Gaussian 09 GINC-KIMIK2023 CBGUSER 000292001 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 191.99229999999994 0 1 AuxInfo=1/0/N:10,7,9,6,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19BrNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s4;s4;s1s5s6;s5s7;s4;s6;s7;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12092.inp" -scrdir="/scratch/" chk=000292001.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 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 (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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 10 10 8 3 5 17 18 19 6 7 10 8 9 8 11 9 12 13 14 15 16 1.9026 1.4498 1.4497 1.0443 1.0288 1.0296 1.4097 1.4026 1.4932 1.4088 1.3992 1.3853 1.0896 1.3989 1.0897 1.0904 1.1001 1.0999 1.0978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 2 2 18 6 6 7 2 2 8 4 4 8 4 4 9 1 1 5 5 5 7 4 4 4 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 17 17 18 19 19 7 10 10 8 9 9 8 11 11 9 12 12 5 6 6 7 13 13 14 15 16 15 16 16 112.6063 106.8326 109.5685 107.8052 106.171 104.8684 119.6829 119.4094 120.9076 112.8488 127.9229 119.1105 118.7066 120.429 120.8632 121.1505 119.7807 119.068 114.3893 123.5856 122.0245 119.3223 120.3974 120.2755 111.2551 111.3329 112.834 107.1792 106.969 106.9613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 3 3 17 17 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 11 11 4 4 12 12 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 18 19 18 19 8 9 8 9 8 11 8 11 9 12 9 12 14 15 16 14 15 16 1 6 1 6 7 13 7 13 1 5 1 5 5 13 5 13 -60.9152 -172.8618 178.7519 66.8053 165.3385 -10.6349 -75.9162 108.1104 -0.3116 -179.918 179.6433 0.037 -0.1709 -179.8473 179.8749 0.1985 -60.5902 58.8915 179.1735 119.3641 -121.1542 -0.8722 3.0926 -176.6353 179.4576 -0.2703 175.5319 -5.2654 -0.2206 178.982 -179.1672 0.5353 0.4373 -179.8601 0.4384 -178.7653 -179.8829 0.9134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2906 LenP2D= 10491. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 6.13D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00613 0.00655 0.00864 0.01045 0.01506 0.01581 0.01821 0.01964 0.02068 0.02082 0.02114 0.02141 0.02170 0.02404 0.07176 0.07226 0.13041 0.15100 0.15707 0.16000 0.16008 0.16013 0.16038 0.16530 0.16902 0.18163 0.22622 0.23537 0.23819 0.24355 0.25026 0.25881 0.31592 0.32961 0.33683 0.33744 0.33939 0.34817 0.34865 0.34917 0.36415 0.40791 0.41181 0.42636 0.43030 0.44346 0.44494 0.44942 0.47957 0.48573 0.50297 RFO step: Lambda=-6.65348078D-07. 1 2 3 0.00188223 0.00000546 0.00000000 0.00000544 0.00000283 0.00000283 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.75028 2.63868 2.64760 1.93468 1.93123 1.93174 2.68277 2.67925 2.87178 2.69045 2.68850 2.65305 2.06982 2.66113 2.07261 2.06695 2.09173 2.09041 2.08586 2.11654 2.10470 2.06178 2.02274 2.02450 2.03497 2.05010 2.10549 2.12758 2.12106 2.12844 2.03369 2.10212 2.09516 2.08591 2.12768 2.08055 2.07496 2.07799 2.06486 2.14033 2.11245 2.04316 2.12757 1.94807 1.94905 1.93821 1.86987 1.87645 1.87849 -1.91374 1.88721 1.24808 -1.23415 -3.13192 0.00995 -0.01007 3.13180 -0.00195 3.13979 3.13446 -0.00698 0.00115 -3.14087 -3.13519 0.00597 -1.13194 0.96072 3.05761 2.00424 -2.18629 -0.08940 0.00290 -3.14155 -3.13895 -0.00022 3.14072 -0.00082 -0.00061 3.14103 3.14029 0.00153 -0.00145 -3.14020 0.00013 -3.14151 -3.14104 0.00051 0.00004 -0.00015 0.00035 0.00006 0.00000 -0.00005 0.00007 0.00001 0.00002 -0.00021 -0.00001 0.00004 0.00001 0.00005 0.00001 0.00000 0.00000 0.00001 0.00002 0.00020 -0.00003 -0.00017 0.00007 0.00002 -0.00006 -0.00003 -0.00001 0.00005 -0.00011 0.00010 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00001 0.00003 -0.00006 0.00003 0.00004 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 0.00005 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00128 0.00084 0.00009 -0.00016 -0.00045 0.00014 -0.00003 -0.00011 -0.00004 -0.00037 -0.00003 0.00006 0.00024 0.00002 -0.00001 0.00005 0.00006 0.00005 0.00041 0.00071 -0.00108 0.00168 0.00170 0.00105 -0.00010 -0.00001 0.00011 -0.00029 0.00038 -0.00009 0.00001 0.00002 -0.00003 -0.00007 0.00013 -0.00007 0.00016 -0.00025 0.00009 0.00016 0.00036 -0.00053 0.00008 0.00006 -0.00002 -0.00006 -0.00004 -0.00003 0.00686 0.00008 0.00430 -0.00248 -0.00170 -0.00125 0.00085 0.00130 -0.00010 -0.00049 -0.00023 -0.00062 0.00045 0.00036 0.00058 0.00049 -0.00014 -0.00013 -0.00013 -0.00028 -0.00026 -0.00027 0.00116 0.00085 0.00073 0.00043 -0.00050 -0.00107 -0.00007 -0.00065 -0.00065 -0.00035 -0.00026 0.00004 -0.00037 0.00023 -0.00027 0.00033 0.00025 0.00003 0.00002 0.00008 -0.00001 0.00005 0.00013 0.00005 0.00012 -0.00047 0.00010 0.00007 -0.00001 -0.00005 0.00000 0.00009 -0.00003 -0.00001 0.00002 0.00048 -0.00043 -0.00002 0.00031 -0.00016 0.00008 0.00003 -0.00010 0.00008 -0.00004 -0.00012 0.00016 -0.00001 -0.00004 0.00005 -0.00012 0.00014 -0.00002 0.00015 -0.00010 -0.00005 0.00000 -0.00014 0.00014 -0.00025 0.00001 -0.00006 0.00005 0.00014 0.00013 0.00195 0.00159 -0.00002 -0.00038 -0.00042 -0.00135 0.00150 0.00057 -0.00004 0.00017 0.00019 0.00041 0.00033 0.00063 0.00009 0.00039 -0.00044 -0.00054 -0.00042 -0.00020 -0.00029 -0.00017 -0.00109 -0.00036 -0.00020 0.00052 0.00065 0.00016 -0.00023 -0.00073 0.00033 -0.00039 0.00012 -0.00060 -0.00018 0.00033 -0.00049 0.00003 0.00029 -0.00125 0.00086 0.00017 -0.00017 -0.00039 0.00027 0.00002 0.00001 -0.00051 -0.00028 0.00005 0.00005 0.00019 0.00002 0.00008 0.00001 0.00005 0.00007 0.00088 0.00028 -0.00110 0.00200 0.00155 0.00113 -0.00008 -0.00011 0.00019 -0.00033 0.00026 0.00007 0.00000 -0.00003 0.00002 -0.00019 0.00027 -0.00008 0.00031 -0.00035 0.00003 0.00016 0.00022 -0.00038 -0.00017 0.00008 -0.00008 -0.00002 0.00010 0.00010 0.00882 0.00169 0.00427 -0.00287 -0.00211 -0.00259 0.00235 0.00186 -0.00015 -0.00031 -0.00004 -0.00021 0.00078 0.00099 0.00067 0.00088 -0.00059 -0.00067 -0.00055 -0.00047 -0.00056 -0.00043 0.00007 0.00049 0.00053 0.00095 0.00015 -0.00091 -0.00031 -0.00137 -0.00031 -0.00074 -0.00015 -0.00057 -0.00055 0.00056 -0.00076 0.00035 3.75057 2.63742 2.64846 1.93486 1.93105 1.93135 2.68304 2.67927 2.87179 2.68994 2.68822 2.65310 2.06987 2.66132 2.07263 2.06703 2.09174 2.09045 2.08593 2.11742 2.10498 2.06068 2.02474 2.02604 2.03610 2.05002 2.10538 2.12776 2.12073 2.12870 2.03376 2.10213 2.09513 2.08593 2.12749 2.08083 2.07487 2.07831 2.06451 2.14036 2.11261 2.04339 2.12719 1.94790 1.94913 1.93813 1.86985 1.87655 1.87859 -1.90492 1.88890 1.25235 -1.23702 -3.13402 0.00736 -0.00772 3.13366 -0.00209 3.13947 3.13443 -0.00719 0.00193 -3.13988 -3.13452 0.00685 -1.13253 0.96005 3.05706 2.00376 -2.18685 -0.08983 0.00297 -3.14106 -3.13843 0.00073 3.14088 -0.00174 -0.00092 3.13966 3.13998 0.00080 -0.00159 -3.14077 -0.00042 -3.14095 3.14139 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000353 0.000062 0.007169 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.008054e-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 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 10 10 8 3 5 17 18 19 6 7 10 8 9 8 11 9 12 13 14 15 16 1.9846 1.3963 1.4011 1.0238 1.022 1.0222 1.4197 1.4178 1.5197 1.4237 1.4227 1.4039 1.0953 1.4082 1.0968 1.0938 1.1069 1.1062 1.1038 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 3 3 5 2 2 18 6 6 7 2 2 8 4 4 8 4 4 9 1 1 5 5 5 7 4 4 4 14 14 15 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 5 17 17 18 19 19 7 10 10 8 9 9 8 11 11 9 12 12 5 6 6 7 13 13 14 15 16 15 16 16 121.2687 120.5903 118.1312 115.8946 115.9952 116.5951 117.4622 120.6358 121.9013 121.528 121.9504 116.5216 120.4429 120.0436 119.5136 121.9069 119.2069 118.8862 119.0602 118.3077 122.6319 121.0344 117.0647 121.9009 111.6161 111.6722 111.0513 107.1355 107.5128 107.6298 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 5 17 17 3 3 17 17 7 7 10 10 6 6 10 10 6 6 6 7 7 7 2 2 9 9 2 2 8 8 4 4 11 11 4 4 12 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 18 19 18 19 8 9 8 9 8 11 8 11 9 12 9 12 14 15 16 14 15 16 1 6 1 6 7 13 7 13 1 5 1 5 5 13 5 -109.6492 108.1293 71.5098 -70.7118 -179.4457 0.5701 -0.577 179.4388 -0.1117 179.8967 179.5916 -0.4001 0.066 -179.9586 -179.6332 0.3421 -64.8554 55.0449 175.1879 114.8344 -125.2652 -5.1222 0.1661 -179.9976 -179.8488 -0.0125 179.9502 -0.0473 -0.0347 179.9678 179.9254 0.0879 -0.0829 -179.9203 0.0073 -179.9953 180.0319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.99229999999994 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.21177 0.78449 1.25443 1.07198 1.34613 0.41988 0.26848 0.55182 0.02563 0.01704 0.02464 1.15954 0.83062 0.85434 0.81808 0.90763 0.99911 1.07677 0.15716 0.27212 0.33118 1.15954 0.83082 0.86155 0.82334 0.92336 0.99031 1.08912 0.17064 0.31608 0.37871 1.17436 0.81406 0.75875 0.35197 0.90736 0.91464 0.77604 -0.11436 -0.27009 0.20788 1.17436 0.81401 0.76173 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191.99229999999994 AuxInfo=1/0/N:10,7,9,6,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19BrNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s4;s4;s1s5s6;s5s7;s4;s6;s7;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.166781 0.000000 4.549560 1.396328 0.000000 4.268263 4.292081 5.163962 0.000000 2.951322 1.401050 2.437939 2.891085 0.000000 2.924378 3.759789 4.918501 1.419662 2.480667 0.000000 4.769577 3.753777 4.286739 1.417798 2.464317 2.425294 0.000000 1.984563 2.464967 3.745993 2.450757 1.423725 1.403934 2.785252 0.000000 4.264337 2.469129 2.878742 2.470570 1.422692 2.817523 1.408207 2.420739 0.000000 5.465479 5.811701 6.654383 1.519681 4.410737 2.554141 2.568426 3.844654 3.869156 0.000000 2.991904 4.628735 5.876707 2.184523 3.461599 1.095304 3.426578 2.164668 3.912631 2.765897 0.000000 5.866343 4.629465 4.922982 2.175005 3.447685 3.422748 1.096776 3.881959 2.162906 2.776103 4.340534 0.000000 5.104500 2.670425 2.503457 3.468359 2.153245 3.911101 2.192560 3.403930 1.093781 4.759483 5.006055 2.516239 0.000000 5.678301 6.297792 7.198297 2.184945 4.922805 2.917184 3.273046 4.230916 4.496736 1.106893 2.894187 3.497333 5.401583 0.000000 5.600949 6.304339 7.227846 2.185114 4.928555 2.853262 3.332127 4.191175 4.543146 1.106196 2.773692 3.593096 5.467803 1.780563 0.000000 6.388448 6.299512 6.953530 2.175509 4.919808 3.468204 2.672908 4.625066 4.078693 1.103788 3.832634 2.421295 4.782335 1.782940 1.783709 0.000000 2.625703 1.023791 2.110180 4.853675 2.088945 4.046058 4.551571 2.646571 3.376959 6.351027 4.735327 5.504781 3.686179 6.769252 6.752853 6.962933 0.000000 5.050659 2.059252 1.021961 5.764088 3.102238 5.529156 4.863514 4.359807 3.487089 7.234699 6.471222 5.442066 3.025265 7.671704 7.900985 7.516805 2.587427 0.000000 5.043149 2.060563 1.022234 5.751000 3.094533 5.516736 4.851453 4.350169 3.477436 7.222534 6.458236 5.430205 3.018378 7.868490 7.701495 7.484521 2.584753 1.739178 0.000000 1.0744276 0.7166172 0.4321868 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3003 NPrTT= 14928 LenC2= 2902 LenP2D= 10431. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 5.85D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -394.274531508318 -394.319011401588 -0.044479893270 -394.433650425034 -0.114639023446 -394.438857465225 -0.005207040190 -394.453085439919 -0.014227974695 -394.453281100960 -0.000195661040 -394.453308584539 -0.000027483579 -394.453314769729 -0.000006185190 -394.453315092895 -0.000000323166 -394.453315176633 -0.000000083739 -394.453315181647 -0.000000005014 -394.453315182123 -0.000000000476 -394.453315182140 -0.000000000018 -394.453315182146 -0.000000000006 -394.453315182 14 3.840682333967e+02 -1.864069407084e+03 6.098122215193e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26528851. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.02194581e-03 -5.18379042e-01 -1.29165727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000056798 0.031786338 0.000237359 0.012556216 -0.008433051 0.011996105 -0.015727999 -0.019200838 -0.001807492 0.005339250 -0.003175233 0.000176297 -0.021342551 0.014142178 -0.000425375 0.002887151 0.004330432 0.000883693 0.002308421 -0.003651268 -0.000609537 0.002277414 -0.005993015 0.001151290 -0.008586370 -0.010072585 -0.001214003 0.012664216 0.000342402 -0.001515506 0.001830689 0.003068695 -0.000415954 0.002868749 -0.003151327 0.000006954 -0.003589850 -0.001113291 0.000522233 0.002240018 0.002468808 -0.003313860 0.002557162 0.002714733 0.002652370 -0.000358437 -0.004145206 0.000139275 0.000295221 0.001108785 -0.008656884 0.005989405 -0.001775854 -0.003449725 -0.004151907 0.000749298 0.003642759 0.031786338 0.007711505 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -394.482255913981 -394.482328834414 -0.000072920433 -394.482325621247 0.000003213167 -394.482331862006 -0.000006240759 -394.482332089656 -0.000000227650 -394.482332168604 -0.000000078948 -394.482332169121 -0.000000000517 -394.482332169262 -0.000000000141 -394.482332169294 -0.000000000032 -394.482332169292 0.000000000002 -394.482332169 10 3.836207307464e+02 -1.851893953689e+03 6.040465709420e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=26527435. IVT= 62499 IEndB= 62499 NGot= 939524096 MDV= 913968228 LenX= 913968228 LenY= 913953626 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= 7140 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 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 -14.038155 -14.019959 -9.950518 -9.948448 -9.905681 -9.904791 -9.897676 -9.894541 -9.887190 -0.907953 -0.793089 -0.742602 -0.733106 -0.674647 -0.658745 -0.606614 -0.550678 -0.522713 -0.486727 -0.476376 -0.473930 -0.408523 -0.402077 -0.383214 -0.367668 -0.365101 -0.337554 -0.335405 -0.314272 -0.296209 -0.269081 -0.257902 -0.257789 -0.211584 -0.209880 -0.168615 -0.045028 -0.033818 -0.013989 0.032362 0.048132 0.053263 0.062937 0.099631 0.105686 0.108672 0.117013 0.141299 0.144045 0.154410 0.164079 0.181443 0.188036 0.191873 0.212905 0.230491 0.234134 0.256086 0.262300 0.292045 0.303191 0.317319 0.352368 0.353353 0.355268 0.368569 0.369975 0.383200 0.392437 0.403470 0.404178 0.413846 0.425086 0.438844 0.440306 0.449960 0.470367 0.482778 0.503081 0.507604 0.532706 0.559886 0.564226 0.591647 0.629709 0.631620 0.649545 0.701723 0.719719 0.782922 0.801265 0.868436 0.905176 0.912244 0.940195 0.959683 0.971702 0.990402 1.027816 1.071176 1.076557 1.103493 1.112742 1.180283 1.254898 1.284249 1.298302 1.427199 1.464197 7.811978 22.286830 22.541180 22.587209 22.633019 22.666513 22.704597 22.791487 31.405560 31.506077 22.048193 22.051233 15.956316 15.956485 15.956583 15.954405 15.955291 15.954840 15.956333 1.969973 1.419561 1.020414 1.626121 1.600762 1.498311 1.607248 1.402366 1.563566 1.500010 1.355168 1.320879 1.358368 1.321365 1.268388 0.917121 1.129887 1.017554 1.151652 1.430534 1.306461 0.881081 0.835825 1.198279 1.097006 1.706411 1.516374 1.433912 1.369756 1.583617 0.534793 0.995600 0.223930 0.988650 1.237258 1.670957 1.072124 1.086327 1.322975 1.703769 1.140244 1.074621 1.340360 1.020048 1.282384 0.966745 1.791422 1.394870 1.456126 1.081847 1.221635 1.309807 1.424129 1.374158 1.498650 2.058690 1.914450 1.335870 1.450455 1.684800 1.739318 1.949719 2.018291 2.174734 1.770265 1.399516 2.179460 1.174929 2.321819 2.247121 1.588322 2.008106 1.944698 2.282409 2.092764 1.850989 3.352405 2.471982 2.082216 2.152263 2.180759 2.299457 2.843922 3.137033 3.200594 2.781708 2.899239 2.995067 2.946646 2.967989 2.536472 2.649310 2.979003 2.762950 2.839903 2.696632 3.039775 2.667813 2.917090 3.845351 3.472069 57.406560 57.409518 57.406938 57.398247 57.382219 57.392735 57.381122 80.080492 80.060383 3.836207307464D+02 PT1325.100S 2018-04-10T12:48:30.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br N N C C C C C C C H H H H H H H H H 0.023704 -0.406541 -0.543472 0.479380 0.428154 -0.345496 -0.431361 -0.371402 -0.345550 -0.821851 0.250720 0.237348 0.273199 0.232119 0.231543 0.227105 0.314322 0.287322 0.280759 0.00000 -9.90479 -9.89768 -9.89454 -9.88719 -0.90795 -0.79309 -0.74260 -0.73311 -0.67465 -0.65875 -0.60661 -0.55068 -0.52271 -0.48673 -0.47638 -0.47393 -0.40852 -0.40208 -0.38321 -0.36767 -0.36510 -0.33755 -0.33541 -0.31427 -0.29621 -0.26908 -0.25790 -0.25779 -0.21158 -0.20988 -0.16862 -0.04503 -0.03382 -0.01399 0.03236 0.04813 0.05326 0.06294 0.09963 0.10569 0.10867 0.11701 0.14130 0.14404 0.15441 0.16408 0.18144 0.18804 0.19187 0.21290 0.23049 0.23413 0.25609 0.26230 0.29205 0.30319 0.31732 0.35237 0.35335 0.35527 0.36857 0.36997 0.38320 0.39244 0.40347 0.40418 0.41385 0.42509 0.43884 0.44031 0.44996 0.47037 0.48278 0.50308 0.50760 0.53271 0.55989 0.56423 0.59165 0.62971 0.63162 0.64955 0.70172 0.71972 0.78292 0.80126 0.86844 0.90518 0.91224 0.94020 0.95968 0.97170 0.99040 1.02782 1.07118 1.07656 1.10349 1.11274 1.18028 1.25490 1.28425 1.29830 1.42720 1.46420 7.81198 22.28683 22.54118 22.58721 22.63302 22.66651 22.70460 22.79149 31.40556 31.50608 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 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 -14.03816 -14.01996 -9.95052 -9.94845 -9.90568 -9.90479 -9.89768 -9.89454 -9.88719 -0.90795 -0.79309 -0.74260 -0.73311 -0.67465 -0.65875 -0.60661 -0.55068 -0.52271 -0.48673 -0.47638 -0.47393 -0.40852 -0.40208 -0.38321 -0.36767 -0.36510 -0.33755 -0.33541 -0.31427 -0.29621 -0.26908 -0.25790 -0.25779 -0.21158 -0.20988 -0.16862 -0.04503 -0.03382 -0.01399 0.03236 0.04813 0.05326 0.06294 0.09963 0.10569 0.10867 0.11701 0.14130 0.14404 0.15441 0.16408 0.18144 0.18804 0.19187 0.21290 0.23049 0.23413 0.25609 0.26230 0.29205 0.30319 0.31732 0.35237 0.35335 0.35527 0.36857 0.36997 0.38320 0.39244 0.40347 0.40418 0.41385 0.42509 0.43884 0.44031 0.44996 0.47037 0.48278 0.50308 0.50760 0.53271 0.55989 0.56423 0.59165 0.62971 0.63162 0.64955 0.70172 0.71972 0.78292 0.80126 0.86844 0.90518 0.91224 0.94020 0.95968 0.97170 0.99040 1.02782 1.07118 1.07656 1.10349 1.11274 1.18028 1.25490 1.28425 1.29830 1.42720 1.46420 7.81198 22.28683 22.54118 22.58721 22.63302 22.66651 22.70460 22.79149 31.40556 31.50608 -0.00005 -0.00008 -0.00027 0.00036 -0.00021 -0.00011 -0.00017 -0.00024 -0.00011 0.01985 0.21894 0.41490 0.25779 0.01067 -0.24772 -0.02986 -0.09662 0.08949 0.03489 -0.06469 0.00398 0.05090 0.06879 0.03933 0.00081 -0.08326 0.00017 -0.00398 -0.02054 -0.01434 -0.00010 0.00878 0.00261 -0.00012 -0.00290 -0.00015 -0.19657 -0.00028 0.00124 -0.01303 -0.01074 -0.00049 0.00064 0.07819 0.00138 -0.00078 0.02438 0.00059 -0.00987 -0.03051 -0.01800 -0.01005 -0.01906 -0.04198 0.06508 -0.04651 0.01021 0.00175 -0.04836 0.14285 0.00123 -0.02102 -0.01328 -0.12784 0.01362 0.06870 0.02816 -0.00038 -0.01087 -0.00955 -0.01449 0.01363 0.01380 -0.06884 0.01908 0.03555 -0.00024 0.01687 -0.01930 -0.00385 -0.01990 0.00351 0.01571 0.05288 -0.00266 -0.02701 -0.00906 -0.07809 0.04772 0.12042 0.04252 0.06186 0.02241 0.01054 -0.00101 -0.01894 -0.01251 0.01874 0.03876 0.00465 -0.01857 0.02169 0.01402 0.00281 0.02515 -0.01106 0.00039 0.00454 -0.01456 -2.34988 0.02959 0.03129 0.02027 0.02509 0.02346 -0.03918 -0.02424 0.01026 0.00356 0.00069 0.00018 0.00212 -0.00060 0.00003 0.00112 -0.00007 0.00037 0.00031 0.00812 0.11296 0.26726 0.16698 0.01219 -0.20483 -0.02994 -0.11259 0.09932 0.05104 -0.06123 0.00383 0.06198 0.08625 0.05801 0.00081 -0.07711 0.00017 -0.01082 -0.00386 -0.00318 0.00007 0.00434 0.00176 -0.00009 0.00300 0.00001 -0.51603 -0.00036 0.00228 -0.04916 0.05474 0.00087 -0.10655 0.10562 -0.01552 -0.18994 0.02231 0.00121 0.03648 -0.15974 -0.13070 0.10030 -0.05769 -0.28307 0.11212 -0.27865 -0.03643 0.01438 -0.20633 0.84725 0.00989 -0.19414 -0.09844 -0.99397 0.63797 0.52611 0.27855 -0.04595 -0.23553 0.23619 0.28209 0.11992 -0.01635 -0.55828 0.15478 0.67400 -0.01612 0.09160 -0.39971 -0.03557 -0.11067 0.03727 0.35937 0.09323 -0.03220 -0.31686 0.26587 -0.78784 0.49090 1.43387 0.75423 0.32524 0.11071 -0.04304 -0.00217 -0.30142 0.14089 0.12575 0.83228 0.00596 -0.16910 0.00617 0.16922 0.20342 0.36330 -0.24378 0.31465 0.35634 -0.26109 4.86484 -0.08547 -0.01409 -0.02073 -0.07272 -0.06336 0.10663 0.10300 -0.02333 -0.03909 0.00002 0.00002 0.00026 0.00024 -0.00019 -0.00017 -0.00013 0.00009 -0.00010 0.00040 0.02299 0.02159 0.02234 -0.00392 0.01999 0.00051 -0.00266 -0.04504 -0.06226 0.05516 -0.00286 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|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 1.21323 0.78477 1.28191 1.02580 1.35550 0.48076 0.26648 0.56620 0.02337 0.01140 0.02606 1.15902 0.83137 0.80894 0.71922 0.92630 0.91749 1.26975 0.14196 0.13646 0.50294 1.15915 0.83146 0.82255 0.73503 1.09196 1.02884 0.97582 0.38520 0.34499 0.20117 1.17439 0.81411 0.75469 0.37673 0.89303 0.90128 0.78775 -0.11567 -0.25710 0.21623 1.17440 0.81403 0.76874 0.29540 0.83671 0.93238 0.80178 -0.06088 -0.31770 0.17874 1.17437 0.81402 0.75179 0.54345 0.89976 0.93949 0.78138 0.06793 0.13497 0.23068 1.17441 0.81406 0.75255 0.54446 0.91738 0.92747 0.76324 0.10810 0.14573 0.25739 1.17446 0.81397 0.73533 0.73093 0.90618 0.75121 0.88065 0.17661 -0.04606 0.29687 1.17433 0.81412 0.74996 0.51974 0.92225 0.91150 0.79504 0.07283 0.13576 0.25732 1.17420 0.81433 0.72327 0.72937 0.87070 0.93335 0.92431 0.15027 0.25971 0.23009 0.51301 0.24381 0.51645 0.25698 0.50895 0.22019 0.50835 0.26154 0.50885 0.26359 0.51129 0.26596 0.49127 0.21259 0.49753 0.20110 0.49745 0.20171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br N N C C C C C C C H H H H H H H H H -0.035481 -0.413458 -0.576175 0.454557 0.576390 -0.337840 -0.404792 -0.420147 -0.352837 -0.809602 0.243180 0.226574 0.270863 0.230108 0.227558 0.222755 0.296140 0.301371 0.300836 0.00000 -6.93952865e-01 -6.11406154e-01 -4.30392411e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7639 -1.5540 -0.0109 2.3508 -49.9792 -69.0419 -71.4340 3.5045 -0.6948 -0.0861 13.5059 -5.5569 -7.9490 3.5045 -0.6948 -0.0861 -22.7677 -86.7402 -19.6358 8.5296 -38.1544 -4.5757 1.6126 -28.5032 -6.3835 0.9286 -1350.7043 -1099.9894 -103.4664 145.1276 22.7209 68.9446 -32.4601 27.0194 -38.2389 -407.4896 -264.2784 -213.3975 -11.8739 6.3219 42.8851 0 -394.4823322 6.187E-9 1.119E-4 10.0412753,-4.1314013,-5.909874,2.6055124,-0.5165464,-0.064012 C01 [X(C7H9Br1N2)] -0.6939529 -0.6114062 -0.0043039 @ 0.000006627 0.000051673 0.000006287 -0.000386894 -0.000305157 0.000105116 0.000034986 0.000229851 0.000012750 0.000027878 -0.000076177 -0.000015963 0.000463717 0.000168211 -0.000070362 -0.000011349 0.000084518 -0.000011853 0.000054174 -0.000040151 -0.000001123 -0.000195614 -0.000240640 0.000045241 -0.000019143 0.000090920 -0.000064315 0.000033786 0.000020932 -0.000003208 0.000016004 0.000007155 -0.000003003 -0.000011444 -0.000018691 0.000022090 0.000004735 -0.000010056 0.000034026 -0.000012351 0.000002776 -0.000008421 0.000007844 0.000008356 0.000003073 -0.000008095 -0.000029122 0.000001998 0.000037586 0.000091808 -0.000007645 -0.000013191 -0.000052247 0.000024546 -0.000029256 0.000016044 -0.000069233 191.99229999999994 AuxInfo=1/0/N:10,7,9,6,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19BrNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s4;s4;s1s5s6;s5s7;s4;s6;s7;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000292001 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H9BrN2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.99229999999994 0 1 AuxInfo=1/0/N:10,7,9,6,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19BrNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s4;s4;s1s5s6;s5s7;s4;s6;s7;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12826.inp" -scrdir="/scratch/" chk=000292001-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 14.0030740 14.0030740 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 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 (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| 0.000503 0.000121 0.144834 0.039417 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.969667e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 469.7442998101 119 271 119 36 36 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.99229999999994 AuxInfo=1/0/N:10,7,9,6,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19BrNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s4;s4;s1s5s6;s5s7;s4;s6;s7;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.166782 0.000000 4.549560 1.396328 0.000000 4.268263 4.292081 5.163963 0.000000 2.951322 1.401050 2.437939 2.891085 0.000000 2.924378 3.759789 4.918501 1.419662 2.480667 0.000000 4.769578 3.753777 4.286740 1.417798 2.464318 2.425294 0.000000 1.984563 2.464968 3.745994 2.450756 1.423725 1.403934 2.785253 0.000000 4.264338 2.469130 2.878742 2.470570 1.422692 2.817523 1.408207 2.420740 0.000000 5.465479 5.811701 6.654383 1.519681 4.410737 2.554141 2.568426 3.844654 3.869156 0.000000 2.991904 4.628736 5.876707 2.184524 3.461599 1.095304 3.426578 2.164668 3.912631 2.765897 0.000000 5.866343 4.629466 4.922982 2.175006 3.447685 3.422749 1.096776 3.881959 2.162905 2.776104 4.340535 0.000000 5.104501 2.670426 2.503458 3.468359 2.153245 3.911101 2.192560 3.403930 1.093782 4.759482 5.006055 2.516238 0.000000 5.678301 6.297792 7.198298 2.184945 4.922806 2.917184 3.273046 4.230916 4.496736 1.106894 2.894188 3.497333 5.401583 0.000000 5.600949 6.304340 7.227847 2.185114 4.928556 2.853263 3.332127 4.191175 4.543146 1.106196 2.773693 3.593097 5.467804 1.780563 0.000000 6.388449 6.299513 6.953530 2.175510 4.919808 3.468205 2.672908 4.625066 4.078693 1.103789 3.832635 2.421296 4.782335 1.782940 1.783710 0.000000 2.625704 1.023790 2.110179 4.853675 2.088944 4.046058 4.551571 2.646572 3.376959 6.351027 4.735328 5.504781 3.686179 6.769253 6.752854 6.962934 0.000000 5.050659 2.059252 1.021961 5.764088 3.102238 5.529156 4.863515 4.359807 3.487090 7.234699 6.471222 5.442066 3.025266 7.671704 7.900986 7.516806 2.587427 0.000000 5.043149 2.060563 1.022234 5.751000 3.094533 5.516736 4.851454 4.350169 3.477436 7.222534 6.458236 5.430205 3.018379 7.868491 7.701495 7.484521 2.584752 1.739178 0.000000 C7H9BrN2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 191.99229999999994 AuxInfo=1/0/N:10,7,9,6,4,8,5,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:19BrNNC3C3C3C3C3C3CHHHHHHHHH/rB:;s2;;s2;s4;s4;s1s5s6;s5s7;s4;s6;s7;s9;s10;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.0744276 0.7166171 0.4321868 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= 3003 NPrTT= 14928 LenC2= 2902 LenP2D= 10431. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 119 RedAO= T EigKep= 5.85D-04 NBF= 119 NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 119 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= 118 118 118 118 118 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -394.298694884167 -394.335676074440 -0.036981190273 -394.459252979424 -0.123576904984 -394.464313863320 -0.005060883896 -394.481992319515 -0.017678456194 -394.482284717115 -0.000292397601 -394.482312515172 -0.000027798057 -394.482321355711 -0.000008840539 -394.482321747413 -0.000000391702 -394.482321862622 -0.000000115210 -394.482321868371 -0.000000005749 -394.482321868532 -0.000000000161 -394.482321868542 -0.000000000010 -394.482321868551 -0.000000000009 -394.482321869 14 3.836207781346e+02 -1.851894051978e+03 6.040466521646e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=26527631. IVT= 62695 IEndB= 62695 NGot= 939524096 MDV= 913968032 LenX= 913968032 LenY= 913953430 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523783 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=26521003. 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= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 59 vectors produced by pass 0 Test12= 4.98D-15 1.67D-09 XBig12= 2.98D+02 9.95D+00. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.98D-15 1.67D-09 XBig12= 7.23D+01 1.79D+00. 57 vectors produced by pass 2 Test12= 4.98D-15 1.67D-09 XBig12= 4.90D-01 8.93D-02. 57 vectors produced by pass 3 Test12= 4.98D-15 1.67D-09 XBig12= 2.35D-04 2.41D-03. 38 vectors produced by pass 4 Test12= 4.98D-15 1.67D-09 XBig12= 3.37D-08 2.02D-05. 6 vectors produced by pass 5 Test12= 4.98D-15 1.67D-09 XBig12= 3.23D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 4.98D-15 1.67D-09 XBig12= 7.05D-16 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 276 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.602 -3.668 125.828 0.068 -0.059 49.381 268.512 -0.892 233.395 -0.025 -0.032 72.815 (Enter /mnt/data/applications/G09/g09/l716.exe) PT537.600S 2018-04-10T12:50:55.000+02:00 -14.03816 -14.01996 -9.95052 -9.94844 -9.90567 -9.90479 -9.89767 -9.89454 -9.88719 -0.90796 -0.79309 -0.74260 -0.73311 -0.67465 -0.65874 -0.60661 -0.55068 -0.52271 -0.48673 -0.47637 -0.47393 -0.40852 -0.40207 -0.38321 -0.36766 -0.36510 -0.33755 -0.33540 -0.31427 -0.29621 -0.26909 -0.25789 -0.25779 -0.21158 -0.20988 -0.16861 -0.04502 -0.03381 -0.01399 0.03237 0.04814 0.05329 0.06296 0.09964 0.10568 0.10868 0.11701 0.14130 0.14404 0.15442 0.16409 0.18145 0.18806 0.19187 0.21290 0.23045 0.23413 0.25611 0.26229 0.29203 0.30317 0.31736 0.35231 0.35333 0.35523 0.36855 0.36996 0.38318 0.39242 0.40346 0.40417 0.41384 0.42508 0.43880 0.44030 0.44994 0.47039 0.48278 0.50306 0.50756 0.53268 0.55992 0.56419 0.59166 0.62971 0.63162 0.64954 0.70171 0.71967 0.78293 0.80127 0.86844 0.90518 0.91225 0.94020 0.95971 0.97170 0.99039 1.02781 1.07118 1.07657 1.10351 1.11276 1.18024 1.25491 1.28423 1.29830 1.42719 1.46415 7.81202 22.28683 22.54119 22.58721 22.63302 22.66652 22.70460 22.79149 31.40556 31.50607 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br N N C C C C C C C H H H H H H H H H -0.035437 -0.413394 -0.576176 0.454624 0.576274 -0.337801 -0.404754 -0.420366 -0.352725 -0.809580 0.243159 0.226581 0.270861 0.230100 0.227546 0.222749 0.296136 0.301371 0.300834 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br N N C C C C C C C -0.035437 -0.117258 0.026029 0.454624 0.576274 -0.094641 -0.178173 -0.420366 -0.081865 -0.129185 0.00000 -2.56110972e-01 8.88618193e-01 -6.85275333e-03 1.46601588e+02 -3.66786907e+00 1.25827775e+02 6.84740658e-02 -5.92706576e-02 4.93806845e+01 -26.6395 -7.7985 -0.0006 -0.0003 0.0005 4.4290 5.4362 80.6844 127.5678 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 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 -26.3936 80.6792 127.5672 157.3844 165.9008 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