Gaussian 09 GINC-KIMIK2034 CBGUSER 000288053 EM64L-G09RevD.01 14-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 283.88136999999995 0 1 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6005.inp" -scrdir="/scratch/" chk=000288053.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 000288053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 35 14 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 6 8 5 13 14 6 7 8 9 11 10 10 12 2.1008 1.7119 1.714 1.3821 1.0027 1.0051 1.4184 1.4207 1.4002 1.3871 1.0872 1.394 1.4037 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 4 4 6 2 2 5 5 5 9 3 3 6 7 7 10 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 9 11 11 6 10 10 10 12 12 8 9 9 120.8589 121.9097 117.2298 121.3616 120.3612 118.2773 119.9599 119.4239 120.6162 120.2164 119.8968 119.8867 117.0157 122.6084 120.3759 121.1133 119.1514 119.7353 124.5406 116.0585 119.4009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 14 14 4 4 7 7 4 4 6 6 2 2 5 5 5 5 11 11 3 3 6 6 7 7 12 12 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 6 7 6 7 2 8 2 8 9 11 9 11 3 10 3 10 10 12 10 12 1 9 1 9 1 8 1 8 -179.7808 0.2628 -0.2419 179.8017 0.0446 -179.9548 -179.9981 0.0024 179.9541 -0.0279 -0.0036 -179.9856 -0.008 179.9953 179.9914 -0.0053 0.0077 -179.9868 179.9897 -0.0048 0.0126 -179.9874 -179.9909 0.0091 179.9896 -0.0104 -0.0159 179.984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 73 100 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 14 14 14 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= 2850 NPrTT= 13571 LenC2= 2684 LenP2D= 9150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.27D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01846 0.01901 0.01927 0.01928 0.01967 0.02028 0.02077 0.02097 0.02128 0.02134 0.02175 0.13744 0.15061 0.16001 0.16002 0.16038 0.18212 0.22564 0.24889 0.24996 0.25000 0.25842 0.27643 0.32775 0.34196 0.34654 0.35136 0.40508 0.41611 0.44685 0.46356 0.46833 0.47174 0.48522 0.49907 0.51177 RFO step: Lambda=-1.20369686D-05 EMin= 1.84625461D-02 1 2 3 0.00112639 0.00000118 0.00000000 0.00000079 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 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 4.04795 3.44094 3.41488 2.62011 1.91914 1.92258 2.69330 2.69311 2.66890 2.65408 2.06997 2.67461 2.67419 2.06625 2.10346 2.09886 2.08086 2.11431 2.12063 2.04825 2.05021 2.10888 2.12409 2.11330 2.08049 2.08940 2.07758 2.11215 2.09346 2.11080 2.08729 2.08510 2.13554 2.07117 2.07647 -3.14020 0.00157 -0.00088 3.14089 0.00028 -3.14136 -3.14148 0.00006 3.14139 -0.00014 -0.00003 -3.14156 -0.00008 3.14150 3.14156 -0.00005 -0.00002 -3.14159 3.14151 -0.00007 -0.00001 3.14158 3.14159 0.00000 -3.14156 0.00003 0.00001 -3.14158 -0.00007 0.00038 -0.00070 -0.00038 -0.00024 -0.00019 0.00069 -0.00004 -0.00031 -0.00022 -0.00009 0.00027 0.00014 0.00005 0.00010 -0.00009 -0.00001 0.00063 -0.00018 -0.00045 -0.00032 -0.00001 0.00033 0.00003 0.00010 -0.00013 0.00008 -0.00013 0.00006 0.00052 -0.00039 -0.00013 0.00045 0.00003 -0.00049 -0.00001 -0.00001 0.00001 0.00001 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 -0.00038 0.00040 0.00020 -0.00009 -0.00007 -0.00004 -0.00018 -0.00003 -0.00028 -0.00001 -0.00002 -0.00015 -0.00010 0.00000 0.00003 -0.00014 0.00012 -0.00008 0.00026 -0.00018 -0.00029 0.00010 0.00019 0.00003 0.00000 -0.00004 0.00008 -0.00009 0.00002 0.00002 0.00001 -0.00003 -0.00010 0.00018 -0.00008 -0.00002 -0.00003 0.00003 0.00002 -0.00001 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 -0.00063 0.00186 -0.00159 -0.00084 -0.00054 -0.00041 0.00162 -0.00011 -0.00091 -0.00047 -0.00025 0.00056 0.00024 0.00013 0.00065 -0.00076 0.00012 0.00254 -0.00053 -0.00201 -0.00161 -0.00007 0.00168 0.00004 0.00072 -0.00076 0.00034 -0.00062 0.00028 0.00220 -0.00191 -0.00029 0.00178 0.00041 -0.00219 -0.00049 -0.00057 0.00041 0.00033 -0.00012 -0.00010 -0.00005 -0.00002 0.00010 0.00007 0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00101 0.00226 -0.00138 -0.00093 -0.00061 -0.00045 0.00143 -0.00014 -0.00118 -0.00048 -0.00027 0.00042 0.00014 0.00014 0.00067 -0.00091 0.00024 0.00246 -0.00027 -0.00219 -0.00191 0.00004 0.00187 0.00008 0.00072 -0.00080 0.00042 -0.00071 0.00030 0.00221 -0.00189 -0.00032 0.00168 0.00058 -0.00227 -0.00052 -0.00060 0.00044 0.00036 -0.00013 -0.00010 -0.00005 -0.00002 0.00010 0.00007 0.00002 -0.00001 0.00004 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 4.04694 3.44319 3.41350 2.61918 1.91853 1.92213 2.69473 2.69297 2.66771 2.65360 2.06970 2.67502 2.67433 2.06639 2.10414 2.09795 2.08110 2.11677 2.12036 2.04606 2.04830 2.10892 2.12597 2.11338 2.08121 2.08860 2.07800 2.11144 2.09375 2.11301 2.08540 2.08478 2.13723 2.07175 2.07420 -3.14072 0.00097 -0.00044 3.14125 0.00015 -3.14146 -3.14153 0.00004 3.14149 -0.00007 -0.00001 -3.14156 -0.00004 3.14153 3.14157 -0.00004 -0.00002 3.14159 3.14153 -0.00004 -0.00002 3.14158 3.14159 0.00001 -3.14156 0.00002 0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000700 0.000233 0.003470 0.001126 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119416e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 4 4 4 5 5 6 7 7 8 9 9 10 6 8 5 13 14 6 7 8 9 11 10 10 12 2.1421 1.8209 1.8071 1.3865 1.0156 1.0174 1.4252 1.4251 1.4123 1.4045 1.0954 1.4153 1.4151 1.0934 -DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 5 5 13 4 4 6 2 2 5 5 5 9 3 3 6 7 7 10 1 1 8 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 13 14 14 6 7 7 5 8 8 9 11 11 6 10 10 10 12 12 8 9 9 120.5196 120.2558 119.2245 121.1411 121.5029 117.356 117.4683 120.8301 121.7017 121.0833 119.2032 119.7135 119.0365 121.0172 119.9462 120.9398 119.5928 119.4674 122.3576 118.6694 118.973 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005 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 13 13 14 14 4 4 7 7 4 4 6 6 2 2 5 5 5 5 11 11 3 3 6 6 7 7 12 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 6 7 6 7 2 8 2 8 9 11 9 11 3 10 3 10 10 12 10 12 1 9 1 9 1 8 1 -179.9205 0.0899 -0.0504 179.96 0.0162 -179.9865 -179.9937 0.0036 179.9882 -0.0079 -0.0018 -179.9979 -0.0048 179.9946 179.998 -0.0026 -0.001 180.0001 179.9951 -0.0038 -0.0007 179.9991 179.9999 -0.0002 -179.9982 0.002 0.0007 -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 0 283.88136999999995 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 5.789375 0.000000 3.520518 3.019931 0.000000 6.305848 3.007917 5.098396 0.000000 4.924584 2.714333 3.995716 1.382142 0.000000 4.413597 1.711882 2.660523 2.441876 1.418405 0.000000 4.326209 4.019645 4.517749 2.431838 1.420729 2.437144 0.000000 3.110908 2.691867 1.713960 3.717038 2.448531 1.400186 2.804933 0.000000 2.995754 4.503030 4.018958 3.695361 2.434345 2.791216 1.387088 2.415569 0.000000 2.100806 3.991968 2.730609 4.209666 2.827544 2.424449 2.430339 1.394047 1.403689 0.000000 5.135285 4.889983 5.604976 2.672976 2.177251 3.427052 1.087242 3.892120 2.146868 3.412210 0.000000 3.018671 5.598434 4.896250 4.574889 3.423196 3.886626 2.145745 3.407968 1.095410 2.166925 2.462481 0.000000 6.849113 4.007420 6.008826 1.002697 2.082646 3.351744 2.639935 4.527316 4.017951 4.798380 2.453630 4.724897 0.000000 6.914467 2.609266 5.193172 1.005099 2.095029 2.675667 3.353738 4.065901 4.522974 4.820430 3.676450 5.470914 1.714029 0.000000 1.2243271 0.3446804 0.2689608 -9.96923 -9.95315 -9.92468 -9.91934 -9.20632 -9.19739 -7.03166 -7.02304 -7.01795 -7.01769 -7.00929 -7.00820 -0.88236 -0.84854 -0.80864 -0.77672 -0.69844 -0.67601 -0.63438 -0.57121 -0.56220 -0.50423 -0.49349 -0.44567 -0.42696 -0.41482 -0.40690 -0.39613 -0.34655 -0.33765 -0.33303 -0.31830 -0.30108 -0.28634 -0.27264 -0.24056 -0.23263 -0.22460 -0.18629 -0.06842 -0.05215 -0.03781 0.00090 0.03904 0.04894 0.05239 0.05839 0.06085 0.09072 0.10529 0.12992 0.15158 0.17297 0.19825 0.21141 0.24012 0.25913 0.26946 0.32450 0.32879 0.34015 0.34723 0.35166 0.35788 0.37284 0.38700 0.39175 0.40150 0.41209 0.42166 0.43186 0.46411 0.48761 0.49833 0.51134 0.52344 0.52797 0.60011 0.64144 0.64342 0.65729 0.66237 0.69176 0.72168 0.73117 0.76176 0.76340 0.81672 0.88919 0.89551 0.94371 0.96152 0.98045 1.02110 1.03730 1.11098 1.12925 1.14236 1.19932 1.23577 1.37092 1.42461 5.84308 5.86630 5.88157 5.88648 5.91295 5.95569 8.76163 8.98725 13.09476 22.23504 22.54312 22.54954 22.63796 22.66446 22.78118 31.47580 217.67844 217.92150 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 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 -100.72498 -100.71612 -14.02461 -9.97751 -9.97703 -9.96923 -9.95315 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 1.03471 0.96138 0.69726 1.07743 1.06155 0.27349 0.82565 0.85119 0.00609 0.03615 0.03353 0.74381 1.22404 0.97446 1.00963 1.08895 0.92105 1.79745 1.78902 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-0.0217 -54.9380 34.8837 -0.1404 -45.4875 16.1855 -0.0079 0.0300 -2130.4117 -1089.4513 -115.3424 -100.5041 0.6228 -102.4359 0.0029 0.2864 -0.0093 -566.8111 -454.3255 -222.2455 -0.1050 0.1224 -26.1946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.88136999999995 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 5.937495 0.000000 3.502690 3.222638 0.000000 6.395497 3.012828 5.225087 0.000000 5.009060 2.782247 4.126730 1.386502 0.000000 4.457860 1.820864 2.781664 2.448985 1.425231 0.000000 4.419077 4.102261 4.629770 2.453249 1.425134 2.434951 0.000000 3.136391 2.818881 1.807077 3.744847 2.478196 1.412319 2.823004 0.000000 3.082153 4.626503 4.118100 3.735274 2.463803 2.805870 1.404479 2.438470 0.000000 2.142085 4.135049 2.811511 4.254317 2.867827 2.448163 2.453331 1.415342 1.415120 0.000000 5.245518 4.962417 5.725153 2.693583 2.180410 3.431165 1.095383 3.918351 2.167378 3.441407 0.000000 3.121651 5.719854 4.983682 4.614823 3.449357 3.899277 2.164449 3.429140 1.093411 2.172658 2.487383 0.000000 6.959466 4.021779 6.148710 1.015564 2.093775 3.369524 2.668707 4.567375 4.064785 4.852186 2.476814 4.772240 0.000000 6.970702 2.537921 5.280611 1.017385 2.092596 2.658148 3.372556 4.063953 4.552998 4.844680 3.706839 5.504447 1.753666 0.000000 1.1812679 0.3318128 0.2590475 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2850 NPrTT= 13571 LenC2= 2665 LenP2D= 9065. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.83D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 123 123 123 123 123 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -1216.59704570400 -1216.59742391108 -0.000378207084 -1216.73411946042 -0.136695549337 -1216.73442767185 -0.000308211430 -1216.76634909045 -0.031921418602 -1216.76684331964 -0.000494229185 -1216.76694172787 -0.000098408236 -1216.76694996162 -0.000008233747 -1216.76695246186 -0.000002500244 -1216.76695255503 -0.000000093167 -1216.76695256422 -0.000000009190 -1216.76695256509 -0.000000000867 -1216.76695256514 -0.000000000055 -1216.76695256515 -0.000000000005 -1216.76695256516 -0.000000000011 -1216.76695257 15 1.205399795167e+03 -4.144007162572e+03 1.085828505955e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078828. IVT= 66953 IEndB= 66953 NGot= 939524096 MDV= 908445394 LenX= 908445394 LenY= 908429328 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.43222070e+00 1.04759246e+00 -3.95362949e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 53 17 17 7 6 6 6 6 6 6 1 1 1 1 0.014202163 -0.004352485 -0.000001903 -0.035247170 -0.038859734 0.000001909 0.027227498 -0.039646102 -0.000007865 0.001428369 -0.001936781 -0.000058281 -0.004267341 0.003781976 0.000046986 0.013711260 0.038392638 -0.000003133 -0.007548086 -0.002722101 0.000005743 -0.010154160 0.020674179 -0.000002307 0.006092334 0.010604350 -0.000004301 0.005149036 0.010126570 0.000006350 -0.003042290 0.004251747 0.000001790 -0.000339363 -0.001350324 -0.000008622 -0.003364277 0.011673836 0.000006366 -0.003847976 -0.010637767 0.000017270 0.039646102 0.013942842 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1216.77887281391 -1216.77895451508 -0.000081701174 -1216.77890692395 0.000047591135 -1216.77897501672 -0.000068092780 -1216.77897776496 -0.000002748238 -1216.77897781937 -0.000000054409 -1216.77897782512 -0.000000005751 -1216.77897782556 -0.000000000434 -1216.77897782571 -0.000000000149 -1216.77897782569 0.000000000011 -1216.77897782571 -0.000000000014 -1216.77897783 11 1.204771461124e+03 -4.113720174957e+03 1.071098386573e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32078828. IVT= 66953 IEndB= 66953 NGot= 939524096 MDV= 908445394 LenX= 908445394 LenY= 908429328 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= 7875 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 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 -100.723165 -100.715208 -14.029791 -9.989813 -9.984316 -9.981588 -9.963390 -9.933428 -9.927738 -9.202049 -9.194152 -7.027933 -7.020465 -7.013873 -7.013802 -7.006121 -7.005273 -0.874468 -0.828197 -0.786616 -0.769921 -0.697379 -0.679879 -0.635852 -0.573945 -0.560307 -0.502325 -0.493168 -0.439390 -0.425404 -0.411607 -0.403266 -0.387853 -0.345734 -0.337210 -0.327639 -0.309990 -0.297077 -0.283414 -0.274860 -0.242486 -0.233534 -0.230605 -0.191540 -0.087231 -0.060221 -0.044517 -0.033777 0.006523 0.045915 0.048604 0.050100 0.052287 0.081450 0.100224 0.123242 0.143784 0.167498 0.194518 0.210690 0.237950 0.249829 0.267598 0.323001 0.323800 0.337401 0.339971 0.351995 0.354476 0.364862 0.384652 0.385546 0.397506 0.405393 0.415760 0.423159 0.460544 0.487383 0.493867 0.508272 0.518210 0.532309 0.587125 0.628186 0.639128 0.657087 0.665421 0.685090 0.716201 0.735468 0.757785 0.761787 0.808962 0.881150 0.884738 0.926655 0.956347 0.968192 1.008705 1.018472 1.097114 1.112679 1.147950 1.181653 1.218656 1.362169 1.422596 5.847200 5.856517 5.884469 5.885780 5.913074 5.961870 8.730754 8.918189 12.928635 22.224938 22.530707 22.537303 22.621296 22.645945 22.758021 31.471614 217.637548 217.835599 137.016878 137.016814 22.046778 15.956248 15.957091 15.955482 15.957417 15.955405 15.955056 21.398309 21.398236 20.479222 20.478458 20.497373 20.498150 20.497796 20.498306 1.840564 2.101829 2.678481 2.182655 1.547768 2.125945 0.987455 1.635150 1.609558 1.394297 1.540320 1.589594 1.547041 1.771796 1.720688 1.098340 1.699950 1.244420 1.440317 1.731923 2.221653 1.931743 2.314612 0.796800 0.847273 1.787558 1.434984 1.714058 1.587844 1.635061 2.251549 2.792153 0.466361 0.240449 0.897028 0.863210 1.855247 1.297371 1.262003 1.369403 1.468209 1.288501 1.007028 1.318435 1.345326 1.300558 1.398124 1.506876 1.454987 1.879035 2.170385 1.631016 2.312913 1.559535 2.135897 1.545157 2.186278 2.096242 2.155918 2.056742 2.221740 1.876006 1.796203 2.904547 2.308371 2.610645 2.998759 2.993016 2.700694 3.141030 2.847132 3.180898 2.717025 2.730162 1.158994 2.959980 3.007891 2.789308 2.894662 2.804849 2.918231 2.428279 2.919450 3.075809 2.760848 2.717074 2.389861 3.951569 3.027418 3.562143 16.518465 16.522459 16.514200 16.574324 16.580448 16.507407 34.751232 34.906600 2.972259 57.393605 57.395699 57.390714 57.379984 57.395995 57.381062 80.071166 561.859520 562.075075 1.204771461124D+03 PT314.900S 2018-04-14T22:41:35.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl Cl N C C C C C C H H H H 0.141567 0.038044 0.055694 -0.688617 0.631362 -0.344986 -0.422550 -0.029315 -0.109573 -0.390393 0.236010 0.248132 0.315718 0.318907 0.00000 -9.98159 -9.96339 -9.93343 -9.92774 -9.20205 -9.19415 -7.02793 -7.02046 -7.01387 -7.01380 -7.00612 -7.00527 -0.87447 -0.82820 -0.78662 -0.76992 -0.69738 -0.67988 -0.63585 -0.57395 -0.56031 -0.50232 -0.49317 -0.43939 -0.42540 -0.41161 -0.40327 -0.38785 -0.34573 -0.33721 -0.32764 -0.30999 -0.29708 -0.28341 -0.27486 -0.24249 -0.23353 -0.23060 -0.19154 -0.08723 -0.06022 -0.04452 -0.03378 0.00652 0.04591 0.04860 0.05010 0.05229 0.08145 0.10022 0.12324 0.14378 0.16750 0.19452 0.21069 0.23795 0.24983 0.26760 0.32300 0.32380 0.33740 0.33997 0.35199 0.35448 0.36486 0.38465 0.38555 0.39751 0.40539 0.41576 0.42316 0.46054 0.48738 0.49387 0.50827 0.51821 0.53231 0.58712 0.62819 0.63913 0.65709 0.66542 0.68509 0.71620 0.73547 0.75779 0.76179 0.80896 0.88115 0.88474 0.92665 0.95635 0.96819 1.00871 1.01847 1.09711 1.11268 1.14795 1.18165 1.21866 1.36217 1.42260 5.84720 5.85652 5.88447 5.88578 5.91307 5.96187 8.73075 8.91819 12.92864 22.22494 22.53071 22.53730 22.62130 22.64595 22.75802 31.47161 217.63755 217.83560 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 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 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1.22326 -0.00114 1.92734 -1.15103 -0.45824 -0.74486 -1.06412 0.41596 -0.23071 -1.25328 -0.02636 0.12646 -0.18494 0.23039 -0.08529 -0.28749 0.70327 0.00012 -0.12214 -0.00004 0.00218 0.02870 0.17750 -0.20051 0.04693 -0.07164 -0.02663 -0.01123 -0.02261 0.01333 0.00760 -0.00646 -0.02129 -0.04013 0.00899 1 I 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 N 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 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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 N 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 1.03574 0.95926 0.68349 1.07932 1.06271 0.27952 0.82989 0.85421 0.00554 0.03490 0.03280 0.74384 1.22401 0.97481 1.00997 1.09044 0.92736 1.79584 1.78871 1.80277 0.22774 0.22832 0.22774 0.83665 0.74534 0.91916 0.81321 0.69010 0.97514 0.74385 1.22399 0.97501 1.00956 1.09540 0.92115 1.79977 1.78504 1.80238 0.22727 0.22859 0.22763 0.88890 0.69925 0.91553 0.86295 0.61443 0.96403 1.15902 0.83142 0.81126 0.75303 0.94558 0.99430 1.21927 0.18370 0.23283 0.55616 1.17440 0.81408 0.76852 0.27693 0.84435 0.92877 0.79527 -0.04743 -0.34751 0.17570 1.17436 0.81400 0.73010 0.70051 0.86755 0.79294 0.90723 0.02786 -0.01804 0.26917 1.17431 0.81418 0.74779 0.51932 0.90940 0.90897 0.81783 0.13117 0.11249 0.26549 1.17444 0.81394 0.74002 0.68499 0.89332 0.80558 0.84967 -0.16173 -0.02016 0.22959 1.17441 0.81412 0.75883 0.50099 0.92090 0.92473 0.76380 -0.04573 0.09898 0.21900 1.17445 0.81406 0.73289 0.68584 0.78072 0.90788 0.85774 0.05151 0.08866 0.28999 0.51274 0.25437 0.51274 0.23766 0.49366 0.18948 0.48645 0.18994 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl Cl N C C C C C C H H H H 0.142615 -0.021145 0.015279 -0.686560 0.616911 -0.265671 -0.400955 -0.009666 -0.130017 -0.383743 0.232888 0.249602 0.316857 0.323606 0.00000 -1.37304825e+00 1.23024281e+00 -1.07473353e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4899 3.1270 -0.0027 4.6859 -74.5997 -81.8694 -90.5993 -3.3180 0.0102 -0.0026 7.7564 0.4867 -8.2431 -3.3180 0.0102 -0.0026 -168.6890 86.9607 -0.0159 -55.8124 36.2471 -0.0403 -46.4140 18.3829 -0.0057 0.0106 -2218.9668 -1123.7179 -116.1189 -99.3638 0.1450 -94.6855 -0.0410 0.0440 -0.0519 -588.9109 -474.3052 -229.1708 -0.0501 0.0246 -22.8274 0 -1216.7789778 4.809E-9 4.286E-4 5.7667175,0.3618567,-6.1285741,-2.4668836,0.0076041,-0.001909 C01 [X(C6H4Cl2I1N1)] -1.3730483 1.2302428 -0.0010747 @ -0.000067883 0.000060746 -0.000000004 -0.000320044 -0.000246120 0.000001465 -0.000272643 0.000639191 -0.000000328 0.000196869 0.000491844 -0.000030504 -0.001325612 0.000043859 0.000012416 0.001495322 0.000067488 -0.000000935 0.000155292 0.000225607 -0.000000692 -0.000594995 -0.000774823 0.000000109 -0.000601061 -0.000460768 -0.000000884 0.001018714 -0.000068145 -0.000000632 0.000164131 -0.000024505 -0.000000075 -0.000056683 0.000087309 0.000000358 0.000073393 -0.000209571 0.000011805 0.000135200 0.000167887 0.000007900 283.88136999999995 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000288053 EM64L-G09RevD.01 14-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4Cl2IN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.88136999999995 0 1 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6325.inp" -scrdir="/scratch/" chk=000288053-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 000288053 1 2 3 4 5 6 7 8 9 10 11 12 13 14 127 35 35 14 12 12 12 12 12 12 1 1 1 1 126.9004000 34.9688527 34.9688527 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 5 3 3 2 0 0 0 0 0 0 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 (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| 0.001477 0.000430 0.015654 0.003579 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.430244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 621.0713203790 125 275 125 44 44 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.88136999999995 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 0.000000 5.937495 0.000000 3.502690 3.222639 0.000000 6.395497 3.012828 5.225087 0.000000 5.009060 2.782247 4.126730 1.386502 0.000000 4.457860 1.820864 2.781664 2.448985 1.425232 0.000000 4.419077 4.102261 4.629770 2.453249 1.425134 2.434952 0.000000 3.136391 2.818881 1.807078 3.744846 2.478196 1.412319 2.823004 0.000000 3.082153 4.626503 4.118100 3.735274 2.463803 2.805871 1.404480 2.438470 0.000000 2.142085 4.135049 2.811511 4.254318 2.867827 2.448164 2.453331 1.415342 1.415120 0.000000 5.245517 4.962417 5.725153 2.693584 2.180410 3.431166 1.095383 3.918351 2.167378 3.441408 0.000000 3.121651 5.719854 4.983682 4.614823 3.449357 3.899277 2.164449 3.429140 1.093411 2.172658 2.487383 0.000000 6.959467 4.021779 6.148711 1.015564 2.093775 3.369524 2.668707 4.567375 4.064785 4.852187 2.476814 4.772241 0.000000 6.970702 2.537921 5.280611 1.017384 2.092596 2.658148 3.372555 4.063952 4.552997 4.844679 3.706839 5.504446 1.753665 0.000000 C6H4Cl2IN C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.88136999999995 AuxInfo=1/0/N:9,7,10,5,8,6,3,2,1,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14IClClNC3C3C3C3C3C3HHHH/rB:;;;s4;s2s5;s5;s3s6;s7;s1s8s9;s7;s9;s4;s4;/rC:;;;;;;;;;;;;;; 1.1812677 0.3318128 0.2590475 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= 2850 NPrTT= 13571 LenC2= 2665 LenP2D= 9065. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 4.83D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 122 122 122 122 122 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -1216.62811355177 -1216.62149829976 0.006615252012 -1216.74696940098 -0.125471101216 -1216.74418616606 0.002783234921 -1216.77181734044 -0.027631174383 -1216.77882669764 -0.007009357198 -1216.77896061561 -0.000133917969 -1216.77896692884 -0.000006313231 -1216.77896856092 -0.000001632079 -1216.77896867388 -0.000000112966 -1216.77896868661 -0.000000012730 -1216.77896868809 -0.000000001483 -1216.77896868855 -0.000000000457 -1216.77896868860 -0.000000000045 -1216.77896868859 0.000000000010 -1216.77896869 15 1.204771298547e+03 -4.113719608178e+03 1.071098020563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079028. IVT= 67153 IEndB= 67153 NGot= 939524096 MDV= 908445194 LenX= 908445194 LenY= 908429128 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523827 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32016420. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 43 vectors produced by pass 0 Test12= 7.92D-15 2.22D-09 XBig12= 3.88D+02 1.34D+01. AX will form 43 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.92D-15 2.22D-09 XBig12= 5.31D+01 1.42D+00. 42 vectors produced by pass 2 Test12= 7.92D-15 2.22D-09 XBig12= 6.44D-01 2.23D-01. 42 vectors produced by pass 3 Test12= 7.92D-15 2.22D-09 XBig12= 8.88D-04 3.53D-03. 38 vectors produced by pass 4 Test12= 7.92D-15 2.22D-09 XBig12= 4.29D-07 1.06D-04. 11 vectors produced by pass 5 Test12= 7.92D-15 2.22D-09 XBig12= 4.11D-11 7.05D-07. 2 vectors produced by pass 6 Test12= 7.92D-15 2.22D-09 XBig12= 8.39D-15 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 220 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.170 -10.095 121.487 -0.005 0.008 37.646 329.221 -20.213 240.885 -0.020 0.019 52.102 (Enter /mnt/data/applications/G09/g09/l716.exe) PT378.100S 2018-04-14T22:43:18.000+02:00 -100.72316 -100.71522 -14.02980 -9.98982 -9.98433 -9.98160 -9.96339 -9.93344 -9.92775 -9.20204 -9.19416 -7.02792 -7.02048 -7.01387 -7.01380 -7.00613 -7.00529 -0.87447 -0.82820 -0.78662 -0.76993 -0.69738 -0.67988 -0.63585 -0.57395 -0.56031 -0.50233 -0.49317 -0.43939 -0.42541 -0.41161 -0.40327 -0.38786 -0.34574 -0.33721 -0.32764 -0.30999 -0.29707 -0.28342 -0.27487 -0.24248 -0.23353 -0.23061 -0.19154 -0.08723 -0.06022 -0.04452 -0.03378 0.00652 0.04590 0.04857 0.05007 0.05226 0.08145 0.10022 0.12323 0.14377 0.16747 0.19453 0.21067 0.23792 0.24982 0.26745 0.32299 0.32380 0.33741 0.33996 0.35193 0.35444 0.36487 0.38464 0.38555 0.39748 0.40535 0.41572 0.42313 0.46053 0.48739 0.49389 0.50828 0.51817 0.53230 0.58715 0.62820 0.63909 0.65706 0.66542 0.68504 0.71620 0.73549 0.75779 0.76179 0.80897 0.88115 0.88471 0.92666 0.95643 0.96824 1.00867 1.01851 1.09716 1.11269 1.14794 1.18166 1.21870 1.36219 1.42256 5.84724 5.85651 5.88448 5.88577 5.91305 5.96187 8.73075 8.91818 12.92866 22.22493 22.53070 22.53729 22.62129 22.64593 22.75801 31.47160 217.63755 217.83559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 I Cl Cl N C C C C C C H H H H 0.142561 -0.021183 0.015305 -0.686501 0.616844 -0.265672 -0.401069 -0.009751 -0.129991 -0.383552 0.232925 0.249610 0.316868 0.323606 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 I Cl Cl N C C C C C C 0.142561 -0.021183 0.015305 -0.046027 0.616844 -0.265672 -0.168145 -0.009751 0.119619 -0.383552 0.00000 -1.11075072e+00 1.47140722e+00 -1.07532703e-03 1.77169925e+02 -1.00945304e+01 1.21487278e+02 -4.75685348e-03 7.71444414e-03 3.76461126e+01 -6.9584 -4.2183 0.0012 0.0014 0.0018 2.4823 65.9416 106.7372 133.4135 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 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 65.9356 106.7297 133.4134 204.7169 218.2860 222.6393 284.8408 291.6676 371.7569 400.9889 446.7410 471.0681 490.7075 491.4365 576.8054 615.0925 712.4360 721.0288 801.7638 879.4138 934.0290 1001.3445 1068.7236 1131.9204 1171.2937 1323.1974 1354.7173 1388.6564 1461.2800 1544.3718 1601.1177 1635.8433 3140.4373 3171.7632 3551.9790 3698.4637 17.4983 5.8018 24.2521 22.2139 14.8071 5.9615 5.6752 4.9457 11.0685 1.1522 9.5916 1.1719 3.6708 3.7903 5.0844 8.3415 4.4393 8.9891 1.5762 6.3371 1.3479 3.2845 2.0780 2.1733 1.3944 2.2241 4.5824 6.2024 4.2455 7.3079 2.9734 1.5097 1.0892 1.0960 1.0455 1.1037 0.0448 0.0389 0.2543 0.5485 0.4157 0.1741 0.2713 0.2479 0.9013 0.1092 1.1279 0.1532 0.5208 0.5393 0.9967 1.8594 1.3276 2.7534 0.5970 2.8875 0.6928 1.9404 1.3984 1.6406 1.1271 2.2943 4.9550 7.0469 5.3413 10.2694 4.4910 2.3803 6.3288 6.4963 7.7716 8.8948 0.1183 1.5893 0.7591 0.2864 0.2750 10.7910 4.0620 5.1294 2.4000 104.8616 4.7932 189.0274 0.1789 15.2468 1.5280 29.8744 0.2026 31.4621 60.6224 21.2990 0.2124 0.2856 39.9521 19.3488 1.1859 24.1782 45.6926 6.0229 187.3684 6.8907 15.7511 315.0116 9.4704 5.9099 99.9742 38.2279 53 17 17 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.38 0.00 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