273899e+03 1.562765746368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=218769304. IVT= 145003 IEndB= 145003 NGot= 939524096 MDV= 724999523 LenX= 724999523 LenY= 724957873 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523599 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=218633136. 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= 20706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 89 vectors produced by pass 0 Test12= 9.88D-15 1.11D-09 XBig12= 7.14D+02 1.85D+01. AX will form 89 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.88D-15 1.11D-09 XBig12= 2.02D+02 3.17D+00. 87 vectors produced by pass 2 Test12= 9.88D-15 1.11D-09 XBig12= 1.49D+00 2.16D-01. 87 vectors produced by pass 3 Test12= 9.88D-15 1.11D-09 XBig12= 1.16D-03 4.24D-03. 71 vectors produced by pass 4 Test12= 9.88D-15 1.11D-09 XBig12= 3.01D-07 7.35D-05. 16 vectors produced by pass 5 Test12= 9.88D-15 1.11D-09 XBig12= 2.77D-11 7.42D-07. 2 vectors produced by pass 6 Test12= 9.88D-15 1.11D-09 XBig12= 3.00D-15 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.86D-15 Solved reduced A of dimension 439 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.466 -3.102 260.614 0.052 -0.270 75.469 520.228 -17.098 511.751 0.102 -0.782 115.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1925.600S 2018-01-25T03:39:17.000+01:00 -88.10141 -14.05929 -14.02204 -14.01450 -10.01946 -10.00373 -9.97793 -9.96728 -9.96243 -9.92766 -9.92469 -9.91181 -9.91154 -9.91012 -9.90807 -9.90449 -7.70249 -5.72585 -5.72018 -5.71209 -0.93928 -0.89642 -0.82856 -0.79727 -0.77651 -0.74440 -0.71290 -0.70069 -0.68114 -0.63775 -0.62265 -0.61707 -0.57867 -0.55731 -0.54297 -0.50480 -0.49877 -0.47002 -0.44419 -0.42332 -0.42005 -0.41200 -0.40659 -0.40117 -0.39460 -0.38547 -0.38514 -0.37319 -0.35956 -0.35593 -0.35578 -0.32171 -0.32046 -0.31263 -0.30993 -0.30217 -0.28657 -0.27550 -0.26374 -0.25677 -0.22774 -0.21491 -0.20853 -0.19421 -0.08052 -0.07056 -0.06929 -0.04073 -0.02310 -0.00129 0.02107 0.03188 0.03799 0.04244 0.06392 0.06725 0.08716 0.09809 0.10606 0.11383 0.12423 0.13089 0.13767 0.14386 0.15012 0.15465 0.15805 0.16677 0.16711 0.17833 0.18798 0.19554 0.20375 0.22707 0.23512 0.23658 0.23768 0.24760 0.25703 0.26324 0.27000 0.27786 0.28469 0.28669 0.29858 0.30923 0.31182 0.32496 0.33561 0.33888 0.34832 0.34936 0.35494 0.36251 0.36592 0.36846 0.37256 0.38481 0.38757 0.39826 0.40400 0.40684 0.41350 0.41631 0.43073 0.44354 0.44433 0.45110 0.46051 0.47734 0.49923 0.50383 0.52540 0.52583 0.54248 0.54534 0.55747 0.57514 0.58985 0.59797 0.60342 0.61611 0.61975 0.62984 0.64267 0.66566 0.69415 0.70510 0.71250 0.72956 0.75787 0.81885 0.83240 0.85229 0.86430 0.89629 0.90467 0.92328 0.93718 0.95570 0.95804 0.98556 1.01034 1.03909 1.05669 1.06328 1.06811 1.08032 1.08690 1.11177 1.14198 1.16294 1.20625 1.21128 1.22853 1.24914 1.34971 1.37711 1.40444 1.42662 1.47764 1.55964 5.11293 5.12484 5.19924 7.41668 8.18284 22.29282 22.35241 22.44112 22.53867 22.54644 22.55530 22.58377 22.62479 22.65876 22.66669 22.69409 22.78599 31.49471 31.50042 31.54498 191.67683 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br S N N N C C C C C C C C C C C C H H H H H H H H H H H H 0.011386 0.285503 -0.451218 -0.034270 0.025158 0.278416 0.266658 -0.320523 -0.386679 0.379515 -0.843035 -0.244471 -0.252718 -0.354286 -0.378824 -0.241442 -0.837084 0.321332 0.308682 0.230401 0.246621 0.236548 0.235684 0.226187 0.229104 0.263912 0.274577 0.275526 0.249340 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br S N N N C C C C C C C C C C C C 0.011386 0.285503 -0.129887 -0.034270 0.025158 0.278416 0.266658 -0.011841 -0.156278 0.379515 -0.124182 -0.018284 -0.023614 -0.354286 -0.378824 0.022470 -0.037641 0.00000 1.54945047e+00 -3.52005002e-01 2.90141211e-03 2.67465797e+02 -3.10187722e+00 2.60614371e+02 5.23360253e-02 -2.70351820e-01 7.54693701e+01 -5.7105 -5.1577 0.0016 0.0016 0.0021 4.9035 17.7873 43.1986 61.9390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7326 43.1728 61.9372 70.0364 95.9957 124.4474 160.6307 166.1811 171.7077 190.0367 198.7376 205.6667 260.5470 270.6059 306.5295 319.8984 396.8180 416.0202 428.3915 444.9466 466.1967 532.8523 536.1515 577.2530 635.4597 644.3142 666.6417 678.6349 716.5525 730.3724 760.0422 768.1850 781.3074 835.3558 878.8175 917.2317 931.5597 952.2823 959.6221 978.1051 981.5186 994.4224 994.7692 1042.2274 1043.9083 1109.5061 1166.0309 1172.8706 1186.7219 1192.5186 1254.5344 1284.1247 1300.4991 1328.4468 1348.1608 1367.4417 1396.9587 1424.4956 1431.4924 1439.5989 1447.3896 1457.5885 1477.3210 1481.7550 1490.8210 1515.3790 1563.2366 1601.3863 1621.3819 2953.6047 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