Gaussian 09 GINC-KIMIK2021 CBGUSER 000202396 EM64L-G09RevD.01 7-Nov-2017 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 266.0491999999998 0 1 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25511.inp" -scrdir="/scratch/" chk=000202396.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 000202396 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 11 6 4 6 17 7 8 6 9 10 11 18 12 19 13 20 14 21 15 15 22 16 23 16 24 25 26 1.9185 1.2125 1.4279 1.416 1.0244 1.413 1.4074 1.4992 1.4007 1.4008 1.3921 1.0885 1.394 1.0966 1.3979 1.0913 1.3974 1.0901 1.3942 1.4007 1.0915 1.3988 1.0896 1.3994 1.0894 1.0889 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 6 3 3 7 6 6 9 2 2 3 4 4 11 4 4 12 5 5 13 5 5 14 1 1 7 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 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 16 16 16 6 17 17 7 8 8 9 10 10 3 5 5 11 18 18 12 19 19 13 20 20 14 21 21 7 15 15 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 126.1542 115.8065 118.0281 117.1687 122.589 120.2419 118.8038 120.5495 120.6127 122.8223 124.4546 112.7204 118.3848 120.9773 120.6379 119.5345 120.3138 120.1516 119.5235 120.1049 120.3695 119.5276 120.3507 120.1168 118.6377 119.0061 122.3562 121.0676 119.4663 119.4661 120.0747 119.8521 120.0723 120.0773 119.9057 120.0166 118.4149 121.2431 120.3419 120.1803 119.9225 119.8966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 17 17 4 4 17 17 3 3 8 8 3 3 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 1 1 7 7 8 8 22 22 9 9 23 23 10 10 24 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 2 5 2 5 11 18 11 18 12 19 12 19 2 3 2 3 13 20 13 20 14 21 14 21 1 15 1 15 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 26 -178.924 1.2738 -0.1697 -179.9719 1.107 -179.4691 -177.6225 1.8014 -179.7452 0.3102 0.0619 -179.8826 179.7463 -0.3241 -0.0501 179.8795 61.8845 -117.5284 -116.0104 64.5767 -178.6323 0.8485 -0.7388 178.742 178.3587 -0.8427 0.5022 -178.6993 179.9637 -0.0295 -0.0915 179.9152 0.0045 -179.9991 -179.9252 0.0712 0.4435 -179.9083 -179.0358 0.6124 0.03 -179.733 179.2333 -0.5297 179.9919 0.0117 -0.0149 -179.9951 0.0277 -179.9919 -179.9687 0.0117 0.0823 179.8148 -179.5651 0.1674 -0.321 179.9464 179.4417 -0.2908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6670 NPrTT= 34021 LenC2= 6017 LenP2D= 20149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 6.90D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00431 0.01323 0.01410 0.01495 0.01732 0.01781 0.01977 0.02050 0.02075 0.02090 0.02092 0.02100 0.02105 0.02107 0.02109 0.02111 0.02116 0.02116 0.02136 0.02155 0.02180 0.02225 0.04617 0.15368 0.15812 0.15997 0.15999 0.16000 0.16000 0.16001 0.16004 0.16008 0.16043 0.17754 0.21921 0.21998 0.22002 0.22699 0.23463 0.23476 0.23801 0.23850 0.24984 0.25004 0.27327 0.32269 0.33696 0.34634 0.34668 0.34804 0.34822 0.34864 0.34891 0.34946 0.34984 0.35387 0.40863 0.41486 0.41718 0.41786 0.42562 0.43739 0.44370 0.45239 0.45774 0.45820 0.45855 0.46314 0.46535 0.48437 0.50724 0.81107 RFO step: Lambda=-5.26193744D-06. 1 2 3 0.00179638 0.00000332 0.00000000 0.00000378 0.00000344 0.00000344 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 3.71712 2.39992 2.68602 2.64501 1.93204 2.69012 2.68612 2.84645 2.67968 2.68542 2.65411 2.07005 2.66381 2.06112 2.66372 2.06840 2.66760 2.07354 2.66238 2.67287 2.06954 2.67349 2.06947 2.67199 2.06961 2.06500 2.06995 2.24334 2.01264 2.02611 2.03915 2.15315 2.09087 2.04553 2.15629 2.08100 2.15146 2.12199 2.00961 2.08114 2.10407 2.09797 2.07981 2.08232 2.12103 2.10173 2.06229 2.11912 2.09906 2.11127 2.07161 2.07010 2.08141 2.13168 2.12729 2.07897 2.07693 2.09660 2.09202 2.09457 2.09667 2.09141 2.09504 2.05558 2.11175 2.11586 2.09110 2.09703 2.09500 -3.12267 0.02500 -0.03384 3.11384 0.07154 -3.08707 -3.01696 0.10763 -3.13289 0.00651 0.00285 -3.14094 3.13001 -0.01978 -0.00533 3.12807 0.38441 -2.74049 -2.72777 0.43051 -3.13376 -0.00226 -0.02025 3.11125 3.12818 0.04079 0.01656 -3.07083 3.14145 0.00120 0.00204 -3.13821 0.00393 -3.14056 -3.12928 0.00942 0.00758 -3.13590 -3.12359 0.01612 -0.00022 -3.12915 3.08840 -0.04054 3.14032 0.00069 -0.00262 3.14093 0.00001 3.13964 -3.13869 0.00094 0.00897 3.13991 -3.13074 0.00020 -0.01262 3.13961 3.11628 -0.01467 0.00009 -0.00071 -0.00032 -0.00010 -0.00015 0.00008 0.00001 0.00079 0.00053 -0.00003 0.00012 0.00023 0.00042 -0.00002 0.00013 0.00013 0.00031 0.00013 0.00037 0.00014 0.00005 0.00035 0.00010 0.00016 0.00010 0.00012 0.00008 -0.00034 0.00019 0.00016 0.00005 -0.00012 0.00007 -0.00007 0.00018 -0.00011 -0.00016 0.00045 -0.00029 0.00007 0.00000 -0.00006 -0.00007 0.00005 0.00001 0.00005 0.00000 -0.00005 0.00010 0.00013 -0.00023 -0.00004 0.00008 -0.00004 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00005 0.00001 -0.00003 0.00002 -0.00008 -0.00003 -0.00004 -0.00003 -0.00001 0.00001 0.00005 0.00009 0.00002 0.00005 -0.00003 -0.00007 0.00006 0.00002 0.00000 0.00006 -0.00007 -0.00001 -0.00003 -0.00006 0.00005 0.00003 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00005 -0.00003 0.00006 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00005 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00020 0.00007 0.00005 0.00002 0.00002 -0.00002 0.00004 0.00011 -0.00010 0.00005 0.00001 0.00003 -0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00005 0.00000 0.00001 0.00001 -0.00006 -0.00004 0.00011 -0.00005 0.00006 -0.00001 0.00006 -0.00005 0.00002 0.00004 0.00035 -0.00034 0.00004 -0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 -0.00006 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00004 0.00001 -0.00005 -0.00001 0.00001 0.00000 -0.00031 -0.00024 0.00002 0.00008 -0.00024 -0.00088 -0.00056 -0.00120 0.00007 0.00005 0.00001 -0.00002 -0.00007 -0.00004 0.00001 0.00003 -0.00061 0.00002 -0.00125 -0.00062 -0.00015 -0.00024 0.00046 0.00037 0.00027 -0.00016 -0.00037 -0.00080 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00025 -0.00023 -0.00016 -0.00014 0.00008 -0.00015 0.00050 0.00027 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00004 0.00015 -0.00007 0.00012 0.00013 -0.00006 0.00036 0.00016 0.00028 -0.00104 -0.00055 0.00006 -0.00038 0.00010 0.00005 0.00238 0.00107 -0.00014 0.00020 0.00060 0.00087 -0.00012 0.00023 0.00036 0.00057 0.00032 0.00071 0.00024 0.00012 0.00070 0.00025 0.00026 0.00026 0.00033 0.00020 -0.00102 0.00051 0.00063 -0.00010 0.00003 0.00009 -0.00046 0.00082 -0.00050 -0.00035 0.00153 -0.00117 0.00029 0.00003 -0.00032 -0.00025 0.00035 -0.00009 0.00025 0.00007 -0.00029 0.00039 0.00102 -0.00136 -0.00015 0.00030 -0.00015 0.00022 0.00001 -0.00023 -0.00009 -0.00020 0.00029 0.00000 -0.00011 0.00010 -0.00020 0.00026 -0.00006 -0.00012 0.00028 -0.00018 0.00055 -0.00160 0.00337 0.00123 -0.00056 0.00023 -0.00341 -0.00261 -0.00251 -0.00167 -0.00045 0.00039 0.00292 0.00490 0.00071 0.00269 -0.00262 -0.00338 0.00290 0.00214 0.00088 0.00398 -0.00437 -0.00127 -0.00230 -0.00340 0.00333 0.00222 0.00001 0.00012 -0.00082 -0.00072 -0.00067 0.00032 -0.00270 -0.00171 0.00306 0.00193 -0.00014 -0.00127 -0.00098 -0.00006 0.00017 0.00109 0.00005 -0.00033 -0.00006 -0.00043 0.00034 0.00071 -0.00065 -0.00027 -0.00066 -0.00235 0.00047 -0.00122 -0.00038 0.00130 -0.00130 0.00038 0.00027 -0.00123 -0.00048 0.00010 -0.00037 0.00012 0.00003 0.00242 0.00118 -0.00023 0.00024 0.00061 0.00090 -0.00013 0.00026 0.00037 0.00061 0.00033 0.00073 0.00026 0.00011 0.00072 0.00026 0.00031 0.00027 0.00035 0.00021 -0.00108 0.00047 0.00073 -0.00015 0.00008 0.00007 -0.00041 0.00076 -0.00049 -0.00033 0.00186 -0.00153 0.00033 0.00002 -0.00035 -0.00024 0.00040 -0.00015 0.00026 0.00005 -0.00028 0.00038 0.00103 -0.00134 -0.00010 0.00031 -0.00021 0.00021 0.00002 -0.00022 -0.00011 -0.00019 0.00030 0.00002 -0.00012 0.00009 -0.00016 0.00027 -0.00011 -0.00012 0.00029 -0.00019 0.00024 -0.00184 0.00339 0.00131 -0.00080 -0.00065 -0.00397 -0.00381 -0.00244 -0.00163 -0.00044 0.00037 0.00285 0.00486 0.00072 0.00273 -0.00323 -0.00337 0.00165 0.00152 0.00073 0.00374 -0.00391 -0.00090 -0.00203 -0.00356 0.00295 0.00142 -0.00001 0.00011 -0.00082 -0.00070 -0.00068 0.00034 -0.00274 -0.00171 0.00281 0.00170 -0.00030 -0.00141 -0.00090 -0.00020 0.00067 0.00136 0.00006 -0.00033 -0.00006 -0.00046 0.00035 0.00075 -0.00067 -0.00028 -0.00070 -0.00220 0.00041 -0.00109 -0.00025 0.00124 -0.00095 0.00054 3.71739 2.39868 2.68554 2.64511 1.93167 2.69024 2.68615 2.84887 2.68085 2.68519 2.65436 2.07066 2.66471 2.06099 2.66398 2.06878 2.66821 2.07387 2.66311 2.67313 2.06965 2.67421 2.06973 2.67230 2.06987 2.06534 2.07016 2.24226 2.01311 2.02684 2.03900 2.15323 2.09094 2.04512 2.15705 2.08051 2.15113 2.12385 2.00807 2.08147 2.10409 2.09762 2.07957 2.08272 2.12088 2.10199 2.06234 2.11884 2.09944 2.11230 2.07027 2.07000 2.08172 2.13147 2.12749 2.07898 2.07670 2.09648 2.09183 2.09487 2.09669 2.09129 2.09513 2.05543 2.11201 2.11574 2.09098 2.09733 2.09481 -3.12244 0.02316 -0.03045 3.11515 0.07073 -3.08771 -3.02093 0.10381 -3.13533 0.00488 0.00241 -3.14056 3.13286 -0.01492 -0.00461 3.13080 0.38118 -2.74385 -2.72612 0.43203 -3.13303 0.00148 -0.02417 3.11035 3.12616 0.03723 0.01952 -3.06941 3.14144 0.00131 0.00122 -3.13891 0.00325 -3.14021 -3.13202 0.00770 0.01039 -3.13419 -3.12389 0.01471 -0.00111 -3.12935 3.08907 -0.03917 3.14038 0.00035 -0.00268 3.14048 0.00036 3.14038 -3.13936 0.00066 0.00826 3.13771 -3.13033 -0.00089 -0.01287 3.14085 3.11534 -0.01412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000785 0.000154 0.006514 0.001796 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.870468e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 3 3 4 4 5 5 5 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 11 6 4 6 17 7 8 6 9 10 11 18 12 19 13 20 14 21 15 15 22 16 23 16 24 25 26 1.967 1.27 1.4214 1.3997 1.0224 1.4236 1.4214 1.5063 1.418 1.4211 1.4045 1.0954 1.4096 1.0907 1.4096 1.0946 1.4116 1.0973 1.4089 1.4144 1.0952 1.4147 1.0951 1.414 1.0952 1.0927 1.0954 -DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 4 4 6 3 3 7 6 6 9 2 2 3 4 4 11 4 4 12 5 5 13 5 5 14 1 1 7 8 8 15 9 9 16 10 10 16 11 11 12 13 13 14 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 16 16 16 6 17 17 7 8 8 9 10 10 3 5 5 11 18 18 12 19 19 13 20 20 14 21 21 7 15 15 15 22 22 16 23 23 16 24 24 12 25 25 14 26 26 128.534 115.3157 116.0875 116.835 123.3662 119.7979 117.2003 123.5463 119.2324 123.2695 121.5811 115.1421 119.2404 120.5546 120.2049 119.1642 119.3081 121.526 120.4203 118.1606 121.4166 120.2674 120.967 118.6946 118.6081 119.2558 122.136 121.8846 119.1161 118.9991 120.1262 119.8637 120.0099 120.1304 119.8288 120.0368 117.7762 120.9942 121.2296 119.8115 120.1511 120.0346 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 6 6 17 17 4 4 17 17 3 3 8 8 3 3 7 7 9 9 10 10 6 6 10 10 6 6 9 9 4 4 18 18 4 4 19 19 5 5 20 20 5 5 21 21 1 1 7 7 8 8 22 22 9 9 23 23 10 10 24 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 2 5 2 5 11 18 11 18 12 19 12 19 2 3 2 3 13 20 13 20 14 21 14 21 1 15 1 15 15 22 15 22 16 23 16 23 16 24 16 24 12 25 12 25 11 25 11 25 14 26 14 26 13 26 13 -178.9161 1.4324 -1.9387 178.4097 4.0988 -176.8759 -172.8589 6.1665 -179.5016 0.3729 0.1631 -179.9624 179.3363 -1.1332 -0.3054 179.2251 22.0251 -157.0183 -156.29 24.6666 -179.5512 -0.1294 -1.1604 178.2614 179.2317 2.3369 0.949 -175.9458 179.9918 0.0685 0.1168 -179.8064 0.2254 -179.9407 -179.2944 0.5396 0.4344 -179.6736 -178.9684 0.9237 -0.0124 -179.2872 176.9522 -2.3225 179.9272 0.0394 -0.15 179.9622 0.0005 179.8879 -179.8337 0.0538 0.5138 179.9034 -179.3781 0.0114 -0.7233 179.8865 178.5499 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0491999999998 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.089874 0.000000 5.276997 2.310113 0.000000 4.179403 2.918814 1.427889 0.000000 7.644691 2.403074 2.427530 3.805492 0.000000 6.629696 1.212491 1.416048 2.535708 1.499250 0.000000 2.859834 4.312051 2.424488 1.413043 4.824943 3.771120 0.000000 4.702213 2.807002 2.486895 1.407449 4.496555 3.021778 2.445591 0.000000 8.590181 3.087029 3.478330 4.791851 1.400727 2.496684 5.806424 5.388985 0.000000 7.938130 3.450610 3.068563 4.428960 1.400818 2.518930 5.246576 5.265232 2.433664 0.000000 1.918491 5.256130 3.696094 2.409356 6.123275 4.939389 1.392121 2.783723 7.083739 6.577306 0.000000 4.172911 4.145613 3.746687 2.420450 5.880114 4.413626 2.806326 1.394028 6.758766 6.598704 2.400906 0.000000 9.676281 4.410643 4.668055 6.046327 2.417880 3.782596 6.952862 6.738041 1.397944 2.803013 8.282228 8.111952 0.000000 9.106456 4.670065 4.373156 5.764705 2.417581 3.796802 6.495821 6.639704 2.802876 1.397446 7.856346 7.979554 2.425543 0.000000 2.866772 5.220984 4.237721 2.810776 6.593998 5.227546 2.441154 2.433236 7.519821 7.183235 1.394196 1.400716 8.817516 8.533961 0.000000 9.908474 5.057618 5.028999 6.455756 2.789198 4.288044 7.250250 7.273531 2.422956 2.423121 8.622448 8.647393 1.398792 1.399445 9.266388 0.000000 5.221140 3.197391 1.024423 2.088514 2.522565 2.101893 2.541231 3.372111 3.540179 2.864352 3.927816 4.508741 4.524156 4.021145 4.749232 4.719693 0.000000 2.962110 4.844162 2.646842 2.182845 4.821096 4.062362 1.088494 3.436973 5.782136 5.066035 2.160385 3.894780 6.778747 6.183659 3.423781 6.952639 2.316838 0.000000 5.798766 2.091078 2.742024 2.177463 4.208247 2.720047 3.440977 1.096565 5.001197 5.090017 3.880279 2.163657 6.369877 6.438780 3.424951 6.984227 3.749706 4.347809 0.000000 8.634386 2.989257 3.689600 4.817404 2.164800 2.695970 5.889845 5.233589 1.091280 3.421074 7.068114 6.548205 2.165109 3.894055 7.378699 3.414198 3.923665 5.989102 4.773834 0.000000 7.448677 3.630670 2.979533 4.160174 2.166553 2.736278 4.873313 5.009805 3.421658 1.090141 6.142726 6.256545 3.893077 2.161031 6.762028 3.411700 2.780813 4.702791 4.942242 4.321098 0.000000 5.024903 4.572432 4.634058 3.408752 6.575764 5.078706 3.897858 2.152155 7.389784 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21296 0.78967 1.20676 1.14792 1.31812 0.39499 0.34867 0.51590 0.02020 0.01640 0.01960 1.13243 0.85924 0.97141 0.84133 1.32140 1.07049 1.02568 0.41671 0.21169 0.34822 1.15918 0.83107 0.82428 0.76089 0.96244 1.00829 1.13674 0.12895 0.22429 0.44863 1.17439 0.81407 0.76891 0.28754 0.81494 0.93528 0.82525 -0.09920 -0.17249 0.14018 1.17430 0.81386 0.75451 0.42861 0.89797 0.87327 0.85803 -0.05924 -0.02401 0.01590 1.17446 0.81391 0.79013 0.26629 0.90677 0.85327 0.76103 0.09504 0.07748 0.16126 1.17428 0.81405 0.74677 0.53577 0.90777 0.91688 0.82933 0.07526 0.18556 0.22934 1.17431 0.81408 0.75074 0.54767 0.94289 0.90806 0.79239 0.04248 0.14606 0.22221 1.17437 0.81400 0.75449 0.54718 0.90169 0.87754 0.84365 0.06359 0.21261 0.19667 1.17436 0.81402 0.75260 0.53791 0.91975 0.85765 0.85181 0.15152 0.13885 0.20384 1.17447 0.81398 0.75043 0.63707 0.88570 0.84716 0.82539 -0.01769 0.02110 0.22960 1.17439 0.81408 0.75713 0.52418 0.92728 0.91562 0.77448 -0.03184 0.13410 0.22176 1.17439 0.81412 0.75723 0.50675 0.91158 0.86173 0.84650 0.08085 0.08920 0.17735 1.17439 0.81413 0.75698 0.50309 0.90288 0.87239 0.84451 0.00082 0.19062 0.15756 1.17434 0.81410 0.75355 0.51169 0.95308 0.88224 0.80110 0.17578 -0.02943 0.18434 1.17440 0.81414 0.75762 0.51684 0.92474 0.85912 0.83266 0.15098 0.09700 0.10179 0.49334 0.18421 0.51506 0.23459 0.50209 0.18514 0.51548 0.22673 0.51747 0.22466 0.51634 0.24545 0.51795 0.24422 0.51816 0.24473 0.51446 0.23160 0.51790 0.24460 -2.4689 -1.8687 -0.6128 3.1564 -94.7118 -101.1467 -103.5086 11.5531 5.9405 -3.8681 5.0772 -1.3576 -3.7196 11.5531 5.9405 -3.8681 -214.5004 49.9021 34.0764 -43.7020 38.6073 7.9153 -59.2175 17.8909 11.0913 21.9916 -6840.1868 -1039.5896 -399.7424 449.7994 372.4925 239.6017 -108.0496 234.8180 -118.8270 -1324.9564 -1310.0608 -230.8111 -67.1724 72.2962 64.0597 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 0 266.0491999999998 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.228909 0.000000 5.326566 2.349939 0.000000 4.250545 2.983282 1.421379 0.000000 7.699136 2.425977 2.453459 3.831400 0.000000 6.683358 1.269981 1.399678 2.541302 1.506279 0.000000 2.913311 4.382306 2.423560 1.423552 4.841135 3.770051 0.000000 4.782974 2.904411 2.502635 1.421433 4.560303 3.076637 2.461317 0.000000 8.991390 2.860282 3.700845 4.997279 1.418023 2.496468 6.110218 5.502023 0.000000 7.661371 3.696152 2.934472 4.320946 1.421063 2.579543 5.001082 5.329010 2.449157 0.000000 1.967017 5.360330 3.713292 2.439753 6.163885 4.970398 1.404495 2.815996 7.389033 6.387112 0.000000 4.240658 4.265256 3.768202 2.441388 5.954201 4.481096 2.815799 1.409627 6.908461 6.646394 2.417189 0.000000 10.071560 4.258799 4.880055 6.247592 2.453950 3.805663 7.248498 6.862399 1.409582 2.825945 8.582760 8.269926 0.000000 8.907862 4.860282 4.330196 5.723475 2.456491 3.861912 6.344763 6.726291 2.825206 1.411635 7.740013 8.054282 2.447402 0.000000 2.926220 5.348360 4.269396 2.849711 6.665230 5.291206 2.462243 2.468589 7.765273 7.126365 1.408870 1.414421 9.064182 8.525743 0.000000 10.036776 5.089184 5.135608 6.555073 2.837669 4.342359 7.351356 7.391596 2.447498 2.448641 8.739048 8.776826 1.414750 1.413957 9.403187 0.000000 5.243411 3.222949 1.022392 2.075669 2.531618 2.064691 2.525273 3.380577 3.874384 2.527700 3.925628 4.517033 4.843400 3.855067 4.763692 4.838030 0.000000 3.000635 4.897664 2.642137 2.193609 4.813345 4.038683 1.095424 3.457944 6.142726 4.685446 2.172694 3.911169 7.130311 5.924844 3.448984 7.039679 2.294144 0.000000 5.873523 2.187688 2.747315 2.174376 4.277108 2.784845 3.445363 1.090699 4.998751 5.267258 3.906601 2.187355 6.395780 6.608957 3.460721 7.093035 3.750263 4.355103 0.000000 9.237115 2.516802 3.980982 5.098633 2.161908 2.649745 6.341369 5.335757 1.094552 3.430836 7.515345 6.709122 2.189388 3.919359 7.706950 3.448569 4.382218 6.541642 4.665618 0.000000 6.845436 4.043591 2.683118 3.913907 2.197286 2.835885 4.351497 5.069356 3.451328 1.097269 5.719204 6.276407 3.921946 2.164286 6.579105 3.433066 2.063979 3.917681 5.210319 4.344803 0.000000 5.094593 4.699784 4.660951 3.431537 6.664597 5.162470 3.910953 2.165350 7.487329 7.477991 3.410165 1.095155 8.879747 8.873525 2.168377 9.500999 5.490505 5.006316 2.512980 7.153277 7.186255 0.000000 11.058978 4.914627 5.830861 7.156342 3.444425 4.669566 8.216145 7.656351 2.173361 3.921056 9.523401 9.058564 1.095117 3.440288 9.929978 2.179583 5.862685 8.144791 7.091199 2.525520 5.016905 9.592244 0.000000 9.117176 5.820375 5.001318 6.330747 3.447344 4.750360 6.761054 7.438244 3.920265 2.174891 8.141817 8.706255 3.440575 1.095189 9.043945 2.179217 4.373116 6.198738 7.428942 5.014284 2.483570 9.581027 4.346348 0.000000 3.034675 6.362539 5.361924 3.942458 7.755173 6.369439 3.451265 3.459952 8.840941 8.209970 2.182795 2.190294 10.149449 9.607385 1.092749 10.495511 5.834763 4.348222 4.367721 8.747974 7.635987 2.512014 11.004347 10.103722 0.000000 11.001808 6.159202 6.207870 7.628538 3.933040 5.437568 8.376130 8.485625 3.440184 3.440731 9.771776 9.868658 2.181309 2.179344 10.474113 1.095372 5.854213 8.002790 8.184134 4.357522 4.333541 10.596105 2.512660 2.510457 11.565711 0.000000 0.9937598 0.1398393 0.1235050 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 6670 NPrTT= 34021 LenC2= 5992 LenP2D= 20041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 7.53D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -643.632610963986 -643.588289554689 0.044321409297 -643.814375551236 -0.226085996547 -643.823236840037 -0.008861288801 -643.906823725409 -0.083586885371 -643.910249171292 -0.003425445884 -643.910687841728 -0.000438670436 -643.910782440841 -0.000094599113 -643.910785186257 -0.000002745415 -643.910785522495 -0.000000336239 -643.910785570777 -0.000000048281 -643.910785575266 -0.000000004489 -643.910785575400 -0.000000000134 -643.910785575432 -0.000000000032 -643.910785575441 -0.000000000009 -643.910785575 15 6.324918479794e+02 -3.342810495851e+03 1.141584958021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 939524096 MDV= 803749884 LenX= 803749884 LenY= 803716682 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.71330121e-01 -7.35194525e-01 -2.41083940e-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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.011041975 -0.013001575 -0.005632546 0.005992155 0.070918830 0.022156052 0.003296427 0.002109381 0.002487610 -0.014801842 -0.006077565 -0.001130101 0.009482741 0.004664671 -0.000193065 0.000140738 -0.069655863 -0.023436759 -0.004659933 0.000045894 0.000140589 -0.009684365 0.014822948 0.006387587 -0.000995859 0.007983609 -0.004459592 0.005385556 -0.005582191 0.003795753 -0.000203706 -0.001443675 -0.000635068 0.005211612 0.005044510 0.001714675 -0.005943076 0.005344160 -0.007183458 -0.003943452 -0.008478175 0.005793528 0.011430251 0.006088193 0.001900892 -0.010532389 -0.005333494 -0.000499003 -0.002613186 0.002438324 0.000735096 -0.001811646 -0.003906951 -0.001392267 0.002245505 -0.004756973 -0.002032163 0.001352507 0.002126243 -0.000953241 0.002787970 -0.001355835 0.002654619 0.000957743 0.001887123 0.000730697 -0.002530997 0.001382715 -0.002657117 -0.001296481 -0.003060685 0.002430063 0.003173091 -0.000729823 -0.000425338 -0.003481337 -0.001473797 -0.000297444 0.070918830 0.012891814 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -643.920215944817 -643.922870340266 -0.002654395449 -643.922810353533 0.000059986733 -643.922885608542 -0.000075255010 -643.922886092475 -0.000000483933 -643.922887250471 -0.000001157996 -643.922887280729 -0.000000030258 -643.922887281494 -0.000000000765 -643.922887281826 -0.000000000333 -643.922887281857 -0.000000000030 -643.922887281864 -0.000000000007 -643.922887282 11 6.318252634587e+02 -3.324361549342e+03 1.132720752253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=138788406. IVT= 119057 IEndB= 119057 NGot= 939524096 MDV= 803749884 LenX= 803749884 LenY= 803716682 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= 16471 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749219 -14.057446 -10.020095 -9.973377 -9.970278 -9.937171 -9.932699 -9.929624 -9.927318 -9.926885 -9.923878 -9.922168 -9.922042 -9.921695 -9.911984 -0.963027 -0.878370 -0.803235 -0.795220 -0.751359 -0.714371 -0.695058 -0.690759 -0.674726 -0.610362 -0.575271 -0.570759 -0.556951 -0.521343 -0.509450 -0.482590 -0.457358 -0.445744 -0.422034 -0.418578 -0.407603 -0.402501 -0.394341 -0.390405 -0.382755 -0.366786 -0.355788 -0.340942 -0.335892 -0.329893 -0.321793 -0.318545 -0.296744 -0.269476 -0.258701 -0.247575 -0.244517 -0.227997 -0.216959 -0.209363 -0.090730 -0.057617 -0.053610 -0.051838 -0.043669 0.001815 0.031141 0.046851 0.049373 0.059250 0.082727 0.090276 0.094742 0.101472 0.116721 0.125511 0.137839 0.142654 0.143661 0.152597 0.157908 0.166341 0.183198 0.198061 0.199272 0.201068 0.211054 0.242227 0.248869 0.256994 0.266770 0.269125 0.271411 0.274858 0.287926 0.294086 0.316445 0.320152 0.322501 0.325305 0.333208 0.340347 0.345867 0.349578 0.351669 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2.550697 2.811469 2.857985 2.786056 2.927295 2.841661 2.686027 2.769129 2.877154 2.918871 2.901417 2.928640 3.008862 3.012721 2.883265 2.735143 2.802088 2.650995 2.671705 2.593644 2.625130 2.714051 2.697098 2.824423 3.524185 3.294381 2.987519 5.083846 3.374740 57.406139 57.408576 57.408821 57.398018 57.405855 57.407524 57.401330 57.392451 57.389876 57.396291 57.397070 57.381235 57.381539 80.071959 105.844424 6.318252634587D+02 PT1386.300S Tue Nov 7 20:35:36 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O N C C C C C C C C C C C C C H H H H H H H H H H 0.008811 -0.198577 -0.484758 0.511125 0.266803 0.100353 -0.415013 -0.340908 -0.385797 -0.402323 -0.167215 -0.211172 -0.219702 -0.217353 -0.220790 -0.229284 0.322443 0.250358 0.312768 0.257795 0.257864 0.238205 0.237827 0.237109 0.253934 0.237499 0.00000 -9.93717 -9.93270 -9.92962 -9.92732 -9.92688 -9.92388 -9.92217 -9.92204 -9.92169 -9.91198 -0.96303 -0.87837 -0.80323 -0.79522 -0.75136 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.74922 -14.05745 -10.02009 -9.97338 -9.97028 -9.93717 -9.93270 -9.92962 -9.92732 -9.92688 -9.92388 -9.92217 -9.92204 -9.92169 -9.91198 -0.96303 -0.87837 -0.80323 -0.79522 -0.75136 -0.71437 -0.69506 -0.69076 -0.67473 -0.61036 -0.57527 -0.57076 -0.55695 -0.52134 -0.50945 -0.48259 -0.45736 -0.44574 -0.42203 -0.41858 -0.40760 -0.40250 -0.39434 -0.39041 -0.38275 -0.36679 -0.35579 -0.34094 -0.33589 -0.32989 -0.32179 -0.31855 -0.29674 -0.26948 -0.25870 -0.24757 -0.24452 -0.22800 -0.21696 -0.20936 -0.09073 -0.05762 -0.05361 -0.05184 -0.04367 0.00181 0.03114 0.04685 0.04937 0.05925 0.08273 0.09028 0.09474 0.10147 0.11672 0.12551 0.13784 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0.00599 -0.00546 -0.00352 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21428 0.78490 1.20568 1.10045 1.35451 0.40633 0.31943 0.55651 0.02059 0.01554 0.02124 1.13251 0.85919 0.97218 0.86783 1.32274 1.03107 1.02345 0.44743 0.21982 0.38469 1.15913 0.83111 0.82193 0.75879 0.96703 0.99543 1.15876 0.13365 0.18220 0.47193 1.17441 0.81410 0.76819 0.29768 0.81190 0.94892 0.80596 -0.10621 -0.22151 0.19396 1.17436 0.81390 0.75329 0.47297 0.89873 0.90308 0.80310 -0.06549 -0.17745 0.17188 1.17452 0.81399 0.78913 0.25730 0.89205 0.85430 0.74442 0.10169 0.05904 0.17497 1.17431 0.81406 0.74631 0.55119 0.90195 0.92491 0.81296 0.06799 0.17216 0.24559 1.17435 0.81409 0.75216 0.55561 0.93629 0.92366 0.76734 0.05454 0.14236 0.23086 1.17440 0.81401 0.75586 0.56249 0.90942 0.93815 0.75703 0.02765 0.18835 0.21422 1.17438 0.81404 0.75080 0.55908 0.92752 0.89738 0.78669 0.13785 0.08132 0.22764 1.17454 0.81399 0.75085 0.64592 0.87412 0.82838 0.81918 -0.01193 -0.00116 0.26152 1.17442 0.81410 0.75738 0.53124 0.91866 0.93310 0.74981 -0.03660 0.11325 0.24324 1.17442 0.81414 0.75647 0.52771 0.92942 0.90592 0.76955 0.08537 0.03182 0.22657 1.17441 0.81414 0.75589 0.52285 0.90688 0.92227 0.77545 -0.02051 0.16123 0.22336 1.17438 0.81413 0.75399 0.52805 0.95005 0.88652 0.78282 0.16767 -0.05481 0.22397 1.17444 0.81415 0.75907 0.52629 0.93492 0.90051 0.76038 0.13181 0.01786 0.20517 0.49660 0.18730 0.51238 0.24384 0.50421 0.18071 0.50996 0.21486 0.51705 0.26477 0.51425 0.25040 0.51511 0.24934 0.51537 0.25174 0.51204 0.23454 0.51511 0.24917 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 Br O N C C C C C C C C C C C C C H H H H H H H H H H 0.000537 -0.260913 -0.479958 0.512605 0.251635 0.138591 -0.411418 -0.351255 -0.341588 -0.356713 -0.155403 -0.198614 -0.221397 -0.235967 -0.226772 -0.224600 0.316095 0.243780 0.315082 0.275178 0.218179 0.235344 0.235546 0.232889 0.253419 0.235717 0.00000 -1.01722889e+00 -8.11182627e-01 -4.92439910e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5855 -2.0618 -0.1252 3.3093 -91.9205 -99.1847 -107.5052 11.5239 2.6777 -2.0160 7.6163 0.3520 -7.9684 11.5239 2.6777 -2.0160 -235.4572 52.3918 9.2590 -51.0016 55.2280 -1.3194 -49.6752 23.6861 5.6737 13.6073 -6917.5648 -1234.9110 -170.5725 493.3043 104.7636 333.5765 -18.3114 13.6950 -10.8122 -1356.6260 -1372.0886 -248.4724 -31.2998 2.4744 85.7897 0 -643.9228873 4.451E-9 2.839E-4 5.6625516,0.2617327,-5.9242843,8.5677395,1.9907721,-1.4988335 C01 [X(C13H10Br1N1O1)] -1.0172289 -0.8111826 -0.049244 @ 0.000030721 -0.000087845 -0.000007057 0.000169458 -0.000734194 0.000028254 0.000101246 -0.000298774 -0.000241604 -0.000304183 0.000042928 0.000163070 0.000012909 -0.001085288 -0.000175863 0.000605651 0.001526572 0.000043288 -0.000012409 0.000199046 0.000066396 -0.000550402 0.000058537 -0.000146900 -0.000341488 0.000256342 0.000198555 0.000142335 0.000511889 0.000053830 -0.000046078 -0.000277377 -0.000068309 0.000263083 0.000057783 -0.000049152 -0.000012244 0.000205586 -0.000161578 -0.000112008 -0.000219018 0.000000570 0.000154663 0.000231025 0.000045194 -0.000113831 -0.000199222 -0.000009447 0.000017516 0.000129878 0.000120862 -0.000053767 -0.000219391 -0.000033573 0.000023067 -0.000018189 0.000131405 0.000008909 0.000113541 -0.000084117 -0.000009550 -0.000212818 0.000034788 0.000032504 0.000039571 -0.000000546 -0.000049838 0.000079177 -0.000050443 -0.000002138 -0.000093254 0.000055686 0.000117860 0.000038533 0.000021062 -0.000071985 -0.000045037 0.000065630 266.0491999999998 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000202396 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0491999999998 0 1 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19746.inp" -scrdir="/scratch/" chk=000202396-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 000202396 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001558 0.000284 0.066040 0.020605 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.200136e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 915.8926599899 181 419 181 55 55 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.228908 0.000000 5.326565 2.349939 0.000000 4.250545 2.983282 1.421379 0.000000 7.699135 2.425976 2.453458 3.831399 0.000000 6.683356 1.269981 1.399677 2.541301 1.506278 0.000000 2.913311 4.382306 2.423559 1.423552 4.841134 3.770050 0.000000 4.782973 2.904411 2.502635 1.421433 4.560303 3.076637 2.461317 0.000000 8.991389 2.860282 3.700845 4.997279 1.418023 2.496468 6.110218 5.502024 0.000000 7.661371 3.696152 2.934472 4.320946 1.421064 2.579543 5.001082 5.329011 2.449158 0.000000 1.967017 5.360330 3.713292 2.439753 6.163885 4.970397 1.404496 2.815996 7.389033 6.387112 0.000000 4.240657 4.265257 3.768202 2.441388 5.954201 4.481096 2.815799 1.409627 6.908461 6.646394 2.417189 0.000000 10.071559 4.258798 4.880055 6.247592 2.453950 3.805663 7.248497 6.862399 1.409581 2.825945 8.582760 8.269926 0.000000 8.907862 4.860282 4.330196 5.723475 2.456492 3.861912 6.344763 6.726292 2.825206 1.411635 7.740013 8.054282 2.447402 0.000000 2.926220 5.348360 4.269396 2.849711 6.665230 5.291205 2.462243 2.468589 7.765273 7.126365 1.408869 1.414421 9.064181 8.525743 0.000000 10.036775 5.089184 5.135609 6.555074 2.837670 4.342360 7.351356 7.391596 2.447499 2.448641 8.739048 8.776827 1.414751 1.413957 9.403187 0.000000 5.243411 3.222949 1.022392 2.075670 2.531618 2.064690 2.525273 3.380578 3.874384 2.527700 3.925628 4.517034 4.843399 3.855066 4.763692 4.838030 0.000000 3.000634 4.897664 2.642137 2.193609 4.813345 4.038683 1.095424 3.457944 6.142726 4.685446 2.172694 3.911169 7.130311 5.924844 3.448983 7.039680 2.294145 0.000000 5.873523 2.187688 2.747316 2.174376 4.277108 2.784845 3.445363 1.090700 4.998751 5.267258 3.906601 2.187356 6.395780 6.608957 3.460722 7.093035 3.750263 4.355103 0.000000 9.237114 2.516802 3.980982 5.098632 2.161907 2.649745 6.341368 5.335757 1.094552 3.430836 7.515345 6.709122 2.189388 3.919359 7.706949 3.448569 4.382218 6.541641 4.665617 0.000000 6.845435 4.043590 2.683117 3.913907 2.197286 2.835885 4.351496 5.069356 3.451328 1.097269 5.719204 6.276407 3.921946 2.164287 6.579104 3.433066 2.063978 3.917680 5.210319 4.344803 0.000000 5.094592 4.699784 4.660951 3.431536 6.664597 5.162470 3.910952 2.165349 7.487329 7.477991 3.410164 1.095154 8.879746 8.873525 2.168377 9.500999 5.490506 5.006316 2.512980 7.153276 7.186255 0.000000 11.058977 4.914626 5.830860 7.156341 3.444425 4.669566 8.216145 7.656351 2.173360 3.921056 9.523401 9.058564 1.095117 3.440288 9.929977 2.179584 5.862685 8.144791 7.091198 2.525520 5.016905 9.592244 0.000000 9.117175 5.820375 5.001318 6.330747 3.447344 4.750360 6.761053 7.438245 3.920266 2.174890 8.141817 8.706255 3.440575 1.095189 9.043945 2.179217 4.373115 6.198738 7.428942 5.014285 2.483571 9.581027 4.346349 0.000000 3.034674 6.362539 5.361924 3.942458 7.755172 6.369438 3.451265 3.459951 8.840941 8.209970 2.182794 2.190293 10.149449 9.607385 1.092749 10.495511 5.834763 4.348221 4.367721 8.747974 7.635987 2.512014 11.004347 10.103722 0.000000 11.001808 6.159202 6.207870 7.628538 3.933041 5.437568 8.376130 8.485626 3.440185 3.440731 9.771777 9.868659 2.181310 2.179344 10.474113 1.095372 5.854213 8.002791 8.184134 4.357522 4.333542 10.596105 2.512661 2.510458 11.565711 0.000000 C13H10BrNO 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 0 266.0491999999998 AuxInfo=1/0/N:16,13,14,12,9,10,15,8,7,5,11,4,6,1,3,2/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1/rA:26BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;;s2s3s5;s4;s4;s5;s5;s1s7;s8;s9;s10;s11s12;s13s14;s3;s7;s8;s9;s10;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9937598 0.1398393 0.1235050 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= 6670 NPrTT= 34021 LenC2= 5992 LenP2D= 20041. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 181 RedAO= T EigKep= 7.53D-04 NBF= 181 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 181 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= 177 177 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -643.652597576359 -643.543272881644 0.109324694715 -643.812578612792 -0.269305731148 -643.840565563137 -0.027986950344 -643.916871768654 -0.076306205518 -643.922038882549 -0.005167113895 -643.922803803049 -0.000764920500 -643.922905664581 -0.000101861532 -643.922910656673 -0.000004992092 -643.922911157776 -0.000000501103 -643.922911228440 -0.000000070664 -643.922911236194 -0.000000007754 -643.922911236510 -0.000000000317 -643.922911236545 -0.000000000035 -643.922911236566 -0.000000000021 -643.922911237 15 6.318253377037e+02 -3.324361677364e+03 1.132720768434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=138788702. IVT= 119353 IEndB= 119353 NGot= 939524096 MDV= 803749588 LenX= 803749588 LenY= 803716386 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523651 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=138677309. 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= 16471 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 80 vectors produced by pass 0 Test12= 8.56D-15 1.23D-09 XBig12= 5.97D+02 1.40D+01. AX will form 80 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.56D-15 1.23D-09 XBig12= 1.19D+02 2.11D+00. 78 vectors produced by pass 2 Test12= 8.56D-15 1.23D-09 XBig12= 5.80D-01 1.35D-01. 78 vectors produced by pass 3 Test12= 8.56D-15 1.23D-09 XBig12= 3.14D-04 1.77D-03. 65 vectors produced by pass 4 Test12= 8.56D-15 1.23D-09 XBig12= 7.88D-08 2.43D-05. 13 vectors produced by pass 5 Test12= 8.56D-15 1.23D-09 XBig12= 8.31D-12 2.21D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.23D-09 XBig12= 1.44D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 394 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 283.788 3.965 174.454 7.851 -5.193 67.133 465.818 -12.678 381.605 20.619 -15.565 104.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1333.600S Tue Nov 7 20:41:22 2017 -18.74922 -14.05746 -10.02010 -9.97337 -9.97028 -9.93717 -9.93269 -9.92962 -9.92731 -9.92688 -9.92387 -9.92217 -9.92204 -9.92169 -9.91198 -0.96303 -0.87837 -0.80323 -0.79522 -0.75136 -0.71437 -0.69506 -0.69076 -0.67473 -0.61036 -0.57527 -0.57076 -0.55695 -0.52135 -0.50945 -0.48259 -0.45736 -0.44574 -0.42203 -0.41858 -0.40760 -0.40250 -0.39434 -0.39041 -0.38276 -0.36679 -0.35579 -0.34094 -0.33589 -0.32989 -0.32179 -0.31854 -0.29674 -0.26948 -0.25872 -0.24757 -0.24452 -0.22800 -0.21696 -0.20936 -0.09073 -0.05762 -0.05360 -0.05184 -0.04367 0.00181 0.03115 0.04686 0.04936 0.05928 0.08273 0.09028 0.09474 0.10147 0.11673 0.12551 0.13784 0.14265 0.14366 0.15260 0.15791 0.16634 0.18320 0.19806 0.19929 0.20107 0.21108 0.24223 0.24886 0.25699 0.26680 0.26914 0.27145 0.27485 0.28793 0.29407 0.31644 0.32015 0.32253 0.32531 0.33320 0.34035 0.34590 0.34957 0.35168 0.36083 0.36839 0.36886 0.38103 0.38497 0.38971 0.39106 0.39880 0.40403 0.40588 0.41054 0.41711 0.43514 0.43926 0.44258 0.44738 0.45580 0.46330 0.47552 0.48636 0.49274 0.51760 0.53271 0.56101 0.56939 0.59896 0.60690 0.60958 0.61732 0.62702 0.63194 0.64738 0.67490 0.70572 0.71159 0.73927 0.75371 0.78956 0.83601 0.85496 0.87964 0.90182 0.91523 0.92145 0.92540 0.94700 0.95640 0.96684 0.99772 1.01529 1.02557 1.04159 1.09555 1.11926 1.14527 1.16395 1.17931 1.24116 1.27784 1.28764 1.33105 1.39815 1.44970 1.47195 1.70803 7.52092 22.25001 22.30726 22.48240 22.52046 22.53606 22.54582 22.57523 22.62796 22.64709 22.65947 22.67010 22.75546 22.76052 31.49269 41.55209 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 Br O N C C C C C C C C C C C C C H H H H H H H H H H 0.000509 -0.260887 -0.479967 0.512754 0.251574 0.138460 -0.411490 -0.351207 -0.341532 -0.356594 -0.155406 -0.198621 -0.221404 -0.235990 -0.226763 -0.224607 0.316112 0.243789 0.315043 0.275156 0.218146 0.235347 0.235558 0.232890 0.253419 0.235710 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 Br O N C C C C C C C C C C C C C 0.000509 -0.260887 -0.163855 0.512754 0.251574 0.138460 -0.167701 -0.036164 -0.066375 -0.138448 -0.155406 0.036725 0.014154 -0.003100 0.026656 0.011103 0.00000 -8.74197135e-01 -9.64241880e-01 -3.49870517e-02 2.83788254e+02 3.96454654e+00 1.74453829e+02 7.85096984e+00 -5.19308843e+00 6.71327480e+01 -11.4369 -5.1928 -2.4086 -0.0003 0.0003 0.0004 24.0539 42.0482 55.3183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7892 42.0264 55.2944 78.9848 148.2911 162.1183 175.1201 200.6979 262.0335 291.5416 297.9653 378.8937 400.7943 416.1646 438.6634 478.1087 557.3659 576.4152 613.6245 642.2994 648.0275 684.7502 686.7698 689.5965 703.4043 789.1155 792.7677 845.7626 854.4674 864.9557 865.8268 918.6668 935.0034 975.9639 983.8433 989.6918 996.2383 1006.6116 1024.6648 1063.7549 1082.7828 1094.5007 1101.0209 1174.9746 1178.9569 1192.1970 1244.7215 1251.4760 1303.9641 1319.8631 1366.6348 1386.1439 1404.7071 1435.0568 1468.8001 1478.1560 1506.5595 1572.3667 1584.0156 1606.5445 1609.7882 1612.4255 3115.9048 3135.4938 3141.8022 3147.4846 3148.3855 3161.6005 3173.0561 3181.0289 3201.3561 3530.2512 4.2870 5.3186 6.8994 7.2130 6.1601 5.6410 5.3005 7.1467 4.4401 5.8476 7.7758 7.0312 2.8066 4.3758 3.2566 4.8922 3.7781 6.4951 6.3023 1.7599 2.9862 3.2961 3.5886 4.5566 1.5247 2.0226 1.4849 3.5880 1.5182 2.2279 2.8809 1.3704 1.4496 5.8308 1.4388 5.1998 1.3174 1.3457 2.4911 2.4727 1.7327 1.8508 1.8534 1.0580 1.0873 1.1150 3.3490 1.7041 1.5154 1.3556 4.5518 8.9678 3.7101 2.2535 2.5835 2.2641 2.3097 7.8266 4.4174 6.0586 4.9687 6.5857 1.0881 1.0868 1.0924 1.0891 1.0919 1.0957 1.1007 1.0953 1.0955 1.0759 0.0014 0.0055 0.0124 0.0265 0.0798 0.0874 0.0958 0.1696 0.1796 0.2928 0.4067 0.5947 0.2656 0.4465 0.3692 0.6589 0.6915 1.2715 1.3981 0.4278 0.7389 0.9106 0.9972 1.2767 0.4445 0.7421 0.5499 1.5122 0.6531 0.9821 1.2724 0.6814 0.7467 3.2723 0.8205 3.0008 0.7704 0.8034 1.5410 1.6486 1.1969 1.3063 1.3237 0.8605 0.8904 0.9338 3.0571 1.5725 1.5181 1.3913 5.0089 10.1520 4.3132 2.7342 3.2839 2.9146 3.0888 11.4007 6.5303 9.2131 7.5864 10.0881 6.2240 6.2952 6.3531 6.3566 6.3766 6.4527 6.5293 6.5298 6.6148 7.9000 0.4082 1.1458 1.1536 4.4724 2.0544 2.2733 0.0775 3.6589 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