Gaussian 09 GINC-KIMIK2072 CBGUSER 000035155 EM64L-G09RevD.01 8-May-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 433.70029999999997 0 1 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26542.inp" -scrdir="/scratch/" chk=000035155.chk nprocshared=4 mem=3GB #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 000035155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 11 11 12 12 8 9 9 10 8 10 11 12 13 14 15 16 17 18 1.9488 1.9488 1.9489 1.9489 1.3427 1.3428 1.3428 1.3427 1.3428 1.3429 1.4908 1.4908 1.4909 1.0944 1.0945 1.0945 1.0945 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 5 5 7 5 5 6 6 6 7 1 1 1 2 2 8 3 3 3 4 4 9 10 10 10 16 16 17 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 10 7 11 11 6 12 12 7 13 13 2 8 14 8 14 14 4 9 15 9 15 15 16 17 18 17 18 18 113.3737 113.3686 113.3636 126.633 116.684 116.6831 126.6278 116.6857 116.6866 126.6333 116.6853 116.6814 112.9202 110.9364 105.3362 110.9334 105.3327 111.1115 112.915 110.9325 105.3371 110.937 105.3364 111.1127 110.996 110.6131 109.7349 108.0508 108.6312 108.7516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 10 10 9 9 10 10 8 8 5 5 5 7 7 7 5 5 5 6 6 6 6 6 6 7 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 8 9 9 9 9 10 10 8 8 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 7 11 6 12 5 12 7 13 5 11 6 13 1 2 14 1 2 14 3 4 15 3 4 15 16 17 18 16 17 18 0.0187 -179.9738 -0.0243 179.983 0.0206 -179.9867 -0.0103 179.9874 -0.0103 179.9821 0.0057 -179.992 63.1774 -63.1785 -179.9974 -116.8158 116.8284 0.0094 63.1731 -63.1757 179.9978 -116.8203 116.8309 0.0044 23.5764 143.5071 -96.5048 -156.4257 -36.4949 83.4932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3570 NPrTT= 16881 LenC2= 3507 LenP2D= 12260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 2.00D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00880 0.00887 0.00888 0.01571 0.01657 0.01716 0.02439 0.02449 0.02452 0.06654 0.07574 0.07992 0.07993 0.09294 0.09476 0.15838 0.16000 0.16001 0.16043 0.16058 0.16058 0.16076 0.16147 0.16931 0.20435 0.23587 0.23588 0.24257 0.24854 0.24999 0.25000 0.25006 0.25652 0.28324 0.33356 0.33363 0.33698 0.34297 0.34306 0.34310 0.34621 0.34823 0.49231 0.51721 0.55942 0.56577 0.56602 0.57397 RFO step: Lambda=-1.49518163D-06. 1 2 3 0.00118996 0.00000180 0.00000000 0.00000144 0.00000089 0.00000089 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 3.78956 3.78935 3.78934 3.78956 2.57524 2.57412 2.58634 2.59515 2.58452 2.59630 2.85339 2.85340 2.83347 2.07192 2.07191 2.07899 2.08154 2.09166 1.99611 2.01966 2.02017 2.18976 2.08925 2.00417 2.19000 2.08964 2.00354 2.15067 2.06826 2.06413 1.95972 1.92674 1.86094 1.92754 1.86114 1.92554 1.95973 1.92763 1.86113 1.92684 1.86092 1.92535 1.92788 1.92752 1.91420 1.93449 1.88620 1.87221 0.00361 -3.14051 -0.00364 3.14056 0.00211 3.14121 -0.00025 3.12355 -0.00205 -3.14123 0.00022 -3.12362 1.08951 -1.08815 -3.14129 -2.05435 2.05118 -0.00196 1.08823 -1.08958 3.14128 -2.05103 2.05435 0.00203 0.39216 2.53841 -1.68501 -2.76633 -0.62008 1.43968 0.00005 0.00002 0.00002 0.00004 -0.00017 -0.00027 0.00041 0.00009 0.00029 0.00018 -0.00002 -0.00003 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00008 0.00035 -0.00005 -0.00004 -0.00015 0.00015 0.00000 -0.00015 0.00018 -0.00003 0.00004 -0.00001 -0.00003 -0.00009 0.00007 -0.00003 0.00007 -0.00003 -0.00001 -0.00009 0.00007 -0.00002 0.00007 -0.00003 -0.00001 0.00006 0.00008 -0.00004 -0.00002 -0.00003 -0.00007 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00004 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00008 0.00000 -0.00006 -0.00001 0.00007 0.00001 0.00015 0.00015 0.00015 0.00015 -0.00019 -0.00024 0.00022 0.00013 0.00017 0.00018 -0.00016 -0.00015 -0.00015 -0.00014 -0.00014 -0.00012 -0.00008 0.00009 -0.00016 -0.00018 -0.00019 0.00026 0.00024 -0.00050 0.00025 0.00026 -0.00051 0.00003 -0.00005 0.00001 -0.00034 0.00020 -0.00005 0.00024 -0.00004 -0.00004 -0.00034 0.00024 -0.00004 0.00021 -0.00005 -0.00004 0.00011 0.00009 -0.00006 0.00057 -0.00025 -0.00049 0.00000 -0.00016 0.00000 0.00016 -0.00004 -0.00019 0.00008 -0.00037 0.00004 0.00019 -0.00008 0.00037 0.00001 0.00014 0.00006 -0.00013 0.00000 -0.00008 -0.00014 -0.00002 -0.00006 0.00001 0.00012 0.00008 -0.00037 0.00049 -0.00009 -0.00080 0.00006 -0.00052 0.00029 0.00009 0.00008 0.00027 -0.00033 -0.00052 0.00079 0.00023 0.00056 0.00040 -0.00012 -0.00013 -0.00021 0.00008 0.00008 -0.00014 0.00000 0.00028 0.00127 -0.00018 -0.00016 -0.00065 0.00077 -0.00011 -0.00065 0.00088 -0.00023 0.00038 -0.00010 -0.00020 -0.00054 0.00024 -0.00005 0.00023 -0.00004 0.00014 -0.00054 0.00022 -0.00003 0.00024 -0.00003 0.00013 0.00049 0.00057 -0.00050 0.00038 -0.00027 -0.00074 -0.00180 0.00026 0.00181 -0.00026 0.00034 0.00233 -0.00279 0.00287 -0.00035 -0.00233 0.00280 -0.00285 -0.00112 -0.00077 -0.00095 0.00073 0.00108 0.00090 0.00076 0.00113 0.00094 -0.00110 -0.00073 -0.00092 -0.00461 -0.00340 -0.00427 0.00078 0.00199 0.00112 0.00044 0.00024 0.00024 0.00042 -0.00052 -0.00076 0.00100 0.00037 0.00074 0.00059 -0.00028 -0.00028 -0.00036 -0.00007 -0.00007 -0.00026 -0.00008 0.00037 0.00110 -0.00036 -0.00036 -0.00039 0.00100 -0.00061 -0.00040 0.00115 -0.00074 0.00041 -0.00015 -0.00019 -0.00088 0.00044 -0.00009 0.00046 -0.00007 0.00010 -0.00088 0.00046 -0.00007 0.00045 -0.00008 0.00008 0.00060 0.00066 -0.00056 0.00095 -0.00052 -0.00122 -0.00181 0.00010 0.00181 -0.00010 0.00031 0.00214 -0.00271 0.00250 -0.00032 -0.00214 0.00272 -0.00248 -0.00111 -0.00063 -0.00089 0.00060 0.00108 0.00082 0.00062 0.00110 0.00088 -0.00109 -0.00061 -0.00084 -0.00498 -0.00291 -0.00436 -0.00003 0.00205 0.00060 3.78999 3.78958 3.78958 3.78998 2.57472 2.57336 2.58734 2.59551 2.58525 2.59689 2.85311 2.85313 2.83311 2.07185 2.07185 2.07873 2.08145 2.09203 1.99721 2.01930 2.01982 2.18937 2.09025 2.00356 2.18960 2.09079 2.00280 2.15107 2.06811 2.06394 1.95884 1.92718 1.86084 1.92801 1.86107 1.92564 1.95885 1.92809 1.86106 1.92729 1.86085 1.92543 1.92848 1.92817 1.91364 1.93544 1.88568 1.87098 0.00180 -3.14041 -0.00183 3.14046 0.00242 -3.13984 -0.00297 3.12605 -0.00236 3.13982 0.00294 -3.12610 1.08839 -1.08878 3.14101 -2.05375 2.05226 -0.00114 1.08885 -1.08848 -3.14103 -2.05212 2.05374 0.00119 0.38718 2.53550 -1.68937 -2.76635 -0.61803 1.44028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000097 0.004590 0.001190 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.142310e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 6 6 7 7 8 9 10 11 12 13 13 13 11 11 12 12 8 9 9 10 8 10 11 12 13 14 15 16 17 18 2.0053 2.0052 2.0052 2.0053 1.3628 1.3622 1.3686 1.3733 1.3677 1.3739 1.5099 1.51 1.4994 1.0964 1.0964 1.1002 1.1015 1.1069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 8 9 8 5 5 7 5 5 6 6 6 7 1 1 1 2 2 8 3 3 3 4 4 9 10 10 10 16 16 17 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 10 10 7 11 11 6 12 12 7 13 13 2 8 14 8 14 14 4 9 15 9 15 15 16 17 18 17 18 18 114.3685 115.7179 115.7474 125.464 119.7052 114.8307 125.4778 119.7276 114.7944 123.2241 118.5023 118.266 112.2836 110.3942 106.6237 110.44 106.6355 110.3251 112.2842 110.4452 106.6347 110.3999 106.6231 110.3142 110.4591 110.4387 109.6756 110.838 108.0713 107.2696 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 9 9 8 8 10 10 9 9 10 10 8 8 5 5 5 7 7 7 5 5 5 6 6 6 6 6 6 7 7 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 8 9 9 9 9 10 10 8 8 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 7 11 6 12 5 12 7 13 5 11 6 13 1 2 14 1 2 14 3 4 15 3 4 15 16 17 18 16 17 0.2066 -179.9378 -0.2086 179.9407 0.121 -180.0218 -0.0145 178.9662 -0.1173 180.0209 0.0128 -178.9701 62.424 -62.3465 180.0174 -117.7056 117.5239 -0.1122 62.3507 -62.4284 -180.0178 -117.5153 117.7056 0.1162 22.4693 145.4403 -96.544 -158.4988 -35.5278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.70029999999997 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.248700 0.000000 6.140699 5.211500 0.000000 5.210400 6.140678 3.248700 0.000000 3.250600 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0.10396 0.50861 0.23724 0.50789 0.24030 0.50672 0.23806 -0.0152 -3.5245 -0.0422 3.5248 -114.0716 -110.8660 -110.8045 0.0364 0.0013 0.1258 -2.1576 1.0481 1.1095 0.0364 0.0013 0.1258 0.2608 -207.2715 -0.8032 -0.0958 -62.4724 0.7984 -0.2982 -47.8309 -0.4425 -0.0064 -3252.6171 -1946.7806 -1029.3785 -1.1858 -0.0174 0.1164 1.4238 -0.0018 3.3565 -917.0446 -720.7699 -467.0616 -3.2839 0.0303 1.1670 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.70029999999997 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.330464 0.000000 6.350896 5.409863 0.000000 5.405248 6.350865 3.330477 0.000000 3.345455 3.345657 3.345901 3.345716 0.000000 5.296697 5.296975 3.870883 3.872037 2.427484 0.000000 3.871538 3.870477 5.296787 5.296578 2.427006 2.416842 0.000000 2.900295 2.900981 4.561625 4.560066 1.362761 2.721742 1.367668 0.000000 4.559245 4.560867 2.901075 2.900402 1.362166 1.368630 2.721267 2.290077 0.000000 4.961588 4.960838 4.960645 4.961488 2.758112 1.373292 1.373904 2.321780 2.321699 0.000000 2.005347 2.005236 5.559525 5.557513 2.485235 4.230638 2.425881 1.509948 3.695875 3.681516 0.000000 5.556991 5.559024 2.005235 2.005349 2.485019 2.426192 4.230156 3.696174 1.509956 3.681063 4.969546 0.000000 6.181027 6.192151 6.194778 6.183767 4.257408 2.469688 2.467178 3.699583 3.701703 1.499407 4.891839 4.894788 0.000000 2.545890 2.545959 6.492865 6.490520 3.387761 4.696916 2.474313 2.152241 4.442132 3.846039 1.096410 5.828511 4.791139 0.000000 6.489772 6.492166 2.545946 2.545882 3.387283 2.473845 4.696048 4.441986 2.152110 3.844936 5.828194 1.096410 4.794582 6.593677 0.000000 7.070288 6.899160 6.107227 6.300718 4.759603 2.582215 3.357363 4.452436 3.932724 2.147498 5.759567 4.869283 1.100155 5.759494 4.539925 0.000000 6.398609 6.096362 6.808085 7.079564 4.759464 3.319937 2.630846 3.962280 4.426050 2.148260 4.921607 5.714738 1.101501 4.614904 5.699545 1.812678 0.000000 6.253747 6.794981 6.898755 6.366367 4.736723 3.035987 2.929993 4.144113 4.216324 2.142647 5.250747 5.373520 1.106858 5.085179 5.252055 1.786321 1.778293 0.000000 0.3000529 0.1504494 0.1473927 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 16881 LenC2= 3507 LenP2D= 12179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 2.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -448.680909169744 -448.710206646685 -0.029297476941 -448.831858852765 -0.121652206081 -448.840043756719 -0.008184903953 -448.845159414672 -0.005115657953 -448.845465325702 -0.000305911030 -448.845516404623 -0.000051078921 -448.845523072139 -0.000006667517 -448.845523476013 -0.000000403873 -448.845523549644 -0.000000073632 -448.845523553102 -0.000000003458 -448.845523553366 -0.000000000263 -448.845523553363 0.000000000003 -448.845523553369 -0.000000000006 -448.845523553 14 4.122909599038e+02 -2.352713940075e+03 8.272358624119e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108782. IVT= 82522 IEndB= 82522 NGot= 402653184 MDV= 348068643 LenX= 348068643 LenY= 348047466 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.99440804e-03 -1.38664918e+00 -1.65930750e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 35 35 35 7 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.000817616 0.011113045 -0.017092119 -0.000849504 0.011121491 0.017081270 0.000856227 0.011110246 0.017075519 0.000820586 0.011097655 -0.017071441 0.000278584 0.006892822 0.000557091 0.014949371 0.001000198 -0.000221696 -0.014812199 0.000935785 -0.000275775 -0.018154528 0.020276044 -0.000756033 0.017800958 0.021033306 -0.000735897 0.000836772 -0.048481688 0.002265474 -0.015804894 -0.013813918 0.000109711 0.015801843 -0.013815459 0.000088856 0.001703936 -0.004950153 0.007208469 0.001079715 -0.003898832 -0.000020242 -0.001124280 -0.003883628 -0.000018210 0.005290154 -0.000267366 -0.001221256 -0.006208230 -0.001411639 -0.000452383 -0.001646898 -0.004057908 -0.006521337 0.048481688 0.011497957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -448.857391742687 -448.857411655324 -0.000019912637 -448.857403471171 0.000008184153 -448.857419414819 -0.000015943648 -448.857419533765 -0.000000118946 -448.857419555202 -0.000000021437 -448.857419557067 -0.000000001865 -448.857419557132 -0.000000000065 -448.857419557137 -0.000000000005 -448.857419557144 -0.000000000007 -448.857419557 10 4.115316004991e+02 -2.325977666004e+03 8.144129405056e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108782. IVT= 82522 IEndB= 82522 NGot= 402653184 MDV= 348068643 LenX= 348068643 LenY= 348047466 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= 10440 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 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 -14.054993 -14.054852 -14.054735 -10.034782 -10.034773 -10.029356 -10.027745 -10.027687 -9.923578 -0.991217 -0.879908 -0.878650 -0.802039 -0.801404 -0.744969 -0.744799 -0.720202 -0.689844 -0.666101 -0.588139 -0.582693 -0.547920 -0.483542 -0.461738 -0.428557 -0.427011 -0.411653 -0.411049 -0.404852 -0.388556 -0.376149 -0.372439 -0.347504 -0.324529 -0.317858 -0.281805 -0.280206 -0.267332 -0.265788 -0.264750 -0.261627 -0.258558 -0.258061 -0.251949 -0.249294 -0.138023 -0.132517 -0.099917 -0.098761 -0.057612 -0.029622 0.016381 0.023868 0.024754 0.034454 0.038101 0.038129 0.046145 0.061736 0.069966 0.070130 0.074229 0.080925 0.081544 0.100452 0.102978 0.114189 0.125896 0.141365 0.152740 0.153309 0.155122 0.174332 0.192625 0.199783 0.231401 0.236717 0.259339 0.260708 0.288042 0.298219 0.323974 0.324381 0.325356 0.328696 0.331785 0.334384 0.347501 0.364134 0.381927 0.390482 0.400848 0.403664 0.413627 0.427120 0.436479 0.445310 0.448971 0.460793 0.465780 0.469120 0.473999 0.487047 0.499236 0.506976 0.509410 0.516852 0.527599 0.540309 0.579668 0.591115 0.629886 0.656173 0.701887 0.721973 0.784323 0.797543 0.827262 0.839361 0.894885 0.938296 0.969435 1.041405 1.055390 1.097518 1.109896 1.149187 1.244552 1.288617 1.397167 1.415252 6.166764 6.599944 6.724198 6.943478 22.366401 22.392041 22.398243 22.547096 22.554538 22.599396 31.433540 31.489821 31.500765 22.044130 22.044662 22.044660 15.955072 15.955450 15.956457 15.958855 15.959023 15.954565 1.789491 1.972401 2.043254 0.973674 0.876268 0.552939 0.553507 1.550853 1.475320 1.280129 1.520748 1.650158 1.627913 1.195639 1.088079 1.392797 1.169423 0.950855 0.980542 1.013365 1.262121 1.128815 1.050507 2.040161 1.394301 1.424559 0.770540 0.747119 0.733728 0.874199 0.769144 0.811988 0.746220 0.754634 1.872439 1.855093 1.690467 1.660217 1.450576 1.472607 1.595691 1.505180 0.458375 0.317093 0.376133 1.663290 0.334291 0.279535 0.272837 0.510840 0.247398 0.506199 0.246722 1.087290 0.344285 1.568630 0.228279 1.789192 1.135537 1.243909 1.192183 1.205518 1.202841 1.858369 1.850205 2.011931 1.006642 1.206984 1.311167 1.648880 2.506963 1.551170 1.386744 1.385151 1.609346 1.595510 1.398082 1.681436 1.992018 2.433977 1.366277 1.356484 1.344708 2.837213 1.196265 1.443444 1.071919 1.242030 1.033594 2.108961 1.145677 2.769082 1.042741 1.063999 1.172764 1.873804 1.755622 3.854846 1.322935 1.930180 1.919004 1.966102 1.918460 1.988253 2.129280 2.302785 2.473320 2.625289 2.555655 2.288290 2.988316 2.881190 3.029925 2.679387 2.560338 2.679178 2.644909 2.684649 2.602099 3.891739 4.141802 4.152371 3.028074 3.118645 3.166860 3.263544 57.392843 57.409586 57.409579 57.379196 57.378330 57.387875 80.075398 80.069585 80.069378 4.115316004991D+02 PT514S Mon May 8 11:58:27 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br N N N C C C C C C H H H H H 0.128105 0.128041 0.128069 0.128099 0.141849 0.018861 0.024216 0.217709 0.215639 0.026130 -0.974594 -0.974874 -0.749070 0.390275 0.390357 0.254153 0.251810 0.255224 0.00000 -10.02936 -10.02774 -10.02769 -9.92358 -0.99122 -0.87991 -0.87865 -0.80204 -0.80140 -0.74497 -0.74480 -0.72020 -0.68984 -0.66610 -0.58814 -0.58269 -0.54792 -0.48354 -0.46174 -0.42856 -0.42701 -0.41165 -0.41105 -0.40485 -0.38856 -0.37615 -0.37244 -0.34750 -0.32453 -0.31786 -0.28181 -0.28021 -0.26733 -0.26579 -0.26475 -0.26163 -0.25856 -0.25806 -0.25195 -0.24929 -0.13802 -0.13252 -0.09992 -0.09876 -0.05761 -0.02962 0.01638 0.02387 0.02475 0.03445 0.03810 0.03813 0.04615 0.06174 0.06997 0.07013 0.07423 0.08093 0.08154 0.10045 0.10298 0.11419 0.12590 0.14137 0.15274 0.15331 0.15512 0.17433 0.19262 0.19978 0.23140 0.23672 0.25934 0.26071 0.28804 0.29822 0.32397 0.32438 0.32536 0.32870 0.33179 0.33438 0.34750 0.36413 0.38193 0.39048 0.40085 0.40366 0.41363 0.42712 0.43648 0.44531 0.44897 0.46079 0.46578 0.46912 0.47400 0.48705 0.49924 0.50698 0.50941 0.51685 0.52760 0.54031 0.57967 0.59112 0.62989 0.65617 0.70189 0.72197 0.78432 0.79754 0.82726 0.83936 0.89488 0.93830 0.96944 1.04141 1.05539 1.09752 1.10990 1.14919 1.24455 1.28862 1.39717 1.41525 6.16676 6.59994 6.72420 6.94348 22.36640 22.39204 22.39824 22.54710 22.55454 22.59940 31.43354 31.48982 31.50076 1 2 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.21856 0.77311 1.37713 1.23403 1.02507 0.53783 0.41646 0.24902 0.02090 0.02325 0.02021 1.21857 0.77318 1.37704 1.22945 1.02969 0.53775 0.41282 0.25260 0.02091 0.02323 0.02019 1.21856 0.77318 1.37716 1.22935 1.02965 0.53783 0.41280 0.25255 0.02091 0.02320 0.02019 1.21856 0.77311 1.37719 1.23390 1.02512 0.53787 0.41641 0.24903 0.02090 0.02322 0.02022 1.15980 0.83018 0.89777 0.74739 0.92412 1.16199 0.83350 -0.16653 0.24215 0.25187 1.15982 0.83019 0.89698 0.75144 1.09976 0.97740 0.83647 0.20274 -0.00925 0.28090 1.15981 0.83020 0.89616 0.75322 1.09987 0.97795 0.83727 0.19980 -0.01164 0.27961 1.17446 0.81411 0.78676 0.28503 0.90545 0.87789 0.74895 -0.11945 0.09112 0.21526 1.17447 0.81410 0.78664 0.28688 0.90554 0.87752 0.74870 -0.12005 0.09183 0.21538 1.17456 0.81407 0.79293 0.32720 0.84715 0.94609 0.70763 0.15914 -0.03347 0.19029 1.17461 0.81388 0.71062 1.09357 0.94106 0.83624 0.72076 0.21622 0.21655 0.16341 1.17461 0.81388 0.71059 1.09349 0.94114 0.83617 0.72076 0.21645 0.21693 0.16331 1.17416 0.81430 0.72724 0.71403 0.96220 0.85190 0.93590 0.21638 0.13279 0.21079 0.50333 0.12139 0.50335 0.12118 0.50515 0.23991 0.50399 0.24255 0.50087 0.24529 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br N N N C C C C C C H H H H H 0.104424 0.104572 0.104614 0.104469 0.117747 -0.026455 -0.022249 0.220408 0.218999 0.074417 -0.886926 -0.887326 -0.739686 0.375278 0.375473 0.254941 0.253459 0.253842 0.00000 -9.82240420e-03 -1.55779805e+00 -2.43526824e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0250 -3.9595 -0.0619 3.9601 -114.7796 -109.9796 -111.2517 0.0914 -0.0013 0.3058 -2.7760 2.0240 0.7520 0.0914 -0.0013 0.3058 0.0638 -221.1209 -0.9549 -0.4184 -67.6362 0.9024 -0.3907 -49.0445 -0.8076 0.0011 -3492.1893 -1978.9919 -1075.9179 -2.1566 -0.2190 0.1893 4.7511 -0.1630 3.4853 -962.6012 -764.8538 -481.9964 -2.9668 -0.1029 0.9584 0 -448.8574196 4.198E-9 2.023E-4 -2.0638988,1.5048286,0.5590702,0.0679812,-0.0009298,0.2273896 C01 [X(C6H5Br4N3)] -0.0098224 -1.557798 -0.0243527 @ -0.000031141 0.000049589 -0.000019227 -0.000027424 0.000035371 -0.000005814 0.000026419 0.000035787 -0.000006818 0.000030075 0.000049351 -0.000016995 0.000077115 -0.000675162 -0.000075230 0.000087274 -0.000401874 0.000099659 -0.000151194 -0.000251692 0.000068976 -0.000028828 0.000640464 0.000089091 -0.000070787 0.000835590 0.000088731 0.000083890 -0.000083638 -0.000339459 0.000079869 -0.000122446 -0.000005890 -0.000072222 -0.000136998 -0.000007426 0.000094261 0.000134267 0.000329702 -0.000016498 -0.000002104 -0.000000877 0.000015618 -0.000003373 -0.000000549 -0.000038365 -0.000019068 -0.000070714 -0.000009669 -0.000052751 -0.000062880 -0.000048392 -0.000031313 -0.000064279 433.70029999999997 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000035155 EM64L-G09RevD.01 8-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H5Br4N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 433.70029999999997 0 1 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21676.inp" -scrdir="/scratch/" chk=000035155-Freq.chk nprocshared=8 mem=31GB #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 000035155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 79 79 79 14 14 14 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 78.9183361 78.9183361 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 2 2 2 0 0 0 0 0 0 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 (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| 0.000836 0.000203 0.174732 0.040607 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.232823e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.1757079322 144 312 144 45 45 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.70029999999997 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.330464 0.000000 6.350896 5.409863 0.000000 5.405248 6.350865 3.330477 0.000000 3.345455 3.345657 3.345901 3.345716 0.000000 5.296697 5.296975 3.870883 3.872038 2.427484 0.000000 3.871537 3.870477 5.296787 5.296578 2.427006 2.416842 0.000000 2.900295 2.900981 4.561625 4.560065 1.362760 2.721742 1.367669 0.000000 4.559244 4.560867 2.901074 2.900402 1.362166 1.368630 2.721267 2.290077 0.000000 4.961588 4.960838 4.960646 4.961489 2.758113 1.373292 1.373905 2.321781 2.321699 0.000000 2.005347 2.005235 5.559525 5.557514 2.485235 4.230639 2.425881 1.509948 3.695875 3.681516 0.000000 5.556990 5.559023 2.005234 2.005350 2.485019 2.426192 4.230156 3.696173 1.509956 3.681064 4.969546 0.000000 6.181027 6.192151 6.194778 6.183767 4.257408 2.469688 2.467177 3.699583 3.701703 1.499407 4.891839 4.894788 0.000000 2.545890 2.545959 6.492865 6.490521 3.387761 4.696916 2.474313 2.152242 4.442132 3.846040 1.096411 5.828511 4.791139 0.000000 6.489771 6.492166 2.545945 2.545882 3.387283 2.473845 4.696048 4.441985 2.152110 3.844937 5.828194 1.096410 4.794581 6.593677 0.000000 7.070287 6.899159 6.107226 6.300718 4.759603 2.582214 3.357363 4.452436 3.932723 2.147498 5.759567 4.869283 1.100155 5.759494 4.539924 0.000000 6.398609 6.096363 6.808085 7.079565 4.759464 3.319937 2.630847 3.962281 4.426051 2.148259 4.921608 5.714738 1.101501 4.614905 5.699545 1.812678 0.000000 6.253747 6.794981 6.898754 6.366366 4.736723 3.035986 2.929992 4.144113 4.216324 2.142646 5.250747 5.373520 1.106857 5.085179 5.252055 1.786321 1.778292 0.000000 C6H5Br4N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 433.70029999999997 AuxInfo=1/0/N:13,10,11,12,8,9,1,2,3,4,7,6,5/E:(3,4)(5,6)(7,8,9,10)(11,12)/CRV:2.3,5.3,6.3,11.2,12.2,13.2/rA:18BrBrBrBrN2N2N2C3C3C3CCCHHHHH/rB:;;;;;;s5s7;s5s6;s6s7;s1s2s8;s3s4s9;s10;s11;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;; 0.3000529 0.1504494 0.1473927 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= 3570 NPrTT= 16881 LenC2= 3507 LenP2D= 12179. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 144 RedAO= T EigKep= 2.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -448.702749074974 -448.722581492055 -0.019832417080 -448.840569744393 -0.117988252339 -448.850037990815 -0.009468246421 -448.856738296047 -0.006700305232 -448.857334127691 -0.000595831644 -448.857413503098 -0.000079375407 -448.857422067256 -0.000008564157 -448.857422537469 -0.000000470214 -448.857422651606 -0.000000114137 -448.857422656895 -0.000000005288 -448.857422657269 -0.000000000375 -448.857422657355 -0.000000000086 -448.857422657383 -0.000000000027 -448.857422657 14 4.115316073668e+02 -2.325977713777e+03 8.144129758204e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109298. IVT= 83038 IEndB= 83038 NGot= 4160749568 MDV= 4106164511 LenX= 4106164511 LenY= 4106143334 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031929. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.82D-15 1.75D-09 XBig12= 3.25D+02 8.73D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.82D-15 1.75D-09 XBig12= 1.38D+02 3.04D+00. 54 vectors produced by pass 2 Test12= 7.82D-15 1.75D-09 XBig12= 7.97D-01 1.25D-01. 54 vectors produced by pass 3 Test12= 7.82D-15 1.75D-09 XBig12= 1.80D-03 5.70D-03. 51 vectors produced by pass 4 Test12= 7.82D-15 1.75D-09 XBig12= 1.10D-06 2.09D-04. 13 vectors produced by pass 5 Test12= 7.82D-15 1.75D-09 XBig12= 1.30D-10 1.97D-06. 3 vectors produced by pass 6 Test12= 7.82D-15 1.75D-09 XBig12= 1.62D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 283 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.487 -0.364 155.657 0.000 0.992 158.904 234.516 -0.851 287.281 -0.005 2.040 311.406 (Enter /mnt/data/applications/G09/g09/l716.exe) PT577.300S Mon May 8 11:59:56 2017 -14.05499 -14.05485 -14.05473 -10.03478 -10.03477 -10.02936 -10.02774 -10.02769 -9.92358 -0.99122 -0.87991 -0.87865 -0.80204 -0.80140 -0.74497 -0.74480 -0.72020 -0.68984 -0.66610 -0.58814 -0.58269 -0.54792 -0.48354 -0.46174 -0.42856 -0.42701 -0.41165 -0.41105 -0.40485 -0.38856 -0.37615 -0.37244 -0.34750 -0.32453 -0.31786 -0.28180 -0.28020 -0.26733 -0.26579 -0.26475 -0.26163 -0.25856 -0.25806 -0.25195 -0.24929 -0.13802 -0.13252 -0.09992 -0.09876 -0.05761 -0.02962 0.01639 0.02387 0.02476 0.03446 0.03811 0.03813 0.04615 0.06174 0.06997 0.07013 0.07424 0.08093 0.08154 0.10045 0.10299 0.11419 0.12590 0.14136 0.15274 0.15331 0.15512 0.17433 0.19262 0.19978 0.23140 0.23671 0.25933 0.26071 0.28804 0.29822 0.32398 0.32438 0.32535 0.32870 0.33178 0.33438 0.34750 0.36413 0.38193 0.39048 0.40084 0.40366 0.41363 0.42712 0.43648 0.44531 0.44897 0.46079 0.46578 0.46912 0.47400 0.48705 0.49924 0.50698 0.50941 0.51685 0.52760 0.54031 0.57967 0.59112 0.62989 0.65617 0.70189 0.72197 0.78432 0.79755 0.82726 0.83936 0.89489 0.93830 0.96944 1.04141 1.05539 1.09752 1.10990 1.14919 1.24455 1.28861 1.39717 1.41525 6.16676 6.59995 6.72420 6.94348 22.36640 22.39204 22.39824 22.54710 22.55454 22.59940 31.43354 31.48982 31.50076 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br Br Br Br N N N C C C C C C H H H H H 0.104421 0.104578 0.104621 0.104466 0.117752 -0.026452 -0.022251 0.220403 0.218995 0.074424 -0.886931 -0.887334 -0.739682 0.375278 0.375473 0.254940 0.253457 0.253842 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br Br Br N N N C C C C C C 0.104421 0.104578 0.104621 0.104466 0.117752 -0.026452 -0.022251 0.220403 0.218995 0.074424 -0.511653 -0.511861 0.022557 0.00000 -1.11797843e-02 1.55798775e+00 -3.32382203e-03 1.46487143e+02 -3.64120975e-01 1.55657029e+02 -3.55551709e-05 9.92211714e-01 1.58903928e+02 -35.3327 -8.1404 -5.3401 -3.5867 0.0002 0.0003 0.0004 7.2694 20.2153 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 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 -35.2999 7.2447 20.2058 43.1739 52.0344 70.4216 128.2309 142.1610 175.0361 176.2626 197.1119 216.5028 229.4067 244.9086 401.6730 541.7700 546.4750 565.0393 605.8747 616.3436 648.0473 668.5346 686.2196 745.7092 849.4763 915.4883 947.1875 953.3627 1039.8488 1050.0139 1133.4007 1173.7709 1175.5110 1198.4673 1224.6360 1311.2375 1344.2486 1378.9516 1405.1737 1440.9560 1446.2051 1473.8539 1478.4966 2997.7908 3088.5797 3138.9427 3149.2235 3149.4264 1.0159 57.3801 11.2354 12.0864 54.9432 35.5462 14.4561 24.8791 8.6569 4.7555 16.0467 5.8927 13.0612 16.2555 3.9729 10.7573 6.0160 6.1552 6.4742 10.1698 4.4330 4.8287 5.5687 9.7518 9.2503 13.8801 4.6697 3.0759 2.5835 1.6904 3.1225 1.0609 1.0614 1.4511 1.8761 3.9164 4.6471 2.3178 1.9699 1.6480 1.3405 2.9395 2.6803 1.0414 1.0908 1.1021 1.0880 1.0879 0.0007 0.0018 0.0027 0.0133 0.0876 0.1039 0.1401 0.2962 0.1563 0.0870 0.3673 0.1627 0.4050 0.5745 0.3777 1.8603 1.0585 1.1578 1.4002 2.2762 1.0969 1.2715 1.5450 3.1950 3.9329 6.8541 2.4684 1.6472 1.6459 1.0981 2.3633 0.8612 0.8641 1.2280 1.6577 3.9673 4.9475 2.5967 2.2917 2.0161 1.6519 3.7621 3.4520 5.5142 6.1305 6.3980 6.3576 6.3580 0.7745 0.0000 0.0330 0.0042 0.1344 0.0008 1.6464 0.0090 0.5458 3.5920 0.0015 1.0747 1.1573 0.7983 2.6697 0.0201 20.6867 127.1190 8.4481 53.8586 123.4612 9.2370 12.3032 0.0077 1.9026 0.0666 0.2998 2.4110 4.5218 17.2259 0.6526 0.0001 49.3006 17.3991 1.4680 19.4465 89.4833 26.7885 30.0078 201.8469 93.8173 197.1926 187.3111 0.2003 6.7586 4.2271 0.5269 1.5913 35 35 35 35 7 7 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.19 0.01 0.49 0.31 -0.02 -0.49 -0.62 0.01 -0.10 -0.18 0.36 0.12 0.17 -0.36 0.13 0.18 0.36 -0.13 -0.18 -0.37 -0.12 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 -0.01 -0.33 0.00 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