Gaussian 09 GINC-KIMIK2021 CBGUSER 000178475 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 268.0484999999998 0 1 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6816.inp" -scrdir="/scratch/" chk=000178475.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000178475 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 79 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 13 13 13 14 14 15 16 16 16 12 6 12 13 7 12 8 15 9 14 7 10 8 9 11 11 17 18 19 20 21 15 16 22 23 24 25 1.9042 1.3709 1.3668 1.4456 1.3775 1.3141 1.3509 1.3445 1.3449 1.3501 1.3905 1.3926 1.408 1.4054 1.3945 1.4019 1.0838 1.0893 1.0931 1.091 1.0932 1.3749 1.489 1.0834 1.0946 1.0949 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 12 7 8 9 2 2 7 3 3 6 4 4 7 5 5 8 6 6 11 9 9 10 1 1 2 2 2 2 19 19 20 5 5 15 4 4 14 14 14 14 23 23 24 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 13 13 12 15 14 7 10 10 6 8 8 7 9 9 8 11 11 11 17 17 10 18 18 2 3 3 19 20 21 20 21 21 15 16 16 14 22 22 23 24 25 24 25 25 107.741 125.7762 126.4828 105.1031 115.9708 117.6386 104.5537 132.3707 123.0756 110.6797 130.6564 118.6638 116.7955 123.0819 120.1226 119.3447 121.8377 118.8176 116.7684 122.6177 120.6139 122.552 119.2829 118.1651 125.4146 122.6628 111.9225 108.3506 110.7237 108.3679 109.3783 110.6725 109.3391 122.2065 117.3805 120.413 121.7576 115.7396 122.5029 110.3752 111.0439 110.383 107.9549 109.0515 107.9517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 6 6 13 13 6 6 6 12 12 12 12 12 7 7 15 15 8 8 14 14 9 9 2 2 10 10 2 2 7 7 3 3 6 6 4 4 7 7 5 5 8 8 6 6 17 17 5 5 16 16 5 5 5 15 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 13 13 7 7 12 12 8 8 15 15 9 9 14 14 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 7 10 7 10 1 3 1 3 19 20 21 19 20 21 6 8 1 2 7 9 14 22 8 11 15 16 3 8 3 8 11 17 11 17 4 9 4 9 5 11 5 11 10 18 10 18 9 18 9 18 4 22 4 22 23 24 25 23 24 25 0.0058 -179.9785 179.9408 -0.0435 179.9236 0.0104 -0.0108 -179.924 -119.5384 0.4127 120.3265 60.3846 -179.6643 -59.7505 0.0257 179.9551 -179.9379 -0.022 179.9684 -0.0339 0.0287 -179.987 -0.0002 179.9939 -0.0046 179.9942 -0.0195 -179.9585 179.9666 0.0277 179.9768 -0.0125 -0.005 -179.9943 0.0363 -179.9615 179.961 -0.0367 0.0204 -179.9738 -179.9819 0.0238 -179.9947 -0.0042 -0.0006 179.9899 -0.0088 -179.9994 179.9807 -0.0099 -0.0104 -179.9937 179.9908 0.0075 -119.6924 -0.0069 119.6796 60.3064 179.9919 -60.3215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 150 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 32988 LenC2= 5951 LenP2D= 20406. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 2.63D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00911 0.01089 0.01641 0.01702 0.02060 0.02069 0.02097 0.02106 0.02124 0.02133 0.02150 0.02156 0.02172 0.02276 0.02382 0.02403 0.02406 0.02422 0.07281 0.07447 0.07486 0.07695 0.13036 0.16000 0.16000 0.16000 0.16000 0.16000 0.16051 0.16151 0.16430 0.18080 0.21614 0.22604 0.23432 0.24676 0.25000 0.25000 0.25000 0.25000 0.25031 0.25266 0.28500 0.33842 0.34257 0.34282 0.34305 0.34451 0.34475 0.34771 0.34928 0.35543 0.35576 0.38286 0.39294 0.39836 0.42719 0.43516 0.45347 0.45889 0.46732 0.47077 0.48805 0.50017 0.51491 0.51913 0.55366 0.57643 0.61184 RFO step: Lambda=-1.13253896D-05. 1 2 3 0.00127464 0.00000128 0.00000000 0.00000108 0.00000014 0.00000014 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 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.63371 2.66013 2.65086 2.77353 2.66123 2.51789 2.61462 2.54783 2.62258 2.55944 2.70340 2.68784 2.70876 2.75026 2.71862 2.63481 2.06916 2.06693 2.08534 2.08001 2.08523 2.72289 2.85579 2.07262 2.09050 2.08055 2.09051 1.83896 2.22357 2.22066 1.81620 2.03032 2.05202 1.84078 2.28989 2.15252 1.92982 2.26725 2.08611 2.12852 2.11146 2.04321 2.10881 2.05971 2.11466 2.05068 2.12957 2.10294 2.11918 2.04423 2.11977 2.10714 2.17703 1.99901 1.93278 1.90149 1.93229 1.89840 1.90008 1.89820 2.10542 2.06437 2.11340 2.15835 2.03089 2.09395 1.94250 1.90998 1.94249 1.89939 1.86891 1.89938 0.00015 -3.14146 3.14104 -0.00057 3.14135 -0.00010 0.00045 -3.14099 -2.07973 0.00750 2.09417 1.06101 -3.13494 -1.04827 0.00011 -3.14145 -3.14144 -0.00001 -3.14159 0.00000 0.00000 3.14157 0.00000 3.14158 0.00000 3.14156 -0.00017 3.14139 3.14144 -0.00018 -3.14141 0.00026 0.00016 -3.14135 0.00005 -3.14154 -3.14151 0.00009 0.00000 -3.14158 3.14159 0.00001 3.14157 -0.00007 -0.00003 3.14151 -0.00005 -3.14158 3.14146 -0.00007 0.00000 -3.14157 -3.14156 0.00006 -2.10006 -0.00007 2.09989 1.04151 3.14149 -1.04173 0.00012 -0.00027 0.00005 -0.00027 0.00029 -0.00120 0.00014 -0.00099 0.00050 -0.00070 -0.00088 -0.00008 -0.00052 -0.00120 -0.00049 0.00011 -0.00018 0.00003 -0.00007 -0.00017 -0.00007 0.00021 -0.00013 -0.00010 -0.00011 -0.00008 -0.00011 -0.00002 -0.00016 0.00018 0.00018 0.00005 -0.00011 0.00006 0.00003 -0.00008 -0.00014 0.00004 0.00010 -0.00035 0.00014 0.00021 -0.00007 0.00005 0.00002 -0.00020 0.00004 0.00016 -0.00005 -0.00005 0.00010 0.00008 0.00000 -0.00008 -0.00002 0.00016 -0.00002 -0.00007 0.00002 -0.00007 0.00006 0.00017 -0.00023 -0.00007 0.00015 -0.00008 -0.00008 0.00029 -0.00008 -0.00012 0.00009 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00043 0.00048 -0.00013 0.00094 -0.00058 0.00064 -0.00119 0.00116 -0.00040 -0.00067 -0.00042 -0.00070 -0.00077 0.00015 0.00008 -0.00004 -0.00021 -0.00007 -0.00004 -0.00007 0.00105 -0.00015 0.00011 -0.00003 -0.00013 -0.00003 -0.00074 0.00016 0.00058 0.00000 0.00039 -0.00010 0.00071 -0.00073 0.00002 -0.00041 -0.00042 0.00083 0.00115 -0.00029 -0.00086 0.00015 -0.00078 0.00062 -0.00040 -0.00084 0.00124 -0.00022 -0.00193 0.00215 -0.00163 0.00119 0.00044 0.00018 0.00017 0.00018 -0.00016 -0.00023 -0.00016 -0.00021 0.00063 -0.00042 0.00005 0.00125 -0.00130 0.00006 -0.00023 0.00006 0.00036 -0.00058 0.00036 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00003 0.00006 0.00003 0.00005 0.00008 0.00003 0.00004 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00032 0.00001 0.00034 -0.00033 0.00000 0.00032 0.00096 -0.00060 0.00010 -0.00068 0.00037 -0.00183 0.00005 -0.00140 0.00059 -0.00123 -0.00149 0.00034 -0.00094 -0.00238 -0.00104 0.00021 -0.00045 0.00026 -0.00012 -0.00043 -0.00012 0.00033 -0.00027 -0.00029 -0.00027 -0.00014 -0.00027 0.00039 -0.00083 0.00044 0.00049 -0.00032 -0.00040 -0.00014 0.00031 -0.00017 -0.00015 0.00040 -0.00025 -0.00170 0.00074 0.00097 -0.00016 0.00034 -0.00018 -0.00031 0.00035 -0.00005 -0.00005 0.00041 -0.00036 0.00100 -0.00041 -0.00059 -0.00007 0.00076 -0.00007 -0.00039 0.00017 -0.00042 0.00039 0.00039 -0.00078 -0.00025 0.00032 -0.00007 -0.00053 0.00206 -0.00052 -0.00094 0.00081 -0.00094 0.00012 0.00010 0.00004 0.00002 -0.00008 -0.00025 0.00000 -0.00017 0.00028 0.00024 0.00016 0.00019 0.00015 0.00007 -0.00018 -0.00016 0.00008 0.00027 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00004 0.00004 0.00002 0.00005 0.00004 -0.00004 0.00003 -0.00006 0.00000 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00005 0.00003 -0.00001 -0.00003 0.00003 -0.00001 -0.00003 -0.00007 0.00014 -0.00002 -0.00018 0.00020 0.00004 -0.00012 0.00102 -0.00017 0.00058 -0.00082 0.00130 -0.00241 0.00069 -0.00259 0.00175 -0.00163 -0.00216 -0.00008 -0.00164 -0.00315 -0.00089 0.00028 -0.00049 0.00005 -0.00019 -0.00047 -0.00019 0.00138 -0.00042 -0.00019 -0.00030 -0.00027 -0.00030 -0.00035 -0.00067 0.00103 0.00049 0.00007 -0.00050 0.00057 -0.00042 -0.00015 -0.00056 -0.00002 0.00058 -0.00056 0.00045 0.00011 0.00000 -0.00044 0.00044 -0.00070 -0.00049 0.00119 -0.00027 -0.00152 0.00179 -0.00063 0.00077 -0.00015 0.00011 0.00093 0.00011 -0.00055 -0.00006 -0.00058 0.00018 0.00102 -0.00120 -0.00019 0.00157 -0.00137 -0.00047 0.00183 -0.00046 -0.00059 0.00022 -0.00059 0.00010 0.00008 0.00004 0.00002 -0.00009 -0.00022 -0.00003 -0.00015 0.00030 0.00027 0.00022 0.00022 0.00020 0.00015 -0.00015 -0.00013 0.00010 0.00023 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00003 0.00003 0.00000 0.00005 0.00003 -0.00001 0.00005 -0.00004 0.00002 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00003 -0.00002 -0.00003 0.00000 -0.00002 -0.00004 -0.00007 -0.00018 -0.00001 0.00016 -0.00013 0.00004 0.00021 3.63473 2.65996 2.65144 2.77271 2.66253 2.51548 2.61531 2.54524 2.62433 2.55781 2.70125 2.68776 2.70712 2.74712 2.71773 2.63509 2.06867 2.06698 2.08515 2.07954 2.08503 2.72427 2.85537 2.07243 2.09020 2.08028 2.09020 1.83861 2.22290 2.22168 1.81669 2.03039 2.05152 1.84135 2.28947 2.15237 1.92927 2.26723 2.08669 2.12797 2.11190 2.04331 2.10880 2.05928 2.11510 2.04998 2.12908 2.10413 2.11891 2.04271 2.12157 2.10651 2.17781 1.99887 1.93289 1.90242 1.93240 1.89785 1.90002 1.89762 2.10560 2.06539 2.11220 2.15816 2.03245 2.09258 1.94203 1.91180 1.94203 1.89880 1.86913 1.89879 0.00026 -3.14138 3.14108 -0.00055 3.14126 -0.00031 0.00043 -3.14114 -2.07943 0.00777 2.09439 1.06123 -3.13475 -1.04812 -0.00004 -3.14157 -3.14135 0.00022 -3.14159 0.00001 0.00000 -3.14159 0.00002 -3.14159 -0.00001 -3.14159 -0.00014 3.14140 3.14149 -0.00015 -3.14142 0.00031 0.00012 -3.14133 0.00002 -3.14157 -3.14150 0.00009 -0.00001 -3.14159 3.14158 0.00000 3.14157 -0.00008 -0.00004 3.14150 -0.00002 -3.14156 3.14143 -0.00010 0.00001 -3.14159 3.14158 -0.00001 -2.10023 -0.00008 2.10005 1.04138 3.14152 -1.04152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001203 0.000231 0.004339 0.001275 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.617584e-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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 10 11 13 13 13 14 14 15 16 16 16 12 6 12 13 7 12 8 15 9 14 7 10 8 9 11 11 17 18 19 20 21 15 16 22 23 24 25 1.9229 1.4077 1.4028 1.4677 1.4083 1.3324 1.3836 1.3483 1.3878 1.3544 1.4306 1.4223 1.4334 1.4554 1.4386 1.3943 1.095 1.0938 1.1035 1.1007 1.1035 1.4409 1.5112 1.0968 1.1062 1.101 1.1062 -DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.001|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 A43 A44 A45 6 6 12 7 8 9 2 2 7 3 3 6 4 4 7 5 5 8 6 6 11 9 9 10 1 1 2 2 2 2 19 19 20 5 5 15 4 4 14 14 14 14 23 23 24 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 13 13 12 15 14 7 10 10 6 8 8 7 9 9 8 11 11 11 17 17 10 18 18 2 3 3 19 20 21 20 21 21 15 16 16 14 22 22 23 24 25 24 25 25 105.3645 127.4013 127.2342 104.0607 116.3286 117.5722 105.469 131.2008 123.3302 110.5708 129.9037 119.5255 121.9554 120.9775 117.0671 120.8257 118.0129 121.1613 117.4955 122.0151 120.4894 121.4204 117.1257 121.4539 120.7301 124.7348 114.535 110.7401 108.9471 110.7119 108.7705 108.8663 108.7587 120.6316 118.2797 121.0887 123.6643 116.3614 119.9743 111.2972 109.4336 111.2967 108.8271 107.0804 108.8266 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 12 12 13 13 6 6 13 13 6 6 6 12 12 12 12 12 7 7 15 15 8 8 14 14 9 9 2 2 10 10 2 2 7 7 3 3 6 6 4 4 7 7 5 5 8 8 6 6 17 17 5 5 16 16 5 5 5 15 15 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14 6 6 6 6 12 12 12 12 13 13 13 13 13 13 7 7 12 12 8 8 15 15 9 9 14 14 7 7 7 7 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 7 10 7 10 1 3 1 3 19 20 21 19 20 21 6 8 1 2 7 9 14 22 8 11 15 16 3 8 3 8 11 17 11 17 4 9 4 9 5 11 5 11 10 18 10 18 9 18 9 18 4 22 4 22 23 24 25 23 24 0.0088 -179.9924 179.9686 -0.0326 179.9859 -0.0055 0.026 -179.9654 -119.1598 0.4296 119.9873 60.7915 -179.6191 -60.0614 0.0063 -179.9918 -179.9914 -0.0004 -179.9997 -0.0001 0.0 -180.0013 -0.0001 -180.0006 0.0 -180.0019 -0.0096 179.9886 179.9914 -0.0103 -179.9897 0.0151 0.009 -179.9862 0.0028 -179.9968 -179.9951 0.0053 0.0002 -179.9993 179.9998 0.0003 179.999 -0.0043 -0.0015 179.9952 -0.003 -179.9995 179.9923 -0.0043 0.0001 -179.9985 180.002 0.0033 -120.3243 -0.0042 120.3148 59.6739 179.9939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.0484999999998 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.917280 0.000000 2.837929 2.221768 0.000000 5.725267 4.525810 2.918858 0.000000 7.644370 5.463439 4.898871 2.802146 0.000000 4.062789 1.370894 2.276813 3.617789 4.125083 0.000000 3.987033 2.184222 1.377523 2.349902 3.659471 1.390490 0.000000 5.320004 3.517835 2.531236 1.350872 2.374135 2.407063 1.407957 0.000000 6.409870 4.122982 3.764990 2.423348 1.344901 2.780246 2.437953 1.405412 0.000000 5.392055 2.528211 3.603327 4.176071 3.683961 1.392594 2.446698 2.826675 2.452273 0.000000 6.411447 3.717219 4.145899 3.669295 2.394165 2.379735 2.784179 2.410221 1.394493 1.401887 0.000000 1.904192 1.366804 1.314119 4.164070 5.788895 2.211203 2.137245 3.523618 4.525278 3.586416 4.520094 0.000000 3.352490 1.445577 3.612869 5.944998 6.589309 2.507223 3.595153 4.862360 5.249896 3.157796 4.534771 2.511458 0.000000 7.908345 6.129943 5.072856 2.375715 1.350097 4.891459 4.068053 2.660100 2.305676 4.757301 3.604817 6.169125 7.398540 0.000000 7.069126 5.744605 4.261112 1.344477 2.385785 4.692367 3.564532 2.285424 2.706941 4.954713 4.099611 5.490220 7.127195 1.374948 0.000000 9.373209 7.607716 6.535291 3.733213 2.426736 6.346439 5.557049 4.149106 3.658903 6.087070 4.820884 7.653767 8.851942 1.489025 2.486066 0.000000 5.812878 2.902385 4.453262 5.259844 4.557151 2.177375 3.435379 3.910347 3.428783 1.083775 2.165016 4.169649 3.012280 5.722944 6.013072 6.983470 0.000000 7.426485 4.641607 5.233168 4.563339 2.643745 3.365125 3.873421 3.397526 2.148724 2.143203 1.089259 5.552810 5.264923 3.984301 4.762497 4.953929 2.468100 0.000000 3.255420 2.068718 3.985783 6.447746 7.223322 3.188342 4.144780 5.437236 5.893407 3.879412 5.223975 2.815983 1.093122 7.987966 7.656809 9.443796 3.721473 5.950293 0.000000 4.433144 2.096702 4.305509 6.248791 6.413517 2.634705 3.950783 5.030528 5.119782 2.761328 4.156608 3.388824 1.091005 7.381715 7.313525 8.778237 2.271670 4.700425 1.782310 0.000000 3.246891 2.068975 3.984906 6.451277 7.230616 3.192893 4.147491 5.441838 5.900246 3.887096 5.232090 2.812393 1.093172 7.994193 7.661363 9.450494 3.730184 5.959452 1.798236 1.781918 0.000000 7.577547 6.586524 4.871520 2.060716 3.375201 5.635559 4.408650 3.254098 3.790253 6.002391 5.182433 6.161539 8.003442 2.159891 1.083406 2.736088 7.069834 5.834759 8.492830 8.269786 8.496671 0.000000 9.722967 8.104992 6.907925 4.072832 3.148697 6.887034 6.023544 4.643071 4.294634 6.705658 5.482862 8.066140 9.378653 2.133172 2.799789 1.094641 7.618999 5.650281 10.033370 9.350346 9.878705 2.790709 0.000000 9.974097 7.956739 7.154743 4.516519 2.509354 6.630150 6.042386 4.659559 3.852345 6.140456 4.779132 8.176811 9.098470 2.141730 3.394283 1.094947 6.922278 4.666797 9.717756 8.893553 9.725363 3.796105 1.770908 0.000000 9.722723 8.105109 6.908158 4.072951 3.148706 6.887211 6.023897 4.643290 4.294734 6.705699 5.482873 8.066318 9.378428 2.133270 2.800009 1.094641 7.618922 5.650158 9.871442 9.351296 10.038809 2.790918 1.782900 1.770872 0.000000 1.1144636 0.1983714 0.1687606 -9.95860 -9.95475 -9.94781 -9.94530 -9.94361 -9.93479 -9.93465 -9.93208 -9.91615 -9.88921 -0.98877 -0.91945 -0.85551 -0.84040 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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 -14.08232 -14.00582 -14.00580 -13.99990 -10.00944 -9.95860 -9.95475 -9.94781 -9.94530 -9.94361 -9.93479 -9.93465 -9.93208 -9.91615 -9.88921 -0.98877 -0.91945 -0.85551 -0.84040 -0.80349 -0.77560 -0.72895 -0.69280 -0.68689 -0.65959 -0.61395 -0.59358 -0.56859 -0.54345 -0.51565 -0.49612 -0.48026 -0.46233 -0.45778 -0.43630 -0.41314 -0.41258 -0.39593 -0.39127 -0.39014 -0.38195 -0.36487 -0.36112 -0.34564 -0.33664 -0.32157 -0.30598 -0.28029 -0.27760 -0.26884 -0.23795 -0.22704 -0.22632 -0.20908 -0.19189 -0.09877 -0.05852 -0.05562 -0.03016 0.00376 0.03466 0.04194 0.04709 0.04767 0.07791 0.08216 0.10080 0.10808 0.11764 0.12764 0.13716 0.14056 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1.17419 0.81375 0.76102 0.37595 0.94197 0.86868 0.84582 -0.02852 0.11242 0.21528 1.17423 0.81373 0.76774 0.35200 0.93994 0.90300 0.80288 -0.05848 0.12119 0.21729 1.17423 0.81383 0.77055 0.29556 0.89546 0.95149 0.80625 0.05009 0.01013 0.20448 1.17431 0.81408 0.74900 0.52480 0.93102 0.92984 0.78287 0.13133 0.09405 0.24897 1.17433 0.81399 0.75187 0.56461 0.92096 0.94725 0.76661 0.00491 0.15560 0.23107 1.17426 0.81423 0.75511 0.55005 0.87496 0.81474 0.89062 -0.00008 0.13034 0.23618 1.17417 0.81434 0.73510 0.72011 0.85267 0.89452 0.97799 0.12239 0.14475 0.20888 1.17436 0.81408 0.77489 0.30577 0.93810 0.89587 0.75831 -0.13710 0.01894 0.21494 1.17432 0.81407 0.76885 0.48529 0.89149 0.97381 0.76814 0.15777 0.21119 0.21010 1.17414 0.81428 0.72627 0.71635 0.87653 0.95544 0.92893 0.14684 0.25165 0.20252 0.51831 0.23964 0.51432 0.22577 0.51297 0.22488 0.51529 0.24307 0.51292 0.22495 0.52092 0.21255 0.51104 0.25821 0.50930 0.23386 0.51104 0.25819 -1.8160 -4.0283 -0.0025 4.4187 -78.9056 -103.0150 -102.3847 15.5344 0.0060 -0.0022 15.8628 -8.2466 -7.6163 15.5344 0.0060 -0.0022 90.8020 -77.5815 0.0321 29.2428 -5.4693 -0.0014 38.3021 -12.0926 0.0118 0.0085 -4707.1897 -1193.4614 -124.9428 299.4051 -0.1903 223.9062 0.0029 -0.1053 0.0864 -1000.0759 -882.3295 -241.3472 -0.0539 -0.0355 70.2201 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.0484999999998 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902050 0.000000 2.896958 2.301161 0.000000 5.949256 4.717930 3.070520 0.000000 7.790510 5.572081 5.030486 2.878676 0.000000 4.082882 1.407679 2.333558 3.753820 4.187901 0.000000 4.044052 2.258838 1.408261 2.463400 3.746651 1.430580 0.000000 5.407240 3.618409 2.574443 1.383598 2.472676 2.474341 1.433413 0.000000 6.480825 4.184694 3.826365 2.470896 1.387810 2.801131 2.464008 1.455377 0.000000 5.430205 2.577273 3.689414 4.302468 3.710747 1.422346 2.511115 2.919102 2.470838 0.000000 6.471145 3.772418 4.240272 3.784545 2.423040 2.407953 2.852408 2.520836 1.438634 1.394279 0.000000 1.922875 1.402774 1.332408 4.321203 5.893133 2.235115 2.161074 3.571074 4.566041 3.639793 4.577134 0.000000 3.309052 1.467689 3.708962 6.159342 6.712785 2.577880 3.696163 4.994311 5.339665 3.237461 4.610357 2.571649 0.000000 8.136268 6.291359 5.254162 2.459211 1.354397 4.993929 4.191060 2.760929 2.345305 4.815079 3.652726 6.329482 7.571491 0.000000 7.295978 5.907244 4.411017 1.348252 2.428836 4.793018 3.658882 2.320957 2.730942 5.031607 4.169516 5.636148 7.308414 1.440892 0.000000 9.632394 7.786920 6.742225 3.827684 2.461223 6.466674 5.702278 4.271704 3.730675 6.156409 4.883579 7.838337 9.038804 1.511220 2.570744 0.000000 5.826136 2.932981 4.539938 5.397412 4.588185 2.207550 3.505413 4.014052 3.464565 1.094952 2.166133 4.220078 3.071310 5.782099 6.098825 7.049254 0.000000 7.501737 4.722980 5.333959 4.636936 2.601358 3.419088 3.945007 3.487357 2.168156 2.175296 1.093774 5.629259 5.377275 3.950882 4.774875 4.925488 2.520601 0.000000 3.239660 2.125783 4.119384 6.702382 7.378574 3.286819 4.279927 5.601238 6.012666 3.977749 5.322156 2.918340 1.103513 8.199603 7.880240 9.669461 3.789681 6.079957 0.000000 4.397486 2.101121 4.389564 6.432557 6.497710 2.681219 4.033133 5.146793 5.184766 2.814374 4.200942 3.435988 1.100693 7.507700 7.455771 8.913876 2.310240 4.790434 1.791912 0.000000 3.228648 2.125389 4.116922 6.704219 7.384918 3.290858 4.281558 5.604438 6.018546 3.985412 5.329908 2.913492 1.103455 8.204621 7.883263 9.674980 3.799024 6.088947 1.795230 1.791732 0.000000 7.883581 6.796926 5.070873 2.081808 3.413509 5.772781 4.539188 3.307263 3.827635 6.104899 5.266244 6.363716 8.231097 2.204136 1.096781 2.790490 7.179815 5.850961 8.767888 8.451439 8.770104 0.000000 10.019122 8.313243 7.138251 4.173981 3.202006 7.032891 6.189876 4.776658 4.382966 6.800730 5.568704 8.279108 9.595350 2.173009 2.891446 1.106246 7.710979 5.645384 10.288531 9.514821 10.137227 2.848363 0.000000 10.177627 8.088196 7.328382 4.603307 2.523947 6.710463 6.157944 4.770904 3.909332 6.167409 4.806344 8.318947 9.233838 2.145485 3.469210 1.100982 6.941909 4.602459 9.887588 8.977814 9.894226 3.849400 1.795005 0.000000 10.019168 8.313325 7.138289 4.174052 3.201947 7.032914 6.189902 4.776683 4.382937 6.800692 5.568644 8.279179 9.595325 2.173003 2.891525 1.106248 7.710895 5.645266 10.131462 9.516128 10.292955 2.848478 1.779452 1.795001 0.000000 1.1228039 0.1884450 0.1616953 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 32988 LenC2= 5907 LenP2D= 20172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 3.02D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 174 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -655.871684161202 -655.654132627523 0.217551533678 -655.975081713935 -0.320949086412 -656.055251945616 -0.080170231680 -656.071847953229 -0.016596007613 -656.078069431405 -0.006221478177 -656.078675075171 -0.000605643766 -656.078771977184 -0.000096902013 -656.078786725007 -0.000014747823 -656.078788301858 -0.000001576851 -656.078788413037 -0.000000111180 -656.078788429279 -0.000000016242 -656.078788431600 -0.000000002321 -656.078788431684 -0.000000000084 -656.078788431704 -0.000000000020 -656.078788431713 -0.000000000009 -656.078788432 16 6.455003604891e+02 -3.514735911943e+03 1.216590259968e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.14467384e-01 -1.58484409e+00 -9.90091307e-04 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 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.008251195 -0.001181256 0.000017364 -0.028970201 -0.025339850 0.000095731 0.010701254 0.030570145 0.000057952 0.011287558 0.023513440 0.000046181 0.029758072 -0.011003875 -0.000019513 -0.004034186 -0.004400625 0.000017449 0.009833815 0.003966213 -0.000069415 -0.019283754 0.030023080 0.000024897 -0.004888735 0.003090220 0.000012309 0.019689492 -0.012641190 -0.000002817 -0.022586523 -0.039806298 -0.000002932 0.000516211 0.015997979 -0.000062929 -0.006380236 0.001965351 0.000007515 0.027796866 -0.037779842 0.000007505 -0.026229807 0.033596124 -0.000037481 0.007990715 -0.004074392 0.000005256 -0.002492650 -0.006731997 -0.000003266 0.004668798 -0.001600789 0.000000478 -0.008276332 -0.002771294 -0.003461789 0.002115539 -0.004791718 0.000015783 -0.008238537 -0.002678198 0.003355097 0.006091308 0.006063651 -0.000003620 0.004879539 0.005122054 0.003988042 -0.000564577 -0.004231905 0.000002627 0.004867566 0.005124971 -0.003990424 0.039806298 0.013308358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -656.099889138477 -656.099962186059 -0.000073047582 -656.099932158471 0.000030027588 -656.099970447322 -0.000038288851 -656.099971811743 -0.000001364421 -656.099971890000 -0.000000078257 -656.099971914355 -0.000000024355 -656.099971915526 -0.000000001171 -656.099971915642 -0.000000000116 -656.099971915659 -0.000000000017 -656.099971915676 -0.000000000018 -656.099971916 11 6.442270157420e+02 -3.472649121822e+03 1.196341083797e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132806886. IVT= 116871 IEndB= 116871 NGot= 939524096 MDV= 809633121 LenX= 809633121 LenY= 809600639 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= 16110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.086773 -14.013908 -14.012255 -14.010424 -10.015407 -9.966117 -9.964654 -9.956907 -9.956789 -9.954448 -9.948028 -9.944808 -9.936106 -9.922179 -9.897844 -0.967143 -0.902436 -0.846982 -0.834349 -0.793456 -0.768736 -0.717456 -0.688461 -0.683187 -0.651475 -0.606631 -0.585713 -0.561492 -0.537803 -0.510368 -0.490765 -0.470565 -0.455684 -0.449883 -0.430808 -0.409175 -0.402818 -0.396461 -0.387121 -0.385248 -0.382566 -0.361951 -0.358614 -0.349022 -0.339274 -0.317994 -0.302393 -0.277396 -0.277289 -0.269406 -0.244033 -0.236178 -0.223851 -0.210395 -0.194826 -0.099493 -0.065492 -0.060447 -0.041114 -0.005713 0.029345 0.032862 0.045643 0.045920 0.069738 0.079508 0.093554 0.102974 0.114562 0.120391 0.120909 0.130708 0.147192 0.150430 0.151651 0.156914 0.176488 0.185029 0.196499 0.205384 0.209073 0.212710 0.219985 0.239492 0.244897 0.245504 0.251923 0.253671 0.267403 0.268561 0.283047 0.294990 0.306564 0.306970 0.309146 0.316668 0.323421 0.342589 0.347802 0.353316 0.361480 0.366789 0.368619 0.374307 0.389687 0.392993 0.401479 0.412296 0.423897 0.424093 0.438451 0.444479 0.447690 0.462306 0.469011 0.481978 0.495882 0.503647 0.521909 0.537901 0.545972 0.560815 0.569978 0.585329 0.613257 0.616849 0.632306 0.646083 0.652456 0.663070 0.690522 0.716392 0.721265 0.733428 0.769431 0.828720 0.852300 0.869872 0.882951 0.891825 0.920948 0.935079 0.946450 0.982424 0.985778 0.992341 1.038313 1.041554 1.058014 1.073659 1.101687 1.118185 1.153201 1.169617 1.192204 1.233644 1.258463 1.280735 1.390499 1.397563 1.476661 1.507460 1.527248 8.266182 22.294853 22.399881 22.443063 22.516847 22.566964 22.596643 22.598572 22.635777 22.642569 22.709586 22.767412 31.478330 31.528011 31.546195 31.557275 22.045173 22.045783 22.045640 22.046180 15.956477 15.953292 15.957198 15.956144 15.953266 15.953860 15.952000 15.954282 15.955004 15.954327 15.955408 1.788163 1.782420 2.014158 2.090739 1.207067 1.072738 1.634608 1.678440 1.632995 1.617948 1.664335 1.626462 1.615494 1.631197 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2.666669 2.820879 2.824874 2.662750 2.674867 2.553981 2.521516 2.605494 2.528668 2.834697 2.916422 2.825041 2.796295 2.777540 2.803602 2.704100 2.828510 2.724916 4.005335 2.946393 4.173712 4.043718 4.134499 3.536183 57.397908 57.415037 57.400500 57.392324 57.405575 57.402205 57.415280 57.397228 57.381462 57.399013 57.382875 80.070986 80.067714 80.067279 80.066407 6.442270157420D+02 PT808.900S 2017-09-13T17:49:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br N N N N C C C C C C C C C C C H H H H H H H H H 0.063137 -0.097543 0.087081 0.056957 0.006331 0.320349 -0.080570 -0.033535 0.027926 -0.380263 -0.331195 -0.240401 -0.644926 0.241848 -0.455032 -0.792953 0.242052 0.259913 0.262158 0.241642 0.262131 0.266522 0.230754 0.256847 0.230770 0.00000 -9.96612 -9.96465 -9.95691 -9.95679 -9.95445 -9.94803 -9.94481 -9.93611 -9.92218 -9.89784 -0.96714 -0.90244 -0.84698 -0.83435 -0.79346 -0.76874 -0.71746 -0.68846 -0.68319 -0.65148 -0.60663 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-0.07736 0.01788 0.00491 -0.01120 0.06844 -0.03151 -0.01509 -0.09064 -0.01649 -0.00155 0.00086 0.01422 -0.00182 -0.00769 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.21610 0.79152 1.02313 1.27939 1.36185 0.24039 0.42834 0.54480 0.02383 0.01909 0.01520 1.15919 0.83102 0.82648 0.70678 0.97571 0.96431 1.14463 0.07531 0.04739 0.41298 1.15982 0.83021 0.89028 0.78305 0.89770 1.12362 0.88315 -0.13216 0.24083 0.27116 1.15983 0.83019 0.89567 0.76990 0.98850 1.11286 0.79775 -0.06765 0.20049 0.26403 1.15981 0.83021 0.89191 0.77079 0.97389 1.11697 0.81552 -0.01332 0.19958 0.28077 1.17432 0.81392 0.76105 0.32229 0.79989 0.95657 0.84360 -0.10231 -0.09778 0.21395 1.17429 0.81385 0.75730 0.43979 0.91909 0.85082 0.83989 -0.03765 0.08169 0.22736 1.17433 0.81384 0.76192 0.40872 0.91821 0.87839 0.79604 -0.09686 0.10809 0.22021 1.17436 0.81390 0.76388 0.40174 0.86741 0.92633 0.78865 0.03904 -0.00055 0.22049 1.17434 0.81411 0.74907 0.53124 0.92750 0.91824 0.78247 0.11452 0.08444 0.25186 1.17438 0.81401 0.75361 0.56912 0.92080 0.93112 0.75922 0.02313 0.16250 0.23203 1.17438 0.81422 0.76009 0.53653 0.85835 0.79867 0.87887 -0.01361 0.14228 0.23980 1.17422 0.81438 0.73364 0.72836 0.84988 0.87725 0.97283 0.12840 0.14529 0.21297 1.17445 0.81413 0.77409 0.35531 0.92089 0.87873 0.74583 -0.12882 0.02435 0.21725 1.17441 0.81411 0.76905 0.51654 0.88168 0.95246 0.75386 0.13145 0.20329 0.21868 1.17418 0.81431 0.72457 0.73014 0.86439 0.95095 0.92369 0.14381 0.25017 0.20710 0.51340 0.25085 0.51099 0.22635 0.50820 0.22754 0.51146 0.24884 0.50818 0.22754 0.51505 0.23621 0.50604 0.26227 0.50646 0.23981 0.50604 0.26227 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 Br N N N N C C C C C C C C C C C H H H H H H H H H 0.056366 -0.143794 0.052340 0.048418 -0.026131 0.314488 -0.066440 0.017109 0.004734 -0.347806 -0.339931 -0.189564 -0.637224 0.223798 -0.415554 -0.783313 0.235751 0.262661 0.264251 0.239700 0.264274 0.248746 0.231691 0.253737 0.231693 0.00000 -5.97868663e-01 -1.69551569e+00 -1.99162996e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5196 -4.3096 -0.0005 4.5696 -76.5528 -103.7709 -103.4971 16.3494 0.0012 0.0015 18.0542 -9.1640 -8.8902 16.3494 0.0012 0.0015 103.5108 -84.6748 0.0495 33.4392 -10.7962 0.0350 40.8452 -12.8009 0.0247 -0.0093 -4869.9953 -1203.7462 -127.2745 316.7265 -0.1691 218.8183 -0.0932 0.0223 -0.0450 -1048.3232 -936.9710 -241.5039 0.0217 -0.0254 65.5756 0 -656.0999719 5.015E-9 4.364E-4 13.4228205,-6.8131929,-6.6096276,12.1554041,0.0008926,0.0010983 C01 [X(C11H9Br1N4)] -0.5978687 -1.6955157 -0.0001992 @ -0.000099893 0.000073612 -0.000001871 -0.000063655 -0.000104422 0.000005038 -0.001314455 -0.000517397 0.000010251 0.000900993 0.000027875 -0.000000901 0.000843855 0.000587553 -0.000000270 0.000099598 0.000811715 -0.000006841 0.000513370 -0.000766538 -0.000001430 0.000126111 -0.001457884 -0.000002546 -0.001308475 0.000642290 0.000001016 -0.000225988 -0.000213155 0.000003386 0.000270213 0.000494754 -0.000001191 0.001135903 0.000618771 -0.000006470 0.000371334 -0.000021401 0.000001088 -0.000199918 -0.000844915 0.000003427 -0.001033695 0.000553538 -0.000002073 -0.000150561 0.000119085 -0.000002351 0.000038733 0.000179422 -0.000000813 0.000080480 0.000016477 0.000000063 0.000059674 -0.000037470 0.000042224 -0.000161395 0.000116404 0.000002363 0.000058809 -0.000037368 -0.000043708 0.000041669 -0.000145363 0.000001140 -0.000075000 -0.000119056 -0.000037834 0.000166713 0.000142710 -0.000000022 -0.000074420 -0.000119240 0.000038323 268.0484999999998 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000178475 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H9BrN4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.0484999999998 0 1 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14385.inp" -scrdir="/scratch/" chk=000178475-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 000178475 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 79 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.001435 0.000436 0.166302 0.034471 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.549343e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 975.9810519920 179 415 179 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 25 25 25 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 0 268.0484999999998 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.902049 0.000000 2.896959 2.301161 0.000000 5.949257 4.717931 3.070520 0.000000 7.790510 5.572081 5.030485 2.878675 0.000000 4.082883 1.407680 2.333558 3.753820 4.187901 0.000000 4.044051 2.258838 1.408260 2.463401 3.746651 1.430580 0.000000 5.407240 3.618409 2.574442 1.383598 2.472676 2.474341 1.433413 0.000000 6.480825 4.184694 3.826364 2.470896 1.387809 2.801131 2.464008 1.455376 0.000000 5.430205 2.577274 3.689414 4.302468 3.710747 1.422346 2.511115 2.919102 2.470838 0.000000 6.471145 3.772418 4.240271 3.784545 2.423040 2.407953 2.852408 2.520835 1.438634 1.394279 0.000000 1.922875 1.402773 1.332408 4.321204 5.893133 2.235115 2.161073 3.571074 4.566041 3.639793 4.577133 0.000000 3.309053 1.467689 3.708961 6.159342 6.712784 2.577880 3.696163 4.994310 5.339665 3.237460 4.610356 2.571649 0.000000 8.136268 6.291359 5.254162 2.459210 1.354398 4.993930 4.191060 2.760930 2.345305 4.815079 3.652727 6.329482 7.571491 0.000000 7.295977 5.907244 4.411017 1.348252 2.428836 4.793018 3.658882 2.320957 2.730942 5.031607 4.169516 5.636148 7.308414 1.440892 0.000000 9.632395 7.786921 6.742225 3.827684 2.461224 6.466675 5.702278 4.271705 3.730675 6.156409 4.883580 7.838337 9.038804 1.511220 2.570744 0.000000 5.826136 2.932982 4.539938 5.397412 4.588184 2.207550 3.505413 4.014051 3.464565 1.094952 2.166133 4.220078 3.071310 5.782100 6.098825 7.049255 0.000000 7.501737 4.722981 5.333958 4.636936 2.601357 3.419087 3.945007 3.487357 2.168157 2.175296 1.093774 5.629259 5.377275 3.950882 4.774875 4.925489 2.520601 0.000000 3.239660 2.125783 4.119383 6.702382 7.378574 3.286819 4.279927 5.601238 6.012666 3.977749 5.322156 2.918340 1.103513 8.199603 7.880239 9.669462 3.789682 6.079957 0.000000 4.397486 2.101121 4.389564 6.432557 6.497710 2.681219 4.033133 5.146793 5.184766 2.814374 4.200943 3.435988 1.100692 7.507700 7.455771 8.913876 2.310241 4.790434 1.791912 0.000000 3.228649 2.125389 4.116922 6.704219 7.384917 3.290858 4.281558 5.604438 6.018545 3.985412 5.329907 2.913492 1.103456 8.204621 7.883263 9.674981 3.799024 6.088947 1.795230 1.791732 0.000000 7.883581 6.796926 5.070873 2.081808 3.413510 5.772782 4.539189 3.307263 3.827635 6.104899 5.266244 6.363716 8.231097 2.204136 1.096782 2.790490 7.179816 5.850961 8.767888 8.451440 8.770104 0.000000 10.019122 8.313243 7.138250 4.173980 3.202006 7.032891 6.189876 4.776658 4.382966 6.800729 5.568704 8.279107 9.595350 2.173008 2.891446 1.106246 7.710978 5.645383 10.288530 9.514821 10.137226 2.848363 0.000000 10.177626 8.088196 7.328381 4.603306 2.523947 6.710462 6.157944 4.770903 3.909331 6.167409 4.806344 8.318946 9.233837 2.145484 3.469210 1.100982 6.941909 4.602459 9.887587 8.977814 9.894225 3.849400 1.795004 0.000000 10.019168 8.313325 7.138288 4.174051 3.201947 7.032914 6.189902 4.776683 4.382937 6.800692 5.568643 8.279178 9.595324 2.173002 2.891525 1.106248 7.710895 5.645266 10.131461 9.516128 10.292954 2.848478 1.779452 1.795001 0.000000 C11H9BrN4 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 0 268.0484999999998 AuxInfo=1/0/N:16,13,11,10,15,14,9,6,8,7,12,1,4,5,3,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2,14.2,15.2/rA:25BrNN2N2N2C3C3C3C3C3C3C3CC3C3CHHHHHHHHH/rB:;;;;s2;s3s6;s4s7;s5s8;s6;s9s10;s1s2s3;s2;s5;s4s14;s14;s10;s11;s13;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1228038 0.1884450 0.1616953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6441 NPrTT= 32988 LenC2= 5907 LenP2D= 20172. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 3.02D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 175 175 175 175 175 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -655.907250796988 -655.694607140603 0.212643656385 -655.998835377547 -0.304228236944 -656.078965974200 -0.080130596653 -656.093575271839 -0.014609297639 -656.099370585492 -0.005795313654 -656.099891194811 -0.000520609319 -656.099961795383 -0.000070600571 -656.099975732646 -0.000013937263 -656.099977798069 -0.000002065423 -656.099977952328 -0.000000154260 -656.099977969795 -0.000000017466 -656.099977973398 -0.000000003604 -656.099977973526 -0.000000000128 -656.099977973576 -0.000000000050 -656.099977973606 -0.000000000030 -656.099977974 16 6.442271768685e+02 -3.472649551238e+03 1.196341344404e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132807178. IVT= 117163 IEndB= 117163 NGot= 402653184 MDV= 272761917 LenX= 272761917 LenY= 272729435 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652751 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132697708. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.74D-15 1.28D-09 XBig12= 7.32D+02 1.39D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.74D-15 1.28D-09 XBig12= 1.81D+02 2.15D+00. 75 vectors produced by pass 2 Test12= 8.74D-15 1.28D-09 XBig12= 1.22D+00 2.47D-01. 75 vectors produced by pass 3 Test12= 8.74D-15 1.28D-09 XBig12= 8.22D-04 4.67D-03. 63 vectors produced by pass 4 Test12= 8.74D-15 1.28D-09 XBig12= 1.75D-07 5.16D-05. 15 vectors produced by pass 5 Test12= 8.74D-15 1.28D-09 XBig12= 3.32D-11 7.23D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.28D-09 XBig12= 3.45D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.420 -14.611 163.968 -0.015 0.025 68.415 536.163 -29.305 369.479 -0.017 0.053 106.819 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1256.100S 2017-09-13T17:55:02.000+02:00 -14.08677 -14.01392 -14.01226 -14.01040 -10.01539 -9.96611 -9.96466 -9.95690 -9.95679 -9.95445 -9.94803 -9.94481 -9.93610 -9.92218 -9.89784 -0.96713 -0.90244 -0.84698 -0.83435 -0.79345 -0.76873 -0.71745 -0.68846 -0.68318 -0.65147 -0.60663 -0.58571 -0.56149 -0.53780 -0.51037 -0.49077 -0.47056 -0.45568 -0.44988 -0.43081 -0.40917 -0.40282 -0.39646 -0.38712 -0.38524 -0.38256 -0.36195 -0.35861 -0.34902 -0.33927 -0.31799 -0.30239 -0.27738 -0.27729 -0.26940 -0.24404 -0.23617 -0.22385 -0.21039 -0.19483 -0.09950 -0.06549 -0.06044 -0.04112 -0.00571 0.02935 0.03287 0.04566 0.04593 0.06974 0.07951 0.09355 0.10297 0.11456 0.12039 0.12091 0.13071 0.14722 0.15043 0.15165 0.15691 0.17649 0.18503 0.19650 0.20539 0.20909 0.21272 0.21999 0.23951 0.24492 0.24550 0.25192 0.25367 0.26740 0.26851 0.28305 0.29498 0.30657 0.30695 0.30917 0.31667 0.32343 0.34261 0.34780 0.35331 0.36149 0.36677 0.36862 0.37431 0.38969 0.39300 0.40152 0.41234 0.42392 0.42410 0.43848 0.44447 0.44772 0.46234 0.46903 0.48196 0.49588 0.50367 0.52192 0.53791 0.54600 0.56084 0.56997 0.58536 0.61327 0.61686 0.63234 0.64611 0.65250 0.66307 0.69053 0.71641 0.72124 0.73342 0.76945 0.82870 0.85229 0.86985 0.88287 0.89182 0.92094 0.93509 0.94645 0.98247 0.98579 0.99232 1.03830 1.04153 1.05802 1.07370 1.10164 1.11816 1.15321 1.16956 1.19224 1.23364 1.25846 1.28075 1.39050 1.39755 1.47666 1.50750 1.52730 8.26623 22.29486 22.39988 22.44308 22.51683 22.56697 22.59665 22.59857 22.63578 22.64257 22.70959 22.76741 31.47833 31.52801 31.54622 31.55728 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 Br N N N N C C C C C C C C C C C H H H H H H H H H 0.056311 -0.143954 0.052337 0.048379 -0.026141 0.314605 -0.066271 0.017122 0.004707 -0.347916 -0.340015 -0.189377 -0.637241 0.223990 -0.415714 -0.783330 0.235709 0.262662 0.264260 0.239708 0.264284 0.248785 0.231684 0.253733 0.231685 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 N N N N C C C C C C C C C C C 0.056311 -0.143954 0.052337 0.048379 -0.026141 0.314605 -0.066271 0.017122 0.004707 -0.112207 -0.077353 -0.189377 0.131011 0.223990 -0.166928 -0.066228 0.00000 -3.49351016e-01 1.76376791e+00 2.03810039e-04 2.93419749e+02 -1.46108456e+01 1.63968149e+02 -1.49889464e-02 2.52096317e-02 6.84151103e+01 -5.3135 -0.0007 -0.0003 0.0007 0.8873 5.6381 16.0243 52.3281 62.3599 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 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 13.2484 52.3176 62.2335 85.0997 114.3465 122.5593 178.9111 212.3071 243.5356 261.2303 279.8983 289.1924 365.9168 372.7086 434.9863 448.5513 508.8874 531.6025 558.0116 599.2936 601.3237 639.2985 647.6324 693.5411 720.8994 721.4968 805.4033 818.6259 836.1764 911.3124 941.9974 960.1014 974.2444 997.7295 1045.1173 1047.7513 1070.1856 1121.8907 1136.3404 1180.1115 1213.8822 1253.1726 1279.6361 1289.5217 1312.9726 1336.7332 1364.1119 1381.4993 1391.9611 1414.8398 1431.4602 1454.8149 1461.7640 1465.6998 1468.4340 1481.3628 1492.0502 1531.5276 1572.3168 1602.8102 2982.4958 3001.8960 3060.4156 3090.2025 3115.2180 3120.7497 3121.5542 3141.7722 3172.1908 1.0355 3.3416 1.1790 3.8024 8.0681 5.1728 4.2556 4.1048 7.6832 4.9814 6.0437 3.4046 5.2522 6.0356 5.1582 4.7391 8.3777 5.1050 6.4714 5.3188 3.3850 8.7421 6.2269 7.8667 5.7088 3.9119 2.2962 6.4994 3.4814 1.3509 2.8717 1.3281 4.6915 2.3858 3.6783 1.5918 2.2614 1.3113 1.4342 3.5060 3.3178 2.6794 5.2501 4.8522 2.9233 4.8549 3.6200 4.5920 1.2726 2.9656 3.5971 1.3394 1.4434 1.0459 1.0393 1.4327 2.1254 5.6344 7.3053 8.2756 1.0380 1.0341 1.0972 1.1027 1.0984 1.1003 1.0921 1.0889 1.0964 0.0001 0.0054 0.0027 0.0162 0.0622 0.0458 0.0803 0.1090 0.2685 0.2003 0.2790 0.1678 0.4143 0.4940 0.5750 0.5618 1.2783 0.8500 1.1872 1.1255 0.7212 2.1051 1.5388 2.2294 1.7480 1.1998 0.8776 2.5662 1.4342 0.6610 1.5014 0.7213 2.6236 1.3993 2.3672 1.0296 1.5260 0.9724 1.0911 2.8768 2.8804 2.4792 5.0651 4.7538 2.9692 5.1111 3.9687 5.1636 1.4527 3.4976 4.3428 1.6702 1.8172 1.3238 1.3203 1.8524 2.7877 7.7865 10.6406 12.5260 5.4400 5.4904 6.0545 6.2039 6.2803 6.3138 6.2697 6.3325 6.5001 0.0270 3.0552 0.0199 3.0460 0.8635 2.1616 1.5299 4.4504 1.9502 2.7266 0.9121 0.3667 1.0385 0.7854 2.6322 5.6106 1.6553 1.3519 2.4610 4.3818 0.0933 0.0293 0.6050 0.8089 7.6927 13.7482 28.1239 0.7142 17.1053 9.4560 16.6331 0.9170 9.4404 18.2596 22.6881 7.6544 69.2759 0.8153 15.7817 1.1630 3.2273 42.9898 70.6324 21.2187 12.6638 0.8611 43.2207 209.7829 45.5101 14.4715 12.0327 22.9729 11.9780 15.8481 14.9954 38.0867 63.4541 13.6041 9.3620 29.8420 21.3970 38.5583 17.1379 13.5790 8.3285 9.2094 25.0709 5.8372 9.6523 35 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 -0.02 -0.37 -0.33 -0.30 0.00 0.00 0.57 0.37 0.32 -0.31 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.11 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 0.26 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 -0.08 0.04 0.00 0.00 0.15 0.02 0.08 0.04 0.00 0.00 -0.16 0.10 -0.33 0.51 0.00 0.00 -0.02 -0.10 0.33 0.51 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.02 0.02 0.00 0.00 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 -0.05 -0.50 0.26 0.00 0.00 -0.59 0.05 0.50 0.26 0.00 0.00 0.05 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 -0.09 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 0.18 0.00 0.00 -0.04 0.00 0.00 -0.34 0.00 0.00 -0.03 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.27 -0.12 0.11 -0.42 0.00 0.00 -0.39 0.12 -0.11 -0.42 0.00 0.00 -0.26 -0.04 -0.08 -0.04 0.00 0.00 -0.18 0.04 0.08 -0.04 -0.12 0.14 0.00 0.03 -0.14 0.00 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