Gaussian 09 GINC-KIMIK2075 CBGUSER 000224853 EM64L-G09RevD.01 1-Dec-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 211.98039999999992 0 1 AuxInfo=1/0/N:9,7,10,6,8,11,1,5,4,3,2/CRV:6.3,10.1/rA:22BrOO1NNCCCCCC3HHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s7;s2s9;s3s4s5;s6;s7;s7;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19250.inp" -scrdir="/scratch/" chk=000224853.chk nprocshared=4 mem=3GB #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 000224853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 6 8 10 11 8 11 20 11 21 22 7 8 12 9 13 14 15 10 16 17 18 19 1.9889 1.44 1.4429 1.2219 1.4834 1.428 1.0336 1.4098 1.0086 1.014 1.5192 1.5417 1.1148 1.5307 1.1102 1.1115 1.1188 1.5264 1.1054 1.1114 1.1039 1.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 11 11 11 21 1 1 1 7 7 8 6 6 6 9 9 13 2 2 2 4 4 6 7 7 7 10 10 16 2 2 2 9 9 18 3 3 4 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 10 11 20 20 21 22 22 7 8 12 8 12 12 9 13 14 13 14 14 4 6 15 6 15 15 10 16 17 16 17 17 9 18 19 18 19 19 4 5 5 116.3442 116.3952 112.5395 117.7366 120.4706 115.9072 113.961 111.8035 105.1577 104.1073 114.21 111.209 109.7228 111.5188 110.5685 109.071 110.067 110.1074 105.3221 101.6857 114.7816 108.569 105.707 113.3594 112.3481 109.8412 110.7651 109.6858 110.6219 109.7086 106.1513 111.0027 108.2918 101.369 112.6454 112.9094 109.9763 122.4362 121.7764 115.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 8 11 11 11 20 20 20 8 8 20 20 21 21 22 22 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 4 6 15 9 18 19 2 6 15 2 6 15 3 5 3 5 3 4 3 4 9 13 14 9 13 14 9 13 14 2 4 15 2 4 15 2 4 15 10 16 17 10 16 17 10 16 17 2 18 19 2 18 19 2 18 19 -158.0127 -44.4361 82.2115 55.0565 -69.0881 175.2232 -119.476 120.3385 -3.1454 20.7449 -99.4406 137.0755 -15.568 166.4052 -153.6801 28.293 -157.7968 20.2443 -13.7383 164.3028 74.9032 -47.9096 -163.2728 -44.3487 -167.1615 77.4752 -169.195 67.9922 -47.3711 -84.3016 26.8951 151.0158 38.636 149.8327 -86.0466 164.2674 -84.5358 39.5849 54.2733 176.7703 -66.3819 177.3725 -60.1305 56.7174 -66.9493 55.5477 172.3955 -59.0572 62.5735 -172.1042 178.361 -60.0083 65.314 61.5841 -176.7851 -51.4628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 132 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3658 LenP2D= 12950. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.38D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00285 0.00459 0.00612 0.00695 0.00947 0.01171 0.01392 0.01519 0.02810 0.02880 0.04229 0.04561 0.04860 0.04997 0.05393 0.05424 0.05872 0.06129 0.06283 0.07768 0.07912 0.08321 0.08421 0.09523 0.10690 0.11729 0.12272 0.13097 0.14632 0.15641 0.15808 0.16013 0.16801 0.18871 0.21775 0.22357 0.23724 0.25236 0.26619 0.28649 0.29066 0.30138 0.31751 0.32159 0.32411 0.32462 0.32581 0.32986 0.33091 0.33212 0.34718 0.36095 0.38443 0.39492 0.42044 0.43011 0.43874 0.45321 0.46421 0.85428 RFO step: Lambda=-2.18040975D-07. 1 2 3 0.00181643 0.00000328 0.00000000 0.00000435 0.00000335 0.00000335 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.89851 2.79742 2.79534 2.39515 2.71011 2.65517 1.93177 2.62716 1.92293 1.92092 2.90619 2.91611 2.08282 2.92006 2.08487 2.10152 2.10608 2.90985 2.09106 2.08741 2.10370 2.08234 1.94367 2.10410 2.03846 2.12202 2.15897 2.04108 2.08178 1.91275 1.92661 1.78242 1.94695 1.96615 1.92244 1.95594 1.92350 1.85892 1.94539 1.90822 1.86764 1.89137 1.94339 1.90139 1.98886 1.86458 1.87105 1.92247 1.91929 1.91433 1.91561 1.91003 1.88164 1.94100 1.90674 1.82866 1.92971 1.95506 1.89950 2.14209 2.13993 2.00086 3.05495 -1.02752 1.03242 1.06374 -1.07110 -3.10387 -1.73862 2.37064 0.30769 1.20016 -0.97377 -3.03672 -0.18631 2.98106 -3.11525 0.05212 3.07530 -0.09204 -0.00986 3.10599 1.26829 -0.90895 -2.92888 -0.87074 -3.04797 1.21528 -3.04333 1.06262 -0.95731 -1.20296 0.94285 3.00208 0.92810 3.07390 -1.15004 3.12499 -1.01239 1.04685 0.89301 3.00646 -1.21031 3.05808 -1.11166 0.95476 -1.16387 0.94957 3.01600 -0.98415 1.13735 -3.02396 -3.09979 -0.97829 1.14359 1.12175 -3.03994 -0.91806 0.00002 -0.00005 0.00004 0.00007 -0.00001 -0.00008 -0.00003 0.00004 0.00003 0.00001 0.00001 0.00013 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00005 0.00007 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00009 -0.00007 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00004 0.00002 0.00002 -0.00004 0.00004 -0.00002 0.00003 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00007 0.00014 0.00019 0.00030 -0.00016 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00044 -0.00002 0.00002 -0.00001 0.00000 -0.00005 -0.00010 0.00003 -0.00003 -0.00006 0.00001 0.00022 0.00025 0.00007 0.00015 -0.00034 0.00012 -0.00001 0.00017 0.00012 -0.00017 -0.00003 -0.00016 0.00006 -0.00001 -0.00005 0.00000 0.00005 -0.00012 0.00014 0.00001 -0.00009 0.00012 0.00042 -0.00058 0.00010 0.00003 0.00006 0.00002 -0.00029 0.00017 0.00001 0.00014 -0.00007 0.00004 0.00000 -0.00023 0.00012 -0.00005 0.00003 0.00000 -0.00015 0.00034 0.00048 -0.00035 -0.00039 -0.00052 -0.00346 -0.00365 -0.00362 -0.00094 -0.00112 -0.00110 0.00094 0.00146 -0.00170 -0.00118 -0.00172 -0.00223 0.00165 0.00113 0.00002 0.00001 -0.00013 -0.00023 -0.00025 -0.00038 -0.00017 -0.00019 -0.00033 -0.00030 -0.00005 -0.00046 -0.00002 0.00024 -0.00017 -0.00020 0.00006 -0.00035 0.00013 -0.00017 -0.00011 0.00009 -0.00021 -0.00015 0.00022 -0.00009 -0.00003 0.00024 0.00024 0.00024 0.00033 0.00033 0.00033 0.00039 0.00039 0.00039 -0.00005 -0.00014 0.00004 0.00004 -0.00034 -0.00016 -0.00010 0.00006 0.00006 0.00002 0.00000 -0.00008 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00005 0.00022 0.00013 0.00017 -0.00019 -0.00004 -0.00022 0.00019 0.00017 -0.00017 0.00007 -0.00001 0.00009 0.00001 0.00000 -0.00007 0.00008 -0.00011 0.00001 -0.00006 0.00035 0.00003 -0.00015 -0.00017 -0.00001 -0.00003 0.00002 0.00015 -0.00005 -0.00008 0.00004 0.00001 -0.00006 -0.00011 0.00014 0.00000 0.00023 -0.00010 -0.00014 -0.00039 -0.00039 -0.00041 0.00003 0.00015 0.00018 -0.00063 -0.00058 -0.00029 0.00150 0.00155 0.00184 0.00044 0.00086 -0.00181 -0.00139 -0.00133 -0.00174 0.00004 -0.00038 -0.00016 -0.00015 -0.00002 -0.00013 -0.00012 0.00001 -0.00004 -0.00003 0.00010 0.00067 0.00066 0.00038 0.00041 0.00039 0.00011 0.00037 0.00036 0.00008 -0.00018 -0.00002 -0.00012 -0.00015 0.00001 -0.00009 -0.00028 -0.00012 -0.00022 0.00029 0.00024 0.00025 0.00024 0.00019 0.00020 0.00027 0.00023 0.00024 0.00000 -0.00021 0.00018 0.00023 -0.00004 -0.00032 -0.00009 0.00007 0.00006 0.00001 0.00004 0.00037 -0.00001 0.00005 0.00000 -0.00001 -0.00004 -0.00009 0.00004 -0.00003 -0.00006 0.00000 0.00016 0.00030 0.00029 0.00027 -0.00015 -0.00006 -0.00003 -0.00005 0.00030 0.00000 -0.00019 -0.00009 0.00005 0.00007 -0.00004 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00015 0.00048 0.00045 -0.00073 -0.00007 0.00002 0.00003 0.00004 -0.00014 0.00012 -0.00007 0.00018 -0.00007 -0.00002 -0.00011 -0.00009 0.00012 0.00018 -0.00006 -0.00014 -0.00054 -0.00006 0.00007 -0.00031 -0.00025 -0.00034 -0.00410 -0.00423 -0.00392 0.00057 0.00043 0.00074 0.00138 0.00232 -0.00351 -0.00257 -0.00305 -0.00398 0.00169 0.00075 -0.00014 -0.00014 -0.00015 -0.00036 -0.00036 -0.00037 -0.00022 -0.00022 -0.00023 0.00037 0.00061 -0.00008 0.00039 0.00063 -0.00006 0.00017 0.00042 -0.00028 -0.00005 -0.00019 -0.00023 -0.00006 -0.00021 -0.00025 -0.00006 -0.00021 -0.00024 0.00052 0.00048 0.00049 0.00056 0.00053 0.00054 0.00066 0.00062 0.00063 3.89851 2.79721 2.79552 2.39538 2.71007 2.65485 1.93168 2.62723 1.92299 1.92093 2.90623 2.91648 2.08281 2.92011 2.08487 2.10151 2.10604 2.90976 2.09110 2.08738 2.10364 2.08234 1.94382 2.10440 2.03875 2.12229 2.15882 2.04103 2.08175 1.91270 1.92692 1.78242 1.94676 1.96607 1.92250 1.95602 1.92346 1.85892 1.94538 1.90818 1.86767 1.89138 1.94324 1.90187 1.98931 1.86384 1.87098 1.92248 1.91932 1.91437 1.91547 1.91015 1.88157 1.94118 1.90668 1.82864 1.92960 1.95497 1.89962 2.14228 2.13987 2.00072 3.05441 -1.02758 1.03248 1.06343 -1.07134 -3.10421 -1.74271 2.36640 0.30377 1.20073 -0.97334 -3.03598 -0.18493 2.98338 -3.11876 0.04955 3.07225 -0.09601 -0.00818 3.10674 1.26815 -0.90909 -2.92903 -0.87110 -3.04834 1.21491 -3.04354 1.06241 -0.95753 -1.20259 0.94346 3.00200 0.92849 3.07454 -1.15010 3.12516 -1.01197 1.04657 0.89297 3.00627 -1.21054 3.05802 -1.11187 0.95451 -1.16393 0.94937 3.01575 -0.98363 1.13783 -3.02346 -3.09923 -0.97777 1.14412 1.12241 -3.03932 -0.91743 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000134 0.000028 0.006470 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.681721e-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 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 6 8 10 11 8 11 20 11 21 22 7 8 12 9 13 14 15 10 16 17 18 19 2.063 1.4803 1.4792 1.2675 1.4341 1.4051 1.0223 1.3902 1.0176 1.0165 1.5379 1.5431 1.1022 1.5452 1.1033 1.1121 1.1145 1.5398 1.1065 1.1046 1.1132 1.1019 -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 = 0.0001|-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 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 8 8 8 11 11 11 21 1 1 1 7 7 8 6 6 6 9 9 13 2 2 2 4 4 6 7 7 7 10 10 16 2 2 2 9 9 18 3 3 4 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 10 11 20 20 21 22 22 7 8 12 8 12 12 9 13 14 13 14 14 4 6 15 6 15 15 10 16 17 16 17 17 9 18 19 18 19 19 4 5 5 111.364 120.5563 116.7951 121.5828 123.7 116.9454 119.277 109.5925 110.3868 102.1249 111.5519 112.6523 110.1478 112.0672 110.2086 106.5085 111.4629 109.3328 107.0078 108.3674 111.3482 108.9417 113.9534 106.8323 107.2034 110.1492 109.9675 109.6828 109.7566 109.4368 107.8099 111.2114 109.2482 104.7745 110.5641 112.0168 108.8334 122.733 122.6088 114.6409 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 10 8 8 8 11 11 11 20 20 20 8 8 20 20 21 21 22 22 1 1 1 8 8 8 12 12 12 1 1 1 7 7 7 12 12 12 6 6 6 13 13 13 14 14 14 7 7 7 16 16 16 17 17 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 8 8 8 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 4 6 15 9 18 19 2 6 15 2 6 15 3 5 3 5 3 4 3 4 9 13 14 9 13 14 9 13 14 2 4 15 2 4 15 2 4 15 10 16 17 10 16 17 10 16 17 2 18 19 2 18 19 2 18 175.0359 -58.8727 59.1531 60.9481 -61.3694 -177.8385 -99.6154 135.8275 17.6291 68.7643 -55.7928 -173.9912 -10.6748 170.8022 -178.4905 2.9865 176.2017 -5.2733 -0.5651 177.9599 72.6675 -52.0788 -167.8123 -49.8897 -174.636 69.6305 -174.3697 60.8839 -54.8496 -68.9246 54.0211 172.0068 53.176 176.1218 -65.8926 179.0488 -58.0054 59.9802 51.166 172.2573 -69.3454 175.2151 -63.6936 54.7037 -66.6847 54.4066 172.8039 -56.3877 65.1652 -173.2599 -177.605 -56.0521 65.5228 64.2715 -174.1756 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 211.98039999999992 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-0.05117 -0.03663 -0.10231 -0.02415 -0.04122 -0.14621 -0.08251 -0.17655 -0.00260 -0.00133 -0.00685 0.05165 -0.02507 -0.04483 0.00795 -0.00389 -0.02072 -0.00214 0.00831 0.00585 -0.00344 0.01810 0.01314 0.00625 -0.00974 0.01135 -0.04057 0.02857 -0.01792 -0.00858 -0.02173 -0.09904 0.02263 0.06109 -0.03055 0.04719 0.02441 -0.00633 -0.08170 -0.01358 -0.01381 -0.01877 -0.04434 0.01731 0.00204 0.01711 0.00317 -0.00647 -0.06923 -0.02183 0.05704 -0.05350 0.05285 0.05863 -0.03301 -0.04042 -0.08946 -0.01928 0.07666 -0.02492 -0.02584 0.06568 -0.03651 0.02406 -0.00084 -0.07099 -0.00645 0.10780 0.12782 0.08408 -0.00630 0.04086 -0.10909 0.06188 -0.01783 0.03798 -0.02744 0.04302 0.01212 -0.15891 -0.02323 -0.17614 -0.22501 0.18452 0.14806 -0.27112 0.52698 0.08172 0.88054 -0.19665 0.23684 -0.46506 0.12451 -0.00874 -0.00470 0.05707 -0.11246 0.06474 -0.03567 -0.36800 -0.46828 0.43703 0.07060 0.05813 -0.00790 0.04084 0.00113 -0.00890 -0.00255 0.00336 -0.00248 0.00232 -0.01010 0.00861 -0.00067 0.00131 0.00004 0.00006 0.00046 0.00064 0.00033 0.00064 0.00028 0.00015 0.00029 0.00002 0.00241 -0.00821 -0.00285 0.01260 0.00342 0.00648 -0.00386 -0.01798 -0.01326 -0.05427 -0.00754 -0.02037 -0.06447 -0.04491 -0.11244 -0.01783 0.00679 -0.01030 0.04428 -0.01722 -0.06410 0.00121 0.00100 -0.01933 -0.00391 0.01091 0.01122 0.00304 -0.01154 -0.00562 -0.00603 -0.01534 0.05291 -0.19215 0.17428 -0.17654 -0.05988 -0.20369 -0.92074 0.04730 0.82657 -0.39243 0.51745 0.14681 -0.21118 -1.11813 -0.35370 -0.02920 -0.06231 -0.88086 -0.05942 -0.09373 -0.22057 -0.17189 0.08603 -0.07364 -0.07798 -0.08408 -0.21600 0.28111 0.39316 -0.21085 -0.33503 -0.19123 0.00670 0.50681 0.00798 -0.12518 0.52251 0.01299 0.33791 0.01352 -0.19265 -0.01088 0.27667 0.35418 -0.00637 0.07034 0.41049 -0.66890 0.37005 -0.16072 0.06863 0.18169 0.22699 -1.56867 0.07141 -0.24544 0.63952 0.52228 -0.31005 -0.54802 0.18172 -1.03116 -0.42270 -1.35984 0.35832 -0.26315 -0.09378 0.28090 0.16145 0.10054 0.01799 -0.05780 0.11750 0.09891 0.17324 0.54987 -0.52043 -0.11359 -0.17229 0.06785 -0.06960 -0.02779 0.01936 0.01494 -0.01046 0.00511 -0.00804 -0.03250 -0.01618 -0.01347 0.00863 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.21236 0.76176 1.35800 1.16319 1.13422 0.53233 0.38584 0.34996 0.04250 0.03357 0.02676 1.13233 0.85937 0.94420 0.88986 1.02931 1.22800 1.18324 0.21282 0.37966 0.38609 1.13241 0.85931 0.96749 0.83243 1.28906 1.06975 1.06395 0.43542 0.37807 0.23878 1.15932 0.83099 0.83427 0.73273 0.92533 1.18923 0.95737 0.12548 0.49562 0.18026 1.15916 0.83126 0.82870 0.73434 0.96222 1.15736 1.01454 0.20880 0.48838 0.24106 1.17451 0.81398 0.72666 0.72893 0.91654 0.80372 0.83314 0.12412 0.11771 0.23949 1.17426 0.81423 0.72342 0.61346 0.85593 0.92301 0.89605 0.08210 0.21445 0.13436 1.17447 0.81411 0.75011 0.52994 0.80404 0.85359 0.86439 -0.00149 0.09211 0.13576 1.17424 0.81428 0.72419 0.60943 0.90398 0.87224 0.90428 0.15161 0.07088 0.14012 1.17439 0.81419 0.74788 0.60388 0.71740 0.91701 0.96488 0.04808 0.11229 0.21084 1.17450 0.81444 0.79744 0.13569 0.85628 0.78014 0.85762 0.12579 0.14366 0.06391 0.50680 0.17624 0.50857 0.22963 0.50906 0.26822 0.50318 0.20815 0.51157 0.27661 0.50743 0.25864 0.51760 0.29343 0.51518 0.25694 0.48423 0.17550 0.50153 0.19666 0.49353 0.18021 2.1500 0.2270 1.0215 2.3912 -64.8412 -81.7070 -72.1066 -8.8207 -11.8428 0.4369 8.0437 -8.8221 0.7784 -8.8207 -11.8428 0.4369 -37.5949 -68.3416 -1.8906 -0.4846 -3.0731 24.9728 -0.8191 -10.5154 -5.8240 -5.8327 -1535.3053 -798.2684 -315.1719 -106.0130 -43.6944 -42.0313 -28.6601 28.3975 -28.4325 -438.6126 -365.2482 -173.0574 -5.0962 16.3642 -29.7518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.98039999999992 AuxInfo=1/0/N:9,7,10,6,8,11,1,5,4,3,2/CRV:6.3,10.1/rA:22BrOO1NNCCCCCC3HHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s7;s2s9;s3s4s5;s6;s7;s7;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401005 0.000000 5.458166 3.653031 0.000000 3.250836 2.363482 2.346602 0.000000 5.299052 4.357199 2.332031 2.352819 0.000000 2.063004 2.497163 4.090711 2.496996 4.788264 0.000000 2.957848 2.930755 5.087389 3.839564 6.150265 1.537889 0.000000 2.975778 1.480330 2.832596 1.434130 3.683409 1.543140 2.547535 0.000000 3.473767 2.491471 5.552553 4.275364 6.561350 2.557035 1.545229 2.945011 0.000000 4.053957 1.479233 4.623368 3.686808 5.732534 2.928783 2.529433 2.444366 1.539826 0.000000 4.631029 3.292920 1.267461 1.405056 1.390234 3.687912 4.934815 2.465712 5.377475 4.549802 0.000000 2.534952 3.447370 4.081854 2.761607 4.780360 1.102179 2.210327 2.183518 3.528580 3.925057 3.742371 0.000000 3.031862 3.921778 6.037608 4.660659 6.965293 2.180485 1.103267 3.502911 2.202839 3.499891 5.818384 2.563916 0.000000 3.930130 3.367390 4.883679 4.156860 6.320429 2.138640 1.112077 2.826933 2.182252 2.821752 5.005937 2.472595 1.780917 0.000000 3.958023 2.122390 2.328981 2.055353 3.876171 2.154225 2.806740 1.114489 3.316642 2.681193 2.499677 2.484988 3.819915 2.628975 0.000000 4.462508 3.442945 6.366459 5.310184 7.566180 3.507822 2.186311 3.929881 1.106541 2.178855 6.332210 4.364147 2.569692 2.482390 4.103799 0.000000 3.061708 2.775950 6.139745 4.511507 6.792774 2.879680 2.181212 3.382937 1.104608 2.173301 5.752815 3.899530 2.507739 3.093825 4.028020 1.786700 0.000000 4.841282 2.124415 4.336456 3.978553 5.858324 3.320061 2.826255 2.703186 2.194215 1.113231 4.571769 4.129955 3.851972 2.663691 2.457836 2.504221 3.100715 0.000000 4.717916 2.057601 5.338280 4.417466 6.293076 3.921426 3.502513 3.355488 2.203968 1.101926 5.225523 4.961341 4.365841 3.851901 3.650800 2.580940 2.494134 1.801533 0.000000 2.805070 2.730217 3.262850 1.022251 2.551084 2.780707 4.191866 2.103215 4.554467 4.119240 2.126891 3.089376 4.873424 4.724908 2.970652 5.646269 4.544130 4.630152 4.736101 0.000000 5.052207 4.562371 3.258629 2.578632 1.017568 4.954463 6.383636 3.998061 6.746593 6.014373 2.130264 4.995631 7.119581 6.715051 4.435404 7.804496 6.814423 6.313477 6.510591 2.354204 0.000000 6.294147 5.170378 2.539052 3.271468 1.016507 5.661737 6.978587 4.508605 7.400918 6.486341 2.060772 5.585416 7.821493 7.039411 4.516275 8.365121 7.702970 6.489806 7.026528 3.562752 1.755109 0.000000 1.0356767 0.5379999 0.3998182 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= 132 132 132 132 133 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3828 NPrTT= 18970 LenC2= 3661 LenP2D= 12902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.64D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 132 132 132 132 132 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -507.701277345868 -507.648567588370 0.052709757498 -507.863263052896 -0.214695464525 -507.882673613035 -0.019410560139 -507.936015497948 -0.053341884913 -507.937914614865 -0.001899116916 -507.938075612094 -0.000160997230 -507.938090552208 -0.000014940114 -507.938091495543 -0.000000943335 -507.938091610736 -0.000000115193 -507.938091615333 -0.000000004597 -507.938091615766 -0.000000000432 -507.938091615794 -0.000000000029 -507.938091615810 -0.000000000015 -507.938091616 14 4.971397570919e+02 -2.447602670016e+03 8.098991160958e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 402653184 MDV= 362872512 LenX= 362872512 LenY= 362854382 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 8.45889633e-01 8.93178082e-02 4.01906588e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.019772668 0.034305977 0.009472169 -0.005683039 -0.001708099 0.014775139 -0.012839846 -0.019319289 -0.060568196 -0.034969316 -0.040043464 -0.011853124 0.007702827 0.004440432 -0.003205901 -0.003700153 -0.000782150 -0.018647850 0.013219713 0.007525546 -0.005579775 -0.016957026 0.008260543 0.011683165 0.009238307 0.000336978 0.005743589 0.007867732 -0.008448578 0.008418660 0.013054334 0.018883946 0.054254936 0.001257837 -0.003176377 0.007291805 -0.003574881 -0.002073705 -0.000204879 -0.002214602 -0.001999764 0.000733054 -0.003915923 0.010223043 0.003842023 -0.000017633 -0.001267948 -0.001810128 -0.001637582 -0.002219222 -0.002563359 0.005806174 -0.002388237 -0.004807968 0.006262817 -0.000557871 -0.005303057 -0.000071643 0.001066083 -0.007981649 0.005309088 0.004227103 0.011253177 -0.003909854 -0.005284944 -0.004941831 0.060568196 0.014956687 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -507.973526699831 -507.973571391089 -0.000044691258 -507.973571337533 0.000000053556 -507.973571558718 -0.000000221184 -507.973571606701 -0.000000047983 -507.973571617265 -0.000000010565 -507.973571617451 -0.000000000186 -507.973571617472 -0.000000000021 -507.973571617473 -0.000000000001 -507.973571617 9 4.967360392071e+02 -2.428983978902e+03 8.007989340250e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=40983658. IVT= 73257 IEndB= 73257 NGot= 402653184 MDV= 362872512 LenX= 362872512 LenY= 362854382 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= 8911 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 O O O O O O O O O O O O O O O O O O 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 -18.764198 -18.726390 -14.024890 -14.020729 -10.030817 -9.996046 -9.970344 -9.946248 -9.921772 -9.906424 -0.960599 -0.938747 -0.850207 -0.821175 -0.766597 -0.716719 -0.685647 -0.610907 -0.586816 -0.552696 -0.529838 -0.505989 -0.483442 -0.453384 -0.434488 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0.00043 -0.00008 0.00071 0.00026 0.00012 0.00023 0.00012 0.00566 -0.00759 -0.00498 0.01583 0.00375 0.00345 -0.00731 0.02245 -0.01176 -0.04108 0.01350 -0.03897 -0.05142 -0.10124 -0.03553 -0.04145 -0.02921 0.00873 -0.03520 -0.01425 -0.04749 0.03323 0.01009 -0.00856 -0.00057 0.00251 -0.00284 -0.00094 0.00536 0.01228 0.00257 0.00422 0.02250 -0.01477 -0.25690 -0.07812 -0.15387 -0.58911 -0.60640 0.92545 -0.29985 0.26881 0.53191 -0.36001 -1.12811 0.23546 -0.25795 -0.06861 -0.80335 -0.11949 0.18757 0.09208 0.09252 -0.34469 -0.16264 0.30565 -0.18223 0.08781 -0.08830 -0.10711 0.53509 0.56209 -0.08743 -0.29935 0.00551 0.21373 0.23992 -0.18948 -0.08275 0.22094 -0.20717 0.20549 0.14314 -0.44008 -0.00770 -0.27992 -0.08270 -0.08702 -0.15237 -0.08781 -0.34914 0.45365 0.26897 -0.16560 -0.27663 -0.97607 0.86909 -1.48803 -0.46700 -0.13445 -0.42348 1.12789 -1.35864 -0.24415 0.04241 0.97510 -0.05400 0.15840 0.14499 -0.27858 -0.13911 0.14647 -0.13434 0.10930 0.03160 -0.08298 0.16659 0.64679 -0.28456 -0.17650 -0.15212 0.13512 -0.08017 -0.01454 -0.03068 0.01396 -0.01633 0.01290 -0.00379 -0.02388 -0.00459 0.00293 -0.01729 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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 1.21338 0.76715 1.34251 1.19237 1.11810 0.55734 0.42817 0.34286 0.03498 0.03121 0.02552 1.13246 0.85927 0.95270 0.90794 1.05807 1.20128 1.13552 0.25382 0.35859 0.36098 1.13251 0.85924 0.97141 0.85118 1.28156 1.06001 1.04445 0.46398 0.33556 0.30239 1.15908 0.83123 0.82070 0.69037 0.94665 1.11166 1.07955 0.11153 0.34051 0.29433 1.15908 0.83138 0.82067 0.71876 0.97430 1.12957 1.04994 0.22981 0.42713 0.30262 1.17459 0.81395 0.73038 0.74455 0.91425 0.82428 0.77839 0.14025 0.13822 0.21211 1.17429 0.81422 0.72479 0.62418 0.85995 0.91217 0.89004 0.11287 0.17154 0.13183 1.17443 0.81411 0.74420 0.53008 0.80342 0.86004 0.87453 -0.02049 0.05524 0.15272 1.17427 0.81429 0.72497 0.60897 0.88882 0.87291 0.90852 0.12510 0.08639 0.15863 1.17443 0.81418 0.74561 0.61715 0.75570 0.89357 0.93187 0.06263 0.11991 0.19326 1.17452 0.81445 0.79597 0.11947 0.84748 0.80452 0.82946 0.12723 0.11685 0.08838 0.51081 0.17928 0.51204 0.22908 0.50864 0.27464 0.50268 0.24065 0.51122 0.28310 0.51017 0.24941 0.51313 0.29920 0.51623 0.25390 0.48961 0.19965 0.49323 0.19635 0.48763 0.16931 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 Br O O N N C C C C C C H H H H H H H H H H H -0.053584 -0.220612 -0.302287 -0.385616 -0.643272 -0.470977 -0.415886 0.011698 -0.362874 -0.308307 0.281682 0.309906 0.258878 0.216727 0.256668 0.205680 0.240416 0.187663 0.229877 0.310742 0.310417 0.343061 0.00000 2.37052953e-01 4.59842832e-01 1.35280662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6025 1.1688 0.3438 1.3592 -60.7814 -82.0067 -74.5076 -9.1878 -13.5112 -1.6060 11.6505 -9.5748 -2.0757 -9.1878 -13.5112 -1.6060 -88.3283 -67.7160 -28.8034 -6.0562 -18.9876 20.0910 -15.6499 -9.2018 -10.2687 -1.0219 -1567.4940 -912.7093 -352.2223 -152.1332 -98.6861 -171.2733 -94.6319 -4.5144 -79.8094 -482.1009 -365.2934 -197.4813 -41.8806 -4.5799 -65.9464 0 -507.9735716 4.359E-9 4.241E-5 8.6618956,-7.1186347,-1.5432609,-6.8309165,-10.045215,-1.1939937 C01 [X(C6H11Br1N2O2)] 0.237053 0.4598428 0.1352807 @ 0.000039496 0.000028077 -0.000001897 -0.000048559 0.000065473 -0.000043681 -0.000043686 -0.000007944 -0.000092218 -0.000114509 -0.000107582 0.000005212 -0.000016612 0.000074542 -0.000036833 0.000038625 0.000084061 0.000008888 -0.000022766 -0.000009860 0.000010675 -0.000014014 -0.000079546 0.000059047 -0.000018103 -0.000021319 0.000009882 0.000048377 -0.000020200 -0.000007116 0.000162089 -0.000040692 0.000080999 0.000013148 -0.000002390 -0.000002015 0.000003434 0.000001838 0.000006047 0.000011496 0.000005651 -0.000000312 -0.000048136 0.000034723 0.000019735 0.000011056 -0.000001708 0.000001675 0.000011061 -0.000009431 0.000001639 0.000008231 0.000015157 0.000002614 0.000000447 0.000002670 0.000000564 -0.000006751 -0.000000556 -0.000040854 -0.000011202 0.000004201 0.000027378 -0.000003121 -0.000015167 -0.000009431 211.98039999999992 AuxInfo=1/0/N:9,7,10,6,8,11,1,5,4,3,2/CRV:6.3,10.1/rA:22BrOO1NNCCCCCC3HHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s7;s2s9;s3s4s5;s6;s7;s7;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000224853 EM64L-G09RevD.01 1-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C6H11BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.98039999999992 0 1 AuxInfo=1/0/N:9,7,10,6,8,11,1,5,4,3,2/CRV:6.3,10.1/rA:22BrOO1NNCCCCCC3HHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s7;s2s9;s3s4s5;s6;s7;s7;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19852.inp" -scrdir="/scratch/" chk=000224853-Freq.chk nprocshared=4 mem=3GB #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 000224853 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 79 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000423 0.000105 0.025333 0.009121 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.672273e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 623.4754211261 133 303 133 42 42 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 22 22 22 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 0 211.98039999999992 AuxInfo=1/0/N:9,7,10,6,8,11,1,5,4,3,2/CRV:6.3,10.1/rA:22BrOO1NNCCCCCC3HHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s7;s2s9;s3s4s5;s6;s7;s7;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.401005 0.000000 5.458166 3.653030 0.000000 3.250835 2.363482 2.346603 0.000000 5.299051 4.357198 2.332030 2.352819 0.000000 2.063004 2.497164 4.090711 2.496996 4.788264 0.000000 2.957848 2.930756 5.087389 3.839564 6.150265 1.537890 0.000000 2.975777 1.480329 2.832596 1.434130 3.683408 1.543140 2.547535 0.000000 3.473766 2.491472 5.552554 4.275364 6.561350 2.557035 1.545228 2.945012 0.000000 4.053956 1.479234 4.623368 3.686809 5.732534 2.928784 2.529433 2.444366 1.539827 0.000000 4.631029 3.292920 1.267461 1.405056 1.390233 3.687912 4.934816 2.465711 5.377475 4.549802 0.000000 2.534952 3.447370 4.081854 2.761607 4.780359 1.102179 2.210327 2.183518 3.528580 3.925057 3.742371 0.000000 3.031862 3.921778 6.037608 4.660659 6.965292 2.180485 1.103267 3.502911 2.202838 3.499891 5.818384 2.563915 0.000000 3.930130 3.367390 4.883678 4.156860 6.320429 2.138641 1.112077 2.826934 2.182251 2.821752 5.005937 2.472595 1.780917 0.000000 3.958023 2.122390 2.328981 2.055353 3.876171 2.154224 2.806740 1.114489 3.316643 2.681194 2.499677 2.484987 3.819915 2.628975 0.000000 4.462507 3.442945 6.366459 5.310184 7.566179 3.507822 2.186310 3.929881 1.106541 2.178855 6.332210 4.364146 2.569692 2.482390 4.103799 0.000000 3.061707 2.775951 6.139745 4.511507 6.792774 2.879681 2.181212 3.382938 1.104609 2.173301 5.752816 3.899530 2.507739 3.093825 4.028021 1.786700 0.000000 4.841282 2.124415 4.336456 3.978554 5.858324 3.320061 2.826254 2.703187 2.194215 1.113231 4.571770 4.129955 3.851972 2.663690 2.457837 2.504221 3.100715 0.000000 4.717916 2.057602 5.338280 4.417467 6.293076 3.921426 3.502513 3.355489 2.203968 1.101926 5.225524 4.961341 4.365841 3.851901 3.650801 2.580940 2.494134 1.801533 0.000000 2.805071 2.730216 3.262849 1.022250 2.551084 2.780707 4.191867 2.103214 4.554468 4.119240 2.126891 3.089377 4.873425 4.724908 2.970652 5.646269 4.544131 4.630152 4.736102 0.000000 5.052207 4.562371 3.258629 2.578633 1.017569 4.954463 6.383637 3.998061 6.746593 6.014373 2.130265 4.995632 7.119582 6.715051 4.435404 7.804496 6.814424 6.313477 6.510592 2.354204 0.000000 6.294148 5.170378 2.539053 3.271469 1.016507 5.661737 6.978588 4.508605 7.400919 6.486342 2.060772 5.585416 7.821494 7.039411 4.516275 8.365121 7.702970 6.489807 7.026529 3.562752 1.755110 0.000000 C6H11BrN2O2 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 0 211.98039999999992 AuxInfo=1/0/N:9,7,10,6,8,11,1,5,4,3,2/CRV:6.3,10.1/rA:22BrOO1NNCCCCCC3HHHHHHHHHHH/rB:;;;;s1;s6;s2s4s6;s7;s2s9;s3s4s5;s6;s7;s7;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0356768 0.5379999 0.3998183 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= 3828 NPrTT= 18970 LenC2= 3661 LenP2D= 12902. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 133 RedAO= T EigKep= 2.64D-03 NBF= 133 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 133 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= 132 132 132 132 132 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -507.735035866198 -507.429442002530 0.305593863667 -507.801578475311 -0.372136472781 -507.962572743002 -0.160994267691 -507.969954626878 -0.007381883876 -507.973318658836 -0.003364031959 -507.973479978565 -0.000161319728 -507.973519490974 -0.000039512409 -507.973523969231 -0.000004478257 -507.973524551630 -0.000000582399 -507.973524636722 -0.000000085092 -507.973524640868 -0.000000004147 -507.973524641700 -0.000000000831 -507.973524641733 -0.000000000033 -507.973524641738 -0.000000000005 -507.973524642 15 4.967362255858e+02 -2.428984023324e+03 8.007988519700e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=40983878. IVT= 73477 IEndB= 73477 NGot= 402653184 MDV= 362872292 LenX= 362872292 LenY= 362854162 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652827 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=40917038. 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= 8911 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 68 vectors produced by pass 0 Test12= 5.54D-15 1.45D-09 XBig12= 1.34D+02 4.26D+00. AX will form 68 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 5.54D-15 1.45D-09 XBig12= 1.89D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 5.54D-15 1.45D-09 XBig12= 7.49D-02 5.02D-02. 66 vectors produced by pass 3 Test12= 5.54D-15 1.45D-09 XBig12= 2.94D-05 5.06D-04. 40 vectors produced by pass 4 Test12= 5.54D-15 1.45D-09 XBig12= 2.95D-09 7.35D-06. 3 vectors produced by pass 5 Test12= 5.54D-15 1.45D-09 XBig12= 2.30D-13 7.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 309 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.897 1.534 108.868 -3.412 12.665 76.209 163.292 -14.310 189.512 -15.673 42.769 134.850 (Enter /mnt/data/applications/G09/g09/l716.exe) PT704.700S Fri Dec 1 19:31:09 2017 -18.76419 -18.72639 -14.02490 -14.02073 -10.03082 -9.99605 -9.97033 -9.94625 -9.92177 -9.90643 -0.96060 -0.93875 -0.85021 -0.82118 -0.76659 -0.71671 -0.68564 -0.61091 -0.58682 -0.55270 -0.52984 -0.50599 -0.48344 -0.45339 -0.43449 -0.43037 -0.40674 -0.39301 -0.38373 -0.36837 -0.34937 -0.34517 -0.32417 -0.31842 -0.30784 -0.27290 -0.25166 -0.24441 -0.22892 -0.22233 -0.21594 -0.20728 -0.06330 0.00330 0.01678 0.03336 0.05094 0.06512 0.06825 0.09073 0.09783 0.10849 0.11027 0.11195 0.11631 0.13074 0.14768 0.15328 0.16487 0.17388 0.19016 0.19903 0.20862 0.21140 0.21569 0.23000 0.25636 0.26929 0.27714 0.29668 0.30590 0.32180 0.32395 0.33539 0.35223 0.36078 0.37578 0.38877 0.39055 0.40532 0.40932 0.43075 0.43339 0.44888 0.45960 0.46580 0.48539 0.49225 0.50895 0.53843 0.57242 0.58484 0.62113 0.68551 0.75458 0.78986 0.79854 0.80234 0.82553 0.84423 0.87128 0.89264 0.91868 0.94605 0.95087 0.98387 1.00173 1.03015 1.04994 1.07197 1.08239 1.10068 1.11023 1.15714 1.17643 1.18957 1.28703 1.33158 1.40277 1.47561 1.65488 1.74123 6.84122 22.36472 22.43454 22.53531 22.57316 22.62587 22.64799 31.44409 31.49090 41.54271 41.54544 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 Br O O N N C C C C C C H H H H H H H H H H H -0.053722 -0.220671 -0.302289 -0.385602 -0.643332 -0.470921 -0.415715 0.011875 -0.363167 -0.308139 0.281679 0.309878 0.258881 0.216685 0.256666 0.205720 0.240462 0.187623 0.229866 0.310745 0.310426 0.343053 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O N N C C C C C C -0.053722 -0.220671 -0.302289 -0.074856 0.010146 -0.161044 0.059851 0.268541 0.083015 0.109350 0.281679 0.00000 3.96912586e-01 -3.57453627e-01 1.78752999e-02 1.14896725e+02 1.53402543e+00 1.08868163e+02 -3.41207845e+00 1.26645549e+01 7.62094780e+01 -10.3600 -4.6747 -0.0002 0.0000 0.0004 13.6618 52.5239 73.3558 74.1277 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 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