Gaussian 09 GINC-KIMIK2022 CBGUSER 000282859 EM64L-G09RevD.01 26-Mar-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 250.04979999999983 0 1 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25741.inp" -scrdir="/scratch/" chk=000282859.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 000282859 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 79 14 12 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 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 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 2 0 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 (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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 26 27 4 5 16 17 6 7 8 9 10 18 11 19 13 20 14 21 12 22 12 23 15 24 15 25 1.9132 1.4174 1.0095 1.0095 1.5059 1.5066 1.1112 1.1112 1.4034 1.4034 1.4039 1.4039 1.3929 1.0896 1.3929 1.0896 1.3974 1.0888 1.3974 1.0888 1.4114 1.0864 1.4114 1.0864 1.3963 1.0905 1.3963 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 26 4 4 4 5 5 16 3 3 6 3 3 8 4 4 10 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 2 2 10 8 8 15 9 9 15 1 1 13 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 27 5 16 17 16 17 17 6 7 7 8 9 9 10 18 18 11 19 19 13 20 20 14 21 21 12 22 22 12 23 23 10 11 11 15 24 24 15 25 25 13 14 14 116.1907 116.1907 111.9645 110.8269 110.3347 110.3348 110.4234 110.4235 104.3199 120.3435 120.3439 119.312 120.2122 120.2122 119.5754 120.7766 119.8597 119.3637 120.7766 119.8596 119.3638 120.4208 120.0506 119.5275 120.4208 120.0512 119.5268 119.6193 120.0159 120.3558 119.6193 120.0159 120.3557 119.9937 119.9936 119.8918 119.0377 120.097 120.8653 119.0377 120.0966 120.8656 119.2466 119.247 121.5063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 26 26 27 27 5 5 16 16 17 17 4 4 16 16 17 17 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 10 11 10 11 6 7 6 7 6 7 8 9 8 9 8 9 10 18 10 18 11 19 11 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 15 24 15 24 15 25 15 25 2 11 2 11 2 10 2 10 1 14 1 14 1 13 1 13 24.5265 -159.4741 159.473 -24.5275 89.8623 -89.8272 -32.7629 147.5477 -147.5123 32.7982 89.9144 -89.9436 -147.5119 32.63 -32.6594 147.4826 179.6731 -0.4334 -0.6342 179.2592 -179.6731 0.433 0.6342 -179.2597 179.8407 -0.5527 -0.3004 179.3062 -179.8404 0.553 0.3006 -179.306 0.5371 179.4474 -179.3568 -0.4465 -0.5371 -179.4471 179.3573 0.4473 0.0253 179.9324 -179.5833 0.3238 -0.0258 -179.9327 179.5829 -0.324 175.5708 -0.4327 -3.3357 -179.3392 -175.5709 0.4327 3.3354 179.3389 -179.7499 0.2573 0.3438 -179.649 179.7501 -0.2571 -0.3438 179.649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 147 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 32467 LenC2= 5983 LenP2D= 20248. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 6.41D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 147 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00498 0.00679 0.00691 0.01462 0.01485 0.01492 0.01857 0.01964 0.02041 0.02051 0.02075 0.02076 0.02088 0.02096 0.02099 0.02108 0.02125 0.02130 0.02131 0.02133 0.02137 0.02143 0.04861 0.06730 0.10091 0.13348 0.15889 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16013 0.16191 0.18001 0.22000 0.22000 0.22445 0.22705 0.23030 0.23819 0.24991 0.24993 0.24999 0.25000 0.25162 0.31711 0.32457 0.32474 0.32659 0.34726 0.34752 0.34863 0.34900 0.34950 0.35093 0.35237 0.35545 0.39703 0.41357 0.41684 0.41831 0.41951 0.44345 0.44704 0.45212 0.45677 0.45733 0.46054 0.46201 0.46399 0.47073 0.49511 RFO step: Lambda=-7.23884915D-07. 1 2 3 0.00121701 0.00000245 0.00000000 0.00002785 0.00002776 0.00002776 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 3.72161 2.63984 1.91836 1.91836 2.89201 2.89175 2.09064 2.09069 2.67928 2.67934 2.67918 2.67916 2.66162 2.07435 2.66155 2.07433 2.67116 2.07216 2.67119 2.07217 2.69298 2.07355 2.69302 2.07356 2.66271 2.06701 2.66271 2.06701 2.10914 2.10913 2.06468 1.97579 1.90677 1.90705 1.90334 1.90323 1.86438 2.11621 2.11628 2.05042 2.11069 2.11071 2.06157 2.12419 2.08457 2.07442 2.12418 2.08467 2.07433 2.11997 2.08843 2.07478 2.11995 2.08839 2.07484 2.10203 2.09360 2.08755 2.10206 2.09360 2.08752 2.10988 2.10981 2.06347 2.07277 2.10570 2.10471 2.07278 2.10570 2.10470 2.08188 2.08197 2.11932 -0.01643 3.13396 -3.13432 0.01607 1.56253 -1.55298 -0.56206 2.60561 -2.59601 0.57167 1.55937 -1.55952 -2.59730 0.56700 -0.56742 2.59688 -3.11181 0.03316 0.00465 -3.13357 3.11180 -0.03324 -0.00466 3.13349 -3.11508 0.02814 0.00443 -3.13553 3.11506 -0.02781 -0.00446 3.13586 0.00106 -3.13656 3.13930 0.00168 -0.00105 3.13663 -3.13921 -0.00153 -0.00085 -3.13880 3.13913 0.00117 0.00090 3.13893 -3.13943 -0.00140 -3.13978 -0.00676 -0.00215 3.13087 3.13978 0.00675 0.00209 -3.13094 -3.13897 -0.00290 -0.00102 3.13506 3.13895 0.00288 0.00092 -3.13516 -0.00003 0.00047 0.00016 0.00016 0.00006 -0.00001 0.00001 0.00001 0.00003 0.00003 0.00006 0.00006 0.00011 0.00001 0.00011 0.00001 -0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00000 -0.00003 0.00000 0.00008 0.00003 0.00009 0.00003 0.00002 0.00002 -0.00004 0.00008 -0.00003 -0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00003 0.00007 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00004 0.00004 -0.00009 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00003 -0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00030 0.00095 0.00027 0.00027 0.00001 0.00000 0.00009 0.00009 -0.00001 -0.00001 0.00003 0.00003 0.00004 -0.00006 0.00003 -0.00006 -0.00005 -0.00009 -0.00005 -0.00009 0.00000 -0.00007 0.00000 -0.00007 0.00007 0.00004 0.00007 0.00004 -0.00003 -0.00002 -0.00066 -0.00022 0.00027 0.00028 0.00032 0.00032 -0.00103 -0.00005 -0.00005 0.00012 -0.00008 -0.00008 0.00016 -0.00007 -0.00002 0.00009 -0.00007 -0.00002 0.00009 -0.00017 0.00002 0.00015 -0.00017 0.00002 0.00015 -0.00002 0.00005 -0.00003 -0.00002 0.00005 -0.00003 -0.00004 -0.00004 0.00007 0.00022 -0.00019 -0.00002 0.00022 -0.00019 -0.00002 0.00013 0.00013 -0.00025 -0.00290 -0.00345 0.00345 0.00290 0.00027 -0.00020 -0.00020 -0.00067 0.00073 0.00026 0.00004 -0.00002 0.00048 0.00041 -0.00040 -0.00046 -0.00035 -0.00071 0.00010 -0.00026 0.00034 0.00071 -0.00011 0.00026 -0.00019 -0.00045 -0.00013 -0.00040 0.00019 0.00046 0.00013 0.00040 -0.00027 -0.00009 0.00009 0.00027 0.00028 0.00009 -0.00008 -0.00027 -0.00006 0.00002 0.00020 0.00028 0.00007 -0.00002 -0.00020 -0.00028 -0.00011 0.00043 -0.00029 0.00025 0.00010 -0.00044 0.00029 -0.00025 0.00032 0.00027 0.00024 0.00019 -0.00032 -0.00028 -0.00024 -0.00019 -0.00009 0.00024 0.00011 0.00011 0.00015 -0.00005 -0.00003 -0.00003 0.00007 0.00008 0.00008 0.00009 0.00022 0.00006 0.00021 0.00006 0.00000 0.00010 -0.00001 0.00010 -0.00015 0.00004 -0.00015 0.00004 0.00012 0.00006 0.00013 0.00006 -0.00008 -0.00008 0.00013 0.00050 -0.00035 -0.00029 -0.00030 -0.00034 0.00080 -0.00007 -0.00007 0.00012 0.00014 0.00014 -0.00028 -0.00007 -0.00010 0.00017 -0.00007 -0.00009 0.00016 0.00016 -0.00001 -0.00015 0.00016 -0.00001 -0.00015 -0.00015 0.00007 0.00008 -0.00015 0.00007 0.00008 -0.00016 -0.00016 0.00033 0.00010 0.00000 -0.00009 0.00010 -0.00001 -0.00009 0.00012 0.00012 -0.00024 0.00011 -0.00157 0.00162 -0.00005 0.00032 0.00125 0.00061 0.00154 0.00002 0.00094 0.00083 0.00083 0.00050 0.00051 0.00110 0.00111 0.00037 0.00064 -0.00052 -0.00026 -0.00037 -0.00059 0.00052 0.00030 0.00012 0.00050 0.00012 0.00050 -0.00012 -0.00045 -0.00012 -0.00045 -0.00011 -0.00030 -0.00038 -0.00056 0.00012 0.00031 0.00033 0.00052 0.00006 -0.00007 -0.00031 -0.00044 -0.00007 0.00007 0.00026 0.00039 -0.00088 0.00075 -0.00069 0.00093 0.00088 -0.00075 0.00068 -0.00094 -0.00030 -0.00025 -0.00017 -0.00013 0.00030 0.00026 0.00017 0.00012 -0.00039 0.00119 0.00038 0.00038 0.00016 -0.00005 0.00006 0.00007 0.00006 0.00006 0.00012 0.00012 0.00025 0.00001 0.00024 0.00001 -0.00005 0.00002 -0.00006 0.00001 -0.00016 -0.00003 -0.00015 -0.00003 0.00019 0.00010 0.00020 0.00010 0.00008 0.00009 -0.00035 0.00029 -0.00008 -0.00001 0.00003 -0.00002 -0.00024 -0.00012 -0.00012 0.00023 0.00006 0.00006 -0.00012 -0.00014 -0.00012 0.00026 -0.00014 -0.00011 0.00025 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00018 0.00012 0.00005 -0.00017 0.00012 0.00005 -0.00020 -0.00020 0.00040 0.00031 -0.00020 -0.00011 0.00032 -0.00020 -0.00012 0.00025 0.00025 -0.00050 -0.00279 -0.00502 0.00508 0.00285 0.00059 0.00105 0.00042 0.00087 0.00075 0.00121 0.00087 0.00081 0.00098 0.00092 0.00070 0.00065 0.00002 -0.00007 -0.00042 -0.00051 -0.00003 0.00012 0.00041 0.00057 -0.00007 0.00004 -0.00001 0.00010 0.00007 0.00001 0.00001 -0.00005 -0.00038 -0.00039 -0.00029 -0.00029 0.00040 0.00040 0.00024 0.00025 0.00000 -0.00005 -0.00012 -0.00016 0.00000 0.00005 0.00006 0.00011 -0.00099 0.00117 -0.00098 0.00118 0.00098 -0.00118 0.00098 -0.00119 0.00002 0.00002 0.00007 0.00006 -0.00002 -0.00002 -0.00007 -0.00007 3.72122 2.64103 1.91874 1.91874 2.89217 2.89170 2.09071 2.09075 2.67934 2.67940 2.67930 2.67928 2.66188 2.07436 2.66179 2.07434 2.67111 2.07217 2.67113 2.07218 2.69282 2.07352 2.69287 2.07353 2.66290 2.06711 2.66291 2.06712 2.10922 2.10921 2.06433 1.97607 1.90669 1.90703 1.90337 1.90321 1.86414 2.11608 2.11616 2.05065 2.11076 2.11077 2.06145 2.12405 2.08445 2.07468 2.12404 2.08456 2.07458 2.11996 2.08844 2.07478 2.11994 2.08841 2.07484 2.10186 2.09372 2.08760 2.10189 2.09372 2.08757 2.10968 2.10961 2.06387 2.07308 2.10550 2.10460 2.07310 2.10550 2.10459 2.08213 2.08222 2.11882 -0.01922 3.12894 -3.12924 0.01893 1.56312 -1.55193 -0.56164 2.60648 -2.59525 0.57288 1.56024 -1.55871 -2.59632 0.56792 -0.56671 2.59753 -3.11179 0.03309 0.00423 -3.13408 3.11177 -0.03311 -0.00425 3.13406 -3.11515 0.02818 0.00442 -3.13543 3.11513 -0.02780 -0.00445 3.13581 0.00068 -3.13694 3.13901 0.00138 -0.00064 3.13704 -3.13896 -0.00128 -0.00085 -3.13885 3.13901 0.00101 0.00090 3.13898 -3.13937 -0.00129 -3.14078 -0.00558 -0.00314 3.13205 3.14076 0.00557 0.00306 -3.13213 -3.13895 -0.00288 -0.00095 3.13512 3.13893 0.00286 0.00085 -3.13522 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000467 0.000053 0.005590 0.001217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.914460e-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 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 12 26 27 4 5 16 17 6 7 8 9 10 18 11 19 13 20 14 21 12 22 12 23 15 24 15 25 1.9694 1.3969 1.0152 1.0152 1.5304 1.5302 1.1063 1.1063 1.4178 1.4178 1.4178 1.4177 1.4085 1.0977 1.4084 1.0977 1.4135 1.0965 1.4135 1.0965 1.4251 1.0973 1.4251 1.0973 1.409 1.0938 1.409 1.0938 -DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 = 0.0001|-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 12 12 26 4 4 4 5 5 16 3 3 6 3 3 8 4 4 10 4 4 11 5 5 13 5 5 14 6 6 12 7 7 12 2 2 10 8 8 15 9 9 15 1 1 13 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 27 27 5 16 17 16 17 17 6 7 7 8 9 9 10 18 18 11 19 19 13 20 20 14 21 21 12 22 22 12 23 23 10 11 11 15 24 24 15 25 25 13 14 14 120.845 120.844 118.2975 113.2042 109.25 109.2657 109.0535 109.047 106.8211 121.2497 121.2541 117.4801 120.9339 120.9348 118.119 121.7072 119.437 118.8554 121.7064 119.4429 118.8504 121.4654 119.6583 118.8762 121.4643 119.6561 118.8795 120.4376 119.9543 119.6077 120.439 119.9544 119.6062 120.8872 120.883 118.2279 118.761 120.6476 120.5911 118.7616 120.6476 120.5905 119.283 119.2884 121.4279 -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 = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 26 26 27 27 5 5 16 16 17 17 4 4 16 16 17 17 3 3 7 7 3 3 6 6 3 3 9 9 3 3 8 8 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 6 6 22 22 7 7 23 23 8 8 24 24 9 9 25 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 10 11 10 11 6 7 6 7 6 7 8 9 8 9 8 9 10 18 10 18 11 19 11 19 13 20 13 20 14 21 14 21 12 22 12 22 12 23 12 23 15 24 15 24 15 25 15 25 2 11 2 11 2 10 2 10 1 14 1 14 1 13 1 -0.9412 179.5627 -179.5831 0.9208 89.5266 -88.9791 -32.2038 149.2906 -148.7402 32.7542 89.3454 -89.3539 -148.8141 32.4866 -32.5105 148.7902 -178.2938 1.8997 0.2663 -179.5402 178.2933 -1.9044 -0.2667 179.5356 -178.4809 1.6123 0.2541 -179.6527 178.4795 -1.5934 -0.2555 179.6716 0.0608 -179.7115 179.8684 0.0962 -0.0599 179.7158 -179.8634 -0.0877 -0.0486 -179.8402 179.8588 0.0672 0.0514 179.8473 -179.8762 -0.0803 -179.8964 -0.3872 -0.1233 179.3859 179.896 0.3867 0.1195 -179.3897 -179.85 -0.1662 -0.0583 179.6255 179.8486 0.1648 0.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.04979999999983 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.789169 0.000000 6.205843 5.729886 0.000000 6.890323 4.224192 1.505922 0.000000 4.699224 6.403002 1.506628 2.480141 0.000000 7.395951 3.718108 2.524390 1.403376 3.317708 0.000000 7.395369 3.718107 2.524396 1.403377 3.317399 2.422249 0.000000 4.173023 6.916935 2.523842 3.316982 1.403948 4.375747 3.642329 0.000000 4.173029 6.917399 2.523836 3.317239 1.403940 3.643092 4.375685 2.426484 0.000000 8.313122 2.449752 3.808962 2.431068 4.544690 1.392897 2.803315 5.433580 4.857893 0.000000 8.312598 2.449751 3.808965 2.431068 4.544462 2.803315 1.392896 4.857154 5.433673 2.443355 0.000000 8.737312 1.417377 4.314601 2.808679 5.051208 2.423974 2.423974 5.636537 5.636971 1.411441 1.411442 0.000000 2.867149 7.842136 3.810470 4.545111 2.431134 5.432905 4.858934 1.397361 2.804492 6.426790 5.945161 6.651365 0.000000 2.867149 7.842554 3.810471 4.545306 2.431133 4.859713 5.432684 2.804492 1.397367 5.945938 6.426725 6.651742 2.436673 0.000000 1.913206 8.253854 4.292652 5.030782 2.786027 5.618043 5.617516 2.407601 2.407601 6.634775 6.634324 7.090918 1.396341 1.396334 0.000000 6.673811 6.211851 1.111196 2.159992 2.161735 2.682437 3.383429 3.384111 2.681939 4.047297 4.546404 4.814564 4.548733 4.051385 4.794136 0.000000 6.673808 6.211864 1.111196 2.159993 2.161735 3.383302 2.682604 2.682074 3.384002 4.546311 4.047411 4.814569 4.051469 4.548655 4.794136 1.755083 0.000000 7.298122 4.594069 2.729767 2.163143 3.388171 1.089564 3.410985 4.650943 3.341739 2.148413 3.892863 3.409794 5.607519 4.575624 5.559414 2.491507 3.711828 0.000000 7.297076 4.594069 2.729774 2.163144 3.387632 3.410985 1.089565 3.340647 4.650563 3.892863 2.148413 3.409796 4.574444 5.606904 5.558469 3.712033 2.491821 4.313210 0.000000 5.020603 6.834211 2.731116 3.388764 2.165077 4.651368 3.342967 1.088814 3.414865 5.609169 4.572946 5.578159 2.153558 3.893276 3.394448 3.713978 2.493284 5.112242 2.740373 0.000000 5.020603 6.835053 2.731119 3.389222 2.165077 3.343987 4.651611 3.414870 1.088814 4.574004 5.609620 5.578947 3.893276 2.153557 3.394442 2.493039 3.713816 2.741738 5.112181 4.317276 0.000000 8.872366 2.685454 4.676157 3.413638 5.343681 2.152728 3.889598 6.322121 5.427783 1.086356 3.430211 2.173045 7.229465 6.458541 7.275319 4.744259 5.487458 2.470632 4.979118 6.594639 4.979207 0.000000 8.871494 2.685452 4.676163 3.413639 5.343335 3.889598 2.152728 5.426845 6.322058 3.430210 1.086356 2.173045 6.457475 7.229178 7.274588 5.487596 4.744432 4.979117 2.470634 4.977948 6.594968 4.332639 0.000000 2.982098 8.427090 4.683671 5.352560 3.419068 6.329783 5.438548 2.161063 3.895016 7.239600 6.467771 7.301158 1.090528 3.425533 2.168276 5.494702 4.753566 6.600424 4.988930 2.480843 4.983791 8.084104 6.825858 0.000000 2.982108 8.427776 4.683667 5.352848 3.419063 5.439490 6.329687 3.895015 2.161065 6.468790 7.239710 7.301762 3.425537 1.090528 2.168274 4.753429 5.494584 4.990289 6.599912 4.983790 2.480832 6.827232 8.083990 4.327639 0.000000 10.387698 1.009515 6.256075 4.769325 6.978768 4.005143 4.482724 7.631069 7.360689 2.626281 3.314562 2.071505 8.555436 8.314153 8.855495 6.589935 6.809127 4.717104 5.428560 7.626911 7.138474 2.456460 3.644844 9.208523 8.807250 0.000000 10.387420 1.009516 6.256076 4.769325 6.978669 4.482723 4.005143 7.360056 7.631410 3.314561 2.626283 2.071505 8.313505 8.555674 8.855270 6.809182 6.589967 5.428558 4.717106 7.137455 7.627664 3.644843 2.456462 8.806289 9.209024 1.673503 0.000000 1.1539547 0.1557421 0.1523271 -9.91272 -9.90770 -9.90768 -9.90041 -9.89919 -9.89720 -9.89716 -9.89517 -9.89515 -0.84101 -0.80522 -0.77348 -0.75350 -0.70612 -0.68901 -0.67711 -0.65907 -0.60577 -0.56432 -0.55367 -0.53889 -0.52165 -0.47265 -0.46542 -0.45735 -0.42764 -0.41807 -0.41138 -0.39192 -0.38575 -0.38373 -0.37504 -0.37486 -0.34652 -0.33721 -0.33437 -0.32077 -0.30757 -0.30753 -0.29533 -0.27087 -0.25936 -0.24970 -0.23607 -0.22414 -0.20842 -0.17038 -0.04509 -0.04119 -0.02911 -0.02706 -0.01105 0.04689 0.05536 0.06175 0.06462 0.08565 0.08866 0.10255 0.11285 0.11627 0.11932 0.12972 0.14694 0.15170 0.15200 0.16195 0.16202 0.17343 0.17657 0.19192 0.20831 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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 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 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1.15918 0.83118 0.82675 0.78385 0.99483 0.97766 1.14861 0.26939 0.16345 0.48526 1.17418 0.81413 0.71625 0.76954 0.87709 0.94127 0.89097 0.08544 0.33734 0.16313 1.17433 0.81402 0.75317 0.35298 0.85890 0.91716 0.83310 -0.01391 -0.26193 0.05641 1.17440 0.81396 0.76049 0.35618 0.86057 0.92170 0.80762 -0.03993 -0.25663 0.07104 1.17437 0.81402 0.75313 0.52945 0.87231 0.93314 0.82217 0.12109 0.15284 0.20147 1.17437 0.81402 0.75313 0.52945 0.87231 0.93327 0.82204 0.12109 0.15424 0.19997 1.17436 0.81402 0.75417 0.53169 0.87599 0.93693 0.81645 0.11940 0.16402 0.19356 1.17436 0.81402 0.75417 0.53169 0.87599 0.93678 0.81661 0.11937 0.16245 0.19524 1.17429 0.81412 0.74610 0.52002 0.88453 0.91507 0.84934 0.16851 0.10264 0.22633 1.17429 0.81412 0.74609 0.52003 0.88453 0.91485 0.84956 0.16846 0.10145 0.22758 1.17443 0.81410 0.76900 0.32790 0.81943 0.95249 0.79096 0.05410 -0.16344 0.06044 1.17436 0.81405 0.75531 0.50491 0.88152 0.93089 0.81713 0.06230 0.08695 0.15828 1.17436 0.81405 0.75532 0.50490 0.88153 0.93128 0.81673 0.06240 0.08896 0.15617 1.17446 0.81401 0.74744 0.65981 0.79052 0.95617 0.81485 0.04668 0.05036 0.17687 0.51111 0.27099 0.51110 0.27097 0.52054 0.25613 0.52054 0.25615 0.51890 0.24559 0.51890 0.24558 0.51976 0.25455 0.51976 0.25455 0.51492 0.23756 0.51492 0.23756 0.50596 0.20984 0.50596 0.20984 -4.1157 -0.0086 -1.1818 4.2820 -90.4271 -84.5267 -102.7158 -0.0474 -6.8744 -0.1348 2.1294 8.0299 -10.1593 -0.0474 -6.8744 -0.1348 -313.9076 -0.3104 -62.7133 -50.6114 0.1628 20.0143 -44.5473 -0.2313 -15.0973 0.0480 -5529.7312 -563.0859 -790.6622 -3.0195 -440.8835 -1.8013 -0.7942 -176.8998 -0.7269 -1000.2777 -1166.5835 -226.8485 -1.2059 -89.2864 0.0714 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 0 250.04979999999983 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.016156 0.000000 6.331026 5.802634 0.000000 7.054539 4.272609 1.530384 0.000000 4.801047 6.534882 1.530249 2.555225 0.000000 7.578909 3.738790 2.569732 1.417815 3.413120 0.000000 7.569968 3.738748 2.569815 1.417846 3.408427 2.423985 0.000000 4.249764 7.069989 2.565578 3.407276 1.417760 4.479692 3.758310 0.000000 4.249837 7.069915 2.565580 3.407354 1.417749 3.764687 4.474410 2.432021 0.000000 8.495194 2.454819 3.872454 2.468421 4.651770 1.408471 2.812968 5.550574 4.985976 0.000000 8.487109 2.454788 3.872470 2.468402 4.648256 2.812946 1.408429 4.981144 5.546175 2.445970 0.000000 8.930520 1.396942 4.405718 2.875669 5.182122 2.459319 2.459320 5.780382 5.780315 1.425064 1.425086 0.000000 2.928911 8.014649 3.872613 4.651697 2.469861 5.556723 4.984106 1.413517 2.824144 6.558169 6.076060 6.802764 0.000000 2.928987 8.014570 3.872620 4.651753 2.469854 4.991953 5.549727 2.824125 1.413534 6.082536 6.552096 6.802696 2.457907 0.000000 1.969392 8.431323 4.361658 5.142707 2.831658 5.750678 5.742604 2.429012 2.429032 6.771187 6.764231 7.242896 1.409047 1.409046 0.000000 6.781801 6.264515 1.106320 2.163889 2.161234 2.708861 3.414353 3.407891 2.700474 4.095943 4.597334 4.891703 4.594325 4.091547 4.844391 0.000000 6.781666 6.264970 1.106344 2.164110 2.161168 3.412634 2.711660 2.700463 3.407761 4.596261 4.097973 4.892145 4.091484 4.594198 4.844287 1.776609 0.000000 7.498915 4.615652 2.773934 2.178283 3.487113 1.097699 3.423633 4.758506 3.477503 2.163565 3.910569 3.445701 5.742286 4.723472 5.707059 2.512128 3.744249 0.000000 7.482853 4.615529 2.774158 2.178365 3.479003 3.423657 1.097689 3.465244 4.749725 3.910579 2.163464 3.445657 4.708720 5.730297 5.692612 3.747404 2.517192 4.338481 0.000000 5.096091 6.992680 2.770609 3.478420 2.179676 4.753202 3.468506 1.096539 3.429831 5.730232 4.709244 5.730903 2.167361 3.920612 3.419014 3.741505 2.506666 5.213969 2.877777 0.000000 5.096225 6.992277 2.770576 3.478392 2.179647 3.473565 4.749300 3.429824 1.096545 4.712829 5.726753 5.730529 3.920638 2.167417 3.419060 2.506617 3.741372 2.888869 5.207869 4.342606 0.000000 9.069074 2.695444 4.744187 3.456943 5.458581 2.175122 3.910193 6.448430 5.566731 1.097277 3.443585 2.186305 7.373742 6.607982 7.425480 4.794579 5.543501 2.486127 5.007815 6.724750 5.128676 0.000000 9.055564 2.695360 4.744233 3.456936 5.453254 3.910175 2.175088 5.559009 6.441701 3.443574 1.097280 2.186312 6.597336 7.364129 7.414169 5.545306 4.797479 5.007808 2.485999 5.122629 6.719615 4.355826 0.000000 3.030066 8.608518 4.748782 5.461883 3.460367 6.454608 5.570263 2.184205 3.917950 7.373480 6.605839 7.456479 1.093814 3.447973 2.179572 5.545051 4.797731 6.735668 5.132004 2.500708 5.014431 8.231741 6.975046 0.000000 3.030187 8.608334 4.748798 5.461949 3.460363 5.578330 6.447668 3.917932 2.184222 6.612627 7.367211 7.456324 3.447971 1.093815 2.179566 4.797792 5.544926 5.147611 6.723923 5.014406 2.500784 6.986558 8.221776 4.350074 0.000000 10.472321 1.015150 6.382864 4.871726 7.095736 4.071702 4.561066 7.746571 7.467864 2.672242 3.376978 2.106218 8.647603 8.396149 8.929343 6.720564 6.947587 4.774459 5.509627 7.771802 7.268098 2.480577 3.707403 9.300577 8.883396 0.000000 10.467776 1.015151 6.382816 4.871667 7.094102 4.561065 4.071584 7.465674 7.744285 3.376988 2.672156 2.106207 8.392957 8.644319 8.925675 6.947731 6.721659 5.509705 4.774232 7.266755 7.769708 3.707485 2.480417 8.880045 9.296963 1.743016 0.000000 1.1270210 0.1492534 0.1457983 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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= 6441 NPrTT= 32467 LenC2= 5960 LenP2D= 20083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 6.30D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 170 170 170 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -569.697074731586 -569.778343120817 -0.081268389231 -569.933321131326 -0.154978010509 -569.931423727476 0.001897403850 -569.948189322396 -0.016765594920 -569.949162062984 -0.000972740587 -569.949179866624 -0.000017803641 -569.949188436877 -0.000008570252 -569.949188690895 -0.000000254018 -569.949188771741 -0.000000080846 -569.949188773672 -0.000000001932 -569.949188774058 -0.000000000386 -569.949188774081 -0.000000000023 -569.949188774070 0.000000000011 -569.949188774 14 5.587039542103e+02 -3.014437785008e+03 1.037954301579e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426079. IVT= 112579 IEndB= 112579 NGot= 939524096 MDV= 820823818 LenX= 820823818 LenY= 820792752 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.61924647e+00 -3.37398345e-03 -4.64943525e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.016862262 0.000073309 0.010944340 0.003874521 -0.000076894 -0.010972327 0.000209314 -0.000115734 -0.016584484 0.002040859 -0.000064313 -0.009062691 -0.002483493 -0.000075602 -0.010088535 0.001579063 0.003253492 -0.001770821 0.001586203 -0.003279795 -0.001709080 -0.001700852 -0.001722957 -0.000421939 -0.001687991 0.001726722 -0.000457768 -0.002294714 0.000666181 0.002902179 -0.002293297 -0.000624005 0.002914356 -0.012065546 0.000102188 0.014666586 0.003299145 -0.010445795 0.003088813 0.003299099 0.010485530 0.002929661 -0.001537031 -0.000005778 -0.000833789 0.000415758 -0.000080830 0.004128878 0.000417428 0.000141554 0.004116069 0.001776071 0.004014732 -0.002432246 0.001770280 -0.004048952 -0.002371083 -0.001570632 -0.004002286 -0.001995937 -0.001574197 0.003972501 -0.002054712 -0.003665849 0.005466381 0.002692659 -0.003664810 -0.005428330 0.002775625 0.002026464 -0.001592060 0.001096531 0.002027653 0.001607002 0.001075126 -0.003322089 0.011551841 0.003624017 -0.003323618 -0.011498103 0.003800572 0.016862262 0.005289384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -569.957234242830 -569.957413257143 -0.000179014313 -569.957414865035 -0.000001607892 -569.957416434587 -0.000001569553 -569.957416949296 -0.000000514709 -569.957416963816 -0.000000014519 -569.957416964885 -0.000000001069 -569.957416964949 -0.000000000064 -569.957416964962 -0.000000000013 -569.957416965 9 5.580734164222e+02 -2.990270302339e+03 1.026287752779e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=121426079. IVT= 112579 IEndB= 112579 NGot= 939524096 MDV= 820823818 LenX= 820823818 LenY= 820792752 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= 15400 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.04073 0.12599 0.00169 0.11690 -0.06152 -0.00244 -0.02635 -0.00539 -0.12885 -0.13020 -0.56303 0.28733 -0.04091 0.01832 0.57109 0.02660 0.01249 -0.08790 -0.15891 0.01788 0.16054 -0.04100 0.13064 -0.02718 0.08425 -0.10478 -0.22516 -0.14957 -0.52045 -0.22600 0.17511 -0.00724 -0.02735 0.08198 -2.52328 0.04531 -0.03796 -0.18193 -1.23703 -0.18063 -0.78494 -0.24683 0.10776 -0.03405 -0.34535 0.72973 0.00449 -0.04346 -0.13438 -0.16784 0.43914 0.07280 -0.24485 -0.28795 -0.09662 0.10311 0.09104 0.02900 0.47042 -0.35258 -0.10779 -0.02065 -0.01932 -0.00196 0.01880 0.03780 -0.00057 -0.02010 0.01526 -0.00902 -0.00951 0.00580 -0.00666 -0.00165 0.00810 -0.02279 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21369 0.78194 1.06477 1.37145 1.22450 0.29872 0.54655 0.44287 0.01276 0.03034 0.01827 1.15902 0.83143 0.80944 0.75486 1.04431 0.97894 1.13432 0.32476 0.21521 0.44522 1.17422 0.81414 0.71669 0.76977 0.86162 0.94461 0.88697 0.08664 0.32332 0.16711 1.17437 0.81407 0.75075 0.37750 0.85208 0.90762 0.82843 -0.01875 -0.26690 0.07262 1.17444 0.81399 0.75941 0.38182 0.85412 0.91245 0.80020 -0.03970 -0.24743 0.07697 1.17440 0.81405 0.75265 0.54586 0.86626 0.92719 0.81479 0.13021 0.14954 0.19588 1.17440 0.81405 0.75264 0.54586 0.86630 0.92746 0.81454 0.13016 0.15073 0.19362 1.17440 0.81405 0.75383 0.54824 0.86669 0.93232 0.81104 0.12198 0.15805 0.19390 1.17440 0.81405 0.75383 0.54831 0.86667 0.93218 0.81117 0.12196 0.15682 0.19535 1.17432 0.81416 0.74408 0.53391 0.88233 0.90436 0.84609 0.18864 0.09641 0.23313 1.17432 0.81416 0.74409 0.53396 0.88221 0.90414 0.84643 0.18805 0.09534 0.23484 1.17444 0.81413 0.76868 0.31770 0.80991 0.95008 0.79464 0.01438 -0.23092 0.09757 1.17439 0.81408 0.75564 0.51750 0.87259 0.92673 0.81455 0.06547 0.08987 0.15678 1.17439 0.81409 0.75565 0.51747 0.87261 0.92706 0.81419 0.06555 0.09140 0.15509 1.17454 0.81402 0.74902 0.66572 0.77141 0.94821 0.80092 0.07375 0.03268 0.18074 0.51245 0.27230 0.51242 0.27219 0.51710 0.26752 0.51710 0.26761 0.51548 0.25455 0.51546 0.25450 0.51548 0.27126 0.51548 0.27126 0.51279 0.24050 0.51278 0.24051 0.49601 0.20058 0.49601 0.20057 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 Br N C C C C C C C C C C C C C H H H H H H H H H H H H -0.005877 -0.697513 -0.745107 0.508206 0.513722 -0.370833 -0.369767 -0.374486 -0.374720 -0.417424 -0.417532 0.489378 -0.187619 -0.187506 -0.210996 0.215242 0.215389 0.215383 0.215287 0.229968 0.230036 0.213261 0.213257 0.246714 0.246707 0.303411 0.303418 0.00000 -1.63283408e+00 5.97072814e-04 -1.04276167e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1502 0.0015 -0.0265 4.1503 -94.2901 -84.5502 -98.8443 -0.1049 -13.2467 -0.1237 -1.7286 8.0114 -6.2828 -0.1049 -13.2467 -0.1237 -297.7545 -0.1455 -49.3837 -52.0524 0.5700 45.4702 -67.4679 -0.1120 -14.7142 0.0169 -6045.2818 -569.2461 -791.4276 -3.3545 -601.1993 -0.7499 -0.3085 -275.7841 -0.1253 -1034.9645 -1121.2659 -229.8266 -0.5511 -105.8700 0.3367 0 -569.957417 9.784E-9 9.395E-5 -1.2851595,5.9562568,-4.6710973,-0.0779595,-9.8485934,-0.0919448 C01 [X(C13H12Br1N1)] -1.6328341 0.0005971 -0.0104276 @ -0.000028991 0.000000410 -0.000018696 -0.000212286 -0.000000073 0.000137893 0.000060934 -0.000000956 0.000019061 -0.000089429 0.000007592 -0.000007643 -0.000071068 -0.000009143 -0.000089543 0.000080185 0.000052324 -0.000041418 0.000082136 -0.000054739 -0.000030258 0.000056868 -0.000035146 0.000042393 0.000055325 0.000039125 0.000053221 -0.000104287 -0.000013274 0.000139232 -0.000099519 0.000014366 0.000136294 0.000362310 -0.000001623 -0.000488698 -0.000109030 0.000009337 -0.000078399 -0.000115479 -0.000007174 -0.000082541 0.000204764 -0.000003246 0.000134363 -0.000000870 0.000017962 0.000010290 -0.000003855 -0.000018421 0.000010397 0.000018738 -0.000000407 -0.000022864 0.000019291 -0.000000004 -0.000019705 0.000002524 -0.000021130 -0.000008792 0.000001931 0.000020504 -0.000007382 0.000005453 -0.000001248 0.000010901 0.000005264 0.000001785 0.000011466 0.000008896 -0.000029172 0.000008623 0.000009360 0.000029485 0.000007163 -0.000070096 0.000125322 0.000085496 -0.000069069 -0.000122458 0.000089145 250.04979999999983 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000282859 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H12BrN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.04979999999983 0 1 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26205.inp" -scrdir="/scratch/" chk=000282859-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 000282859 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 79 14 12 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 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 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 2 0 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 (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| 0.000538 0.000104 0.020914 0.007733 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.038086e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 835.9517220926 175 403 175 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.04979999999983 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.016157 0.000000 6.331027 5.802633 0.000000 7.054539 4.272608 1.530385 0.000000 4.801048 6.534882 1.530249 2.555225 0.000000 7.578910 3.738790 2.569732 1.417815 3.413120 0.000000 7.569968 3.738748 2.569815 1.417845 3.408426 2.423985 0.000000 4.249765 7.069989 2.565578 3.407276 1.417759 4.479692 3.758309 0.000000 4.249837 7.069915 2.565580 3.407354 1.417749 3.764687 4.474410 2.432020 0.000000 8.495194 2.454818 3.872454 2.468420 4.651770 1.408471 2.812968 5.550573 4.985976 0.000000 8.487109 2.454788 3.872469 2.468401 4.648255 2.812945 1.408429 4.981144 5.546174 2.445969 0.000000 8.930520 1.396942 4.405717 2.875668 5.182122 2.459319 2.459320 5.780381 5.780315 1.425064 1.425086 0.000000 2.928912 8.014649 3.872613 4.651697 2.469861 5.556723 4.984105 1.413517 2.824144 6.558169 6.076059 6.802763 0.000000 2.928987 8.014570 3.872620 4.651753 2.469854 4.991954 5.549727 2.824124 1.413535 6.082537 6.552096 6.802696 2.457907 0.000000 1.969392 8.431323 4.361659 5.142708 2.831658 5.750679 5.742604 2.429012 2.429033 6.771188 6.764231 7.242896 1.409047 1.409046 0.000000 6.781801 6.264515 1.106320 2.163890 2.161234 2.708861 3.414354 3.407890 2.700473 4.095944 4.597334 4.891703 4.594325 4.091547 4.844391 0.000000 6.781666 6.264970 1.106345 2.164111 2.161167 3.412634 2.711660 2.700462 3.407761 4.596262 4.097973 4.892145 4.091483 4.594198 4.844287 1.776609 0.000000 7.498915 4.615652 2.773934 2.178283 3.487113 1.097699 3.423633 4.758505 3.477503 2.163565 3.910568 3.445701 5.742286 4.723472 5.707059 2.512128 3.744250 0.000000 7.482854 4.615529 2.774159 2.178365 3.479003 3.423657 1.097689 3.465244 4.749725 3.910579 2.163464 3.445657 4.708720 5.730297 5.692612 3.747405 2.517193 4.338482 0.000000 5.096091 6.992680 2.770609 3.478420 2.179675 4.753202 3.468506 1.096539 3.429830 5.730232 4.709243 5.730903 2.167360 3.920611 3.419014 3.741505 2.506665 5.213969 2.877778 0.000000 5.096226 6.992277 2.770576 3.478393 2.179647 3.473566 4.749300 3.429823 1.096545 4.712830 5.726753 5.730529 3.920638 2.167417 3.419060 2.506617 3.741373 2.888869 5.207870 4.342606 0.000000 9.069074 2.695445 4.744186 3.456942 5.458581 2.175121 3.910193 6.448430 5.566731 1.097277 3.443585 2.186306 7.373742 6.607982 7.425480 4.794579 5.543501 2.486126 5.007815 6.724750 5.128676 0.000000 9.055564 2.695360 4.744233 3.456935 5.453254 3.910175 2.175088 5.559009 6.441701 3.443574 1.097280 2.186311 6.597336 7.364129 7.414169 5.545306 4.797479 5.007808 2.485998 5.122629 6.719616 4.355827 0.000000 3.030066 8.608518 4.748782 5.461883 3.460367 6.454609 5.570263 2.184205 3.917950 7.373480 6.605839 7.456479 1.093814 3.447973 2.179571 5.545051 4.797731 6.735668 5.132004 2.500708 5.014431 8.231741 6.975046 0.000000 3.030187 8.608334 4.748799 5.461949 3.460364 5.578331 6.447668 3.917932 2.184222 6.612627 7.367211 7.456324 3.447971 1.093816 2.179566 4.797792 5.544926 5.147611 6.723924 5.014406 2.500784 6.986557 8.221776 4.350075 0.000000 10.472322 1.015150 6.382864 4.871725 7.095736 4.071702 4.561066 7.746571 7.467865 2.672242 3.376978 2.106218 8.647603 8.396150 8.929344 6.720564 6.947587 4.774459 5.509627 7.771802 7.268098 2.480577 3.707404 9.300577 8.883396 0.000000 10.467776 1.015151 6.382817 4.871667 7.094102 4.561066 4.071584 7.465675 7.744285 3.376988 2.672157 2.106208 8.392957 8.644320 8.925676 6.947731 6.721660 5.509705 4.774232 7.266755 7.769709 3.707486 2.480418 8.880045 9.296964 1.743017 0.000000 C13H12BrN 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 0 250.04979999999983 AuxInfo=1/0/N:8,9,6,7,13,14,10,11,3,5,4,15,12,1,2/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3/rA:27BrNCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s5;s5;s6;s7;s2s10s11;s8;s9;s1s13s14;s3;s3;s6;s7;s8;s9;s10;s11;s13;s14;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1270211 0.1492534 0.1457983 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= 6441 NPrTT= 32467 LenC2= 5960 LenP2D= 20083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 175 RedAO= T EigKep= 6.30D-04 NBF= 175 NBsUse= 175 1.00D-06 EigRej= -1.00D+00 NBFU= 175 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= 171 171 171 171 171 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -569.721280627489 -569.796450819465 -0.075170191976 -569.941861859737 -0.145411040272 -569.938303828342 0.003558031395 -569.956347059343 -0.018043231001 -569.957405738061 -0.001058678718 -569.957421029395 -0.000015291334 -569.957433727159 -0.000012697764 -569.957433932063 -0.000000204904 -569.957433997836 -0.000000065772 -569.957434000388 -0.000000002552 -569.957434000659 -0.000000000270 -569.957434000671 -0.000000000013 -569.957434000670 0.000000000001 -569.957434001 14 5.580730158377e+02 -2.990269307480e+03 1.026287135549e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=121426367. IVT= 112867 IEndB= 112867 NGot= 939524096 MDV= 820823530 LenX= 820823530 LenY= 820792464 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523647 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=121321697. 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= 15400 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.61D-15 1.19D-09 XBig12= 3.83D+02 8.86D+00. AX will form 84 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.61D-15 1.19D-09 XBig12= 6.75D+01 1.46D+00. 81 vectors produced by pass 2 Test12= 7.61D-15 1.19D-09 XBig12= 3.88D-01 1.15D-01. 81 vectors produced by pass 3 Test12= 7.61D-15 1.19D-09 XBig12= 4.65D-04 3.58D-03. 60 vectors produced by pass 4 Test12= 7.61D-15 1.19D-09 XBig12= 7.81D-08 6.32D-05. 10 vectors produced by pass 5 Test12= 7.61D-15 1.19D-09 XBig12= 4.86D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 7.61D-15 1.19D-09 XBig12= 1.97D-15 7.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 399 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.837 -5.573 114.435 -0.134 -0.315 146.757 350.170 -12.762 211.064 -0.455 -1.034 321.151 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1406.400S 2018-03-26T11:03:17.000+02:00 -14.00598 -9.95801 -9.94768 -9.92034 -9.91734 -9.91732 -9.91235 -9.91233 -9.90447 -9.90127 -9.89900 -9.89897 -9.89648 -9.89646 -0.83788 -0.79650 -0.76347 -0.74502 -0.70069 -0.68485 -0.66924 -0.65766 -0.60601 -0.56056 -0.55103 -0.53784 -0.51997 -0.47263 -0.47180 -0.45423 -0.42482 -0.41491 -0.41119 -0.39012 -0.38290 -0.38073 -0.37122 -0.36799 -0.34200 -0.33610 -0.33476 -0.32072 -0.30757 -0.30663 -0.29202 -0.26669 -0.26050 -0.24927 -0.23416 -0.21898 -0.21029 -0.16710 -0.04744 -0.04395 -0.04192 -0.02952 -0.01021 0.04754 0.05553 0.05774 0.06230 0.08255 0.09038 0.10151 0.10497 0.11007 0.11556 0.13033 0.14423 0.15252 0.15297 0.15971 0.16024 0.17129 0.17179 0.18412 0.20790 0.20886 0.21900 0.22782 0.24310 0.27089 0.27479 0.29067 0.29704 0.29911 0.30185 0.30956 0.31026 0.32721 0.32801 0.34074 0.34801 0.35242 0.35259 0.35794 0.36765 0.37272 0.38601 0.38772 0.40011 0.40161 0.40259 0.40377 0.41110 0.41694 0.42592 0.43616 0.43687 0.44137 0.44760 0.44970 0.46581 0.48196 0.49807 0.51155 0.51930 0.53095 0.53305 0.54341 0.57238 0.60042 0.61470 0.63749 0.64414 0.64852 0.67608 0.67643 0.70143 0.70573 0.75316 0.75912 0.77313 0.80689 0.81707 0.87235 0.87724 0.90642 0.92920 0.94745 0.94839 0.96819 0.96969 0.99267 1.01898 1.03326 1.03955 1.09487 1.11806 1.13149 1.13738 1.16928 1.20520 1.22268 1.31719 1.33713 1.35616 1.40261 1.46144 1.48562 7.41733 22.26101 22.35374 22.51352 22.55682 22.56133 22.58224 22.62308 22.65946 22.67347 22.67682 22.71779 22.76487 22.79926 31.49417 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 Br N C C C C C C C C C C C C C H H H H H H H H H H H H -0.005896 -0.697354 -0.744970 0.508145 0.513602 -0.370797 -0.369734 -0.374427 -0.374659 -0.417400 -0.417483 0.489184 -0.187666 -0.187557 -0.210885 0.215216 0.215357 0.215376 0.215283 0.229941 0.230011 0.213224 0.213219 0.246721 0.246717 0.303414 0.303420 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 Br N C C C C C C C C C C C C C -0.005896 -0.090520 -0.314396 0.508145 0.513602 -0.155421 -0.154451 -0.144486 -0.144649 -0.204176 -0.204265 0.489184 0.059056 0.059160 -0.210885 0.00000 1.62028940e+00 -2.02032919e-01 -1.06994017e-03 2.24836814e+02 -5.57274691e+00 1.14435050e+02 -1.33939242e-01 -3.15143123e-01 1.46757411e+02 -24.4476 -3.7945 -0.0007 -0.0004 -0.0004 2.0880 9.9852 28.3949 32.9934 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -24.3807 28.3912 32.8193 89.7076 142.5451 174.6349 261.1896 265.0229 282.7337 332.4708 353.7522 360.2021 360.6711 392.5323 403.7394 409.6309 457.6368 502.8019 537.2759 611.9481 625.3215 639.9666 705.9385 716.4586 764.1439 793.7216 813.4649 817.2764 827.8145 830.0794 858.5219 917.4120 934.2925 949.6916 952.4490 966.0496 994.3458 1000.1548 1016.8210 1060.3259 1098.0832 1127.6785 1157.7270 1184.2805 1189.0182 1195.5694 1213.0388 1291.2228 1295.9271 1314.5022 1318.4493 1371.7695 1384.2899 1392.8117 1435.1678 1466.9622 1474.8255 1518.5201 1581.9672 1583.8941 1593.8880 1632.7555 1644.7927 2990.5013 3046.2846 3106.8764 3108.7494 3126.8138 3129.4190 3130.0898 3136.7406 3165.9844 3169.2648 3571.2625 3711.5600 3.5812 7.8663 3.8807 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