Gaussian 09 GINC-KIMIK2033 CBGUSER 000219391 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 243.04779999999988 0 1 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15895.inp" -scrdir="/scratch/" chk=000219391.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 000219391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 11 12 5 15 6 16 6 7 8 9 11 10 12 10 17 18 13 14 15 19 16 20 21 22 1.7202 1.7202 1.3776 1.3377 1.3776 1.3377 1.4694 1.4246 1.4246 1.4419 1.4212 1.4419 1.4212 1.3582 1.0925 1.0925 1.3795 1.3795 1.422 1.0892 1.422 1.0892 1.099 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 1 1 7 2 2 8 11 11 15 12 12 16 3 3 13 4 4 14 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 16 6 7 7 5 8 8 9 11 11 10 12 12 10 17 17 9 18 18 7 13 13 8 14 14 15 19 19 16 20 20 13 21 21 14 22 22 118.9462 118.9462 119.1345 122.0099 118.8556 119.1345 122.0099 118.8556 120.1221 116.8045 123.0734 120.122 116.8045 123.0735 121.0223 118.5598 120.4179 121.0224 118.5597 120.4179 119.7571 118.8954 121.3475 119.757 118.8954 121.3476 117.7096 121.9306 120.3598 117.7095 121.9306 120.3599 123.1823 116.5227 120.295 123.1823 116.5225 120.2952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 15 15 5 5 16 16 6 6 3 3 7 7 3 3 6 6 4 4 5 5 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 17 17 1 1 7 7 2 2 8 8 11 11 19 19 12 12 20 20 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 15 15 6 6 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 7 13 21 5 8 14 22 4 8 4 8 9 11 9 11 10 12 10 12 10 17 10 17 1 13 1 13 9 18 9 18 2 14 2 14 8 18 8 18 15 19 15 19 16 20 16 20 3 21 3 21 4 22 4 22 179.9997 0.0001 0.005 -179.9918 -179.9996 0.0014 0.0055 -179.9946 0.0239 -179.977 -179.9765 0.0226 179.9825 -0.0114 -0.0171 179.989 179.983 -0.0119 -0.016 179.989 0.0047 -179.994 179.9982 -0.0005 -179.9889 0.0183 0.0175 -179.9754 0.0037 -179.9945 179.9982 0.0001 -179.9895 0.0163 0.0158 -179.9785 0.0023 -179.9996 -179.999 -0.0009 179.9933 -0.0123 -0.0138 179.9806 179.9955 -0.0098 -0.0102 179.9845 0.0018 179.9985 -179.9927 0.004 -0.0011 179.999 -179.9959 0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 128 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34282 LenC2= 6029 LenP2D= 20220. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.77D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01479 0.01581 0.01611 0.01715 0.01721 0.01730 0.01966 0.01966 0.01980 0.01989 0.02023 0.02029 0.02066 0.02066 0.02141 0.02142 0.02242 0.02254 0.02264 0.15958 0.16000 0.16000 0.16000 0.16002 0.16069 0.16213 0.22412 0.22541 0.22689 0.24434 0.24638 0.25000 0.25000 0.25000 0.25007 0.25600 0.28674 0.33568 0.33791 0.33804 0.34521 0.34548 0.34859 0.34906 0.35066 0.35933 0.38256 0.39275 0.39417 0.41239 0.41317 0.41752 0.44138 0.46957 0.47774 0.49381 0.50142 0.53322 0.56183 0.56595 RFO step: Lambda=-8.81422982D-05 EMin= 1.47866133D-02 1 2 3 0.00239577 0.00001350 0.00000000 0.00000761 0.00000321 0.00000321 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.42949 3.42949 2.60455 2.54871 2.60454 2.54871 2.77671 2.73730 2.73730 2.72414 2.70592 2.72414 2.70592 2.61079 2.06817 2.06817 2.63706 2.63706 2.69643 2.06613 2.69643 2.06613 2.07084 2.07084 2.05396 2.05397 2.06316 2.14550 2.07452 2.06316 2.14550 2.07452 2.09630 2.03437 2.15251 2.09630 2.03437 2.15251 2.11236 2.07059 2.10023 2.11236 2.07059 2.10023 2.09715 2.07929 2.10674 2.09715 2.07929 2.10675 2.05600 2.12226 2.10493 2.05600 2.12226 2.10493 2.16979 2.03046 2.08293 2.16979 2.03046 2.08293 -3.14158 0.00001 0.00003 -3.14158 -3.14157 0.00001 0.00002 -3.14157 0.00005 -3.14153 -3.14153 0.00007 3.14156 -0.00002 -0.00004 3.14157 3.14156 -0.00001 -0.00004 3.14157 -0.00003 3.14157 3.14155 -0.00003 -3.14155 -0.00001 0.00006 -3.14159 -0.00002 3.14157 3.14155 -0.00004 -3.14155 -0.00001 0.00006 -3.14158 0.00006 -3.14154 -3.14154 0.00005 3.14158 -0.00001 0.00005 -3.14154 3.14158 -0.00001 0.00004 -3.14155 -0.00006 3.14155 3.14153 -0.00004 -0.00004 3.14154 3.14154 -0.00005 0.00233 0.00233 -0.00045 -0.00013 -0.00045 -0.00013 -0.00047 0.00021 0.00021 -0.00029 -0.00129 -0.00029 -0.00129 -0.00086 -0.00025 -0.00025 -0.00139 -0.00139 -0.00010 -0.00043 -0.00010 -0.00043 0.00012 0.00012 0.00030 0.00030 0.00013 0.00005 -0.00018 0.00013 0.00005 -0.00018 0.00017 -0.00110 0.00093 0.00017 -0.00110 0.00093 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00052 -0.00125 0.00177 -0.00052 -0.00125 0.00177 -0.00071 0.00042 0.00029 -0.00071 0.00042 0.00029 -0.00031 -0.00008 0.00039 -0.00031 -0.00008 0.00039 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.01512 0.01512 0.00056 0.00227 0.00056 0.00227 0.00043 0.00252 0.00252 -0.00251 -0.00287 -0.00251 -0.00287 0.00132 0.00027 0.00027 -0.00078 -0.00078 -0.00121 0.00029 -0.00121 0.00029 -0.00026 -0.00026 -0.00102 -0.00102 0.00110 0.00027 -0.00137 0.00110 0.00027 -0.00137 0.00189 -0.00221 0.00032 0.00189 -0.00221 0.00032 -0.00052 0.00038 0.00014 -0.00052 0.00038 0.00014 -0.00302 -0.00111 0.00413 -0.00302 -0.00111 0.00413 -0.00237 0.00094 0.00143 -0.00237 0.00094 0.00143 0.00119 0.00093 -0.00213 0.00119 0.00093 -0.00213 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 0.00006 0.00004 0.00006 0.00004 0.00006 0.00004 0.00005 0.00004 -0.00002 -0.00003 0.00000 0.00000 -0.00004 -0.00006 -0.00006 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00006 -0.00006 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00003 0.00005 0.00005 0.00007 0.00002 0.00004 0.00003 0.00005 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00204 0.00204 -0.00155 -0.00153 -0.00155 -0.00153 -0.00195 -0.00011 -0.00011 0.00100 -0.00127 0.00100 -0.00127 -0.00212 -0.00106 -0.00106 -0.00236 -0.00236 0.00094 -0.00166 0.00094 -0.00166 0.00053 0.00053 0.00243 0.00243 -0.00098 0.00061 0.00036 -0.00098 0.00061 0.00036 -0.00053 -0.00431 0.00484 -0.00053 -0.00431 0.00484 0.00017 -0.00014 -0.00003 0.00017 -0.00014 -0.00003 0.00000 -0.00542 0.00542 0.00000 -0.00542 0.00542 -0.00234 0.00174 0.00061 -0.00234 0.00174 0.00061 -0.00181 -0.00203 0.00385 -0.00181 -0.00203 0.00385 -0.00002 -0.00001 -0.00003 0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 -0.00005 -0.00004 -0.00006 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00004 0.00002 0.00006 0.00003 -0.00006 0.00005 -0.00007 0.00003 0.00004 0.00002 0.00006 0.00004 -0.00004 0.00004 -0.00006 0.00002 -0.00008 -0.00006 -0.00005 -0.00003 0.00002 0.00002 -0.00008 -0.00008 0.00002 0.00002 -0.00006 -0.00006 0.00008 0.00003 0.00007 0.00003 0.00005 0.00005 0.00005 0.00005 0.01716 0.01716 -0.00099 0.00074 -0.00099 0.00074 -0.00151 0.00241 0.00241 -0.00152 -0.00413 -0.00152 -0.00413 -0.00081 -0.00079 -0.00079 -0.00313 -0.00313 -0.00027 -0.00136 -0.00027 -0.00136 0.00026 0.00026 0.00140 0.00140 0.00013 0.00088 -0.00101 0.00013 0.00088 -0.00101 0.00136 -0.00651 0.00515 0.00136 -0.00651 0.00515 -0.00035 0.00024 0.00011 -0.00035 0.00024 0.00011 -0.00302 -0.00654 0.00957 -0.00302 -0.00654 0.00957 -0.00471 0.00268 0.00203 -0.00471 0.00268 0.00203 -0.00062 -0.00110 0.00172 -0.00062 -0.00110 0.00172 -0.00002 -0.00001 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00003 -0.00011 -0.00013 -0.00012 -0.00014 0.00007 0.00004 0.00008 0.00005 0.00007 0.00003 0.00009 0.00005 0.00003 -0.00001 0.00006 0.00003 -0.00010 -0.00002 -0.00014 -0.00005 0.00002 0.00000 0.00006 0.00003 -0.00008 -0.00002 -0.00012 -0.00005 -0.00008 -0.00005 -0.00005 -0.00002 0.00005 0.00007 -0.00003 -0.00001 0.00004 0.00006 -0.00002 -0.00001 0.00007 0.00003 0.00005 0.00000 0.00005 0.00004 0.00004 0.00003 3.44666 3.44666 2.60355 2.54944 2.60355 2.54944 2.77519 2.73970 2.73970 2.72262 2.70179 2.72262 2.70179 2.60998 2.06737 2.06737 2.63392 2.63392 2.69617 2.06476 2.69617 2.06476 2.07110 2.07110 2.05536 2.05536 2.06329 2.14638 2.07352 2.06329 2.14638 2.07352 2.09766 2.02786 2.15767 2.09766 2.02786 2.15767 2.11201 2.07083 2.10034 2.11201 2.07083 2.10034 2.09412 2.07275 2.11631 2.09412 2.07275 2.11631 2.05129 2.12494 2.10696 2.05129 2.12494 2.10696 2.16917 2.02936 2.08466 2.16917 2.02936 2.08466 -3.14159 0.00000 -0.00002 -3.14159 3.14159 0.00000 -0.00002 3.14159 -0.00005 3.14153 3.14153 -0.00006 -3.14155 0.00002 0.00004 -3.14157 -3.14156 0.00002 0.00004 -3.14157 0.00000 3.14157 -3.14157 -0.00001 3.14154 -0.00003 -0.00007 3.14154 0.00000 3.14157 -3.14158 0.00000 3.14155 -0.00003 -0.00006 3.14155 -0.00002 -3.14159 -3.14159 0.00003 -3.14155 0.00006 0.00001 -3.14156 -3.14156 0.00005 0.00001 -3.14156 0.00002 3.14158 3.14158 -0.00004 0.00001 3.14159 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002334 0.000558 0.009950 0.002392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.421591e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 12 13 13 14 14 15 16 11 12 5 15 6 16 6 7 8 9 11 10 12 10 17 18 13 14 15 19 16 20 21 22 1.8148 1.8148 1.3783 1.3487 1.3783 1.3487 1.4694 1.4485 1.4485 1.4416 1.4319 1.4416 1.4319 1.3816 1.0944 1.0944 1.3955 1.3955 1.4269 1.0933 1.4269 1.0933 1.0958 1.0958 -DE/DX = 0.0023|-DE/DX = 0.0023|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0003|-DE/DX = -0.0013|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = -0.0014|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 5 6 3 3 6 4 4 5 5 5 9 6 6 10 7 7 10 8 8 9 1 1 7 2 2 8 11 11 15 12 12 16 3 3 13 4 4 14 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 16 6 7 7 5 8 8 9 11 11 10 12 12 10 17 17 9 18 18 7 13 13 8 14 14 15 19 19 16 20 20 13 21 21 14 22 22 117.6835 117.6835 118.2105 122.9282 118.8613 118.2105 122.9282 118.8613 120.1094 116.5607 123.3299 120.1094 116.5607 123.3299 121.0293 118.6363 120.3344 121.0293 118.6363 120.3344 120.1576 119.1348 120.7076 120.1576 119.1348 120.7076 117.7999 121.5965 120.6036 117.7999 121.5965 120.6036 124.32 116.3367 119.3433 124.32 116.3367 119.3433 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0011|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = -0.0011|-DE/DX = 0.0009|-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 = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0018|-DE/DX = -0.0005|-DE/DX = -0.0012|-DE/DX = 0.0018|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 15 15 5 5 16 16 6 6 3 3 7 7 3 3 6 6 4 4 5 5 5 5 11 11 5 5 9 9 6 6 12 12 6 6 10 10 7 7 17 17 1 1 7 7 2 2 8 8 11 11 19 19 12 12 20 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 15 15 6 6 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 7 13 21 5 8 14 22 4 8 4 8 9 11 9 11 10 12 10 12 10 17 10 17 1 13 1 13 9 18 9 18 2 14 2 14 8 18 8 18 15 19 15 19 16 20 16 20 3 21 3 21 4 22 4 -179.9991 0.0005 0.0016 -179.9994 180.0011 0.0005 0.0012 180.0014 0.0031 180.0037 180.0035 0.004 -180.0018 -0.0009 -0.0021 -180.0013 -180.0018 -0.0008 -0.0024 -180.0014 -0.0016 179.9989 -180.0025 -0.002 180.0026 -0.0008 0.0035 180.0001 -0.0013 179.9989 -180.0024 -0.0022 180.0022 -0.0006 0.0032 180.0005 0.0034 -179.9968 -179.9972 0.0026 -180.0007 -0.0005 0.0027 -179.9971 -180.0006 -0.0004 0.0021 -179.9977 -0.0033 179.9978 179.9966 -0.0024 -0.0025 179.9973 179.9972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.498303 0.000000 4.517510 6.440813 0.000000 6.440813 4.517511 2.810792 0.000000 4.019373 5.212791 1.377613 2.455185 0.000000 5.212792 4.019373 2.455185 1.377612 1.469378 0.000000 2.721324 5.360365 2.451050 3.742000 1.424550 2.491745 0.000000 5.360367 2.721323 3.742001 2.451050 2.491745 1.424551 2.844366 0.000000 3.075069 4.431706 3.757489 4.235122 2.483930 2.857548 1.441867 2.437646 0.000000 4.431706 3.075069 4.235122 3.757489 2.857546 2.483931 2.437644 1.441867 1.358170 0.000000 1.720170 6.751792 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188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22404 0.97459 1.00927 1.09106 0.92069 1.79770 1.78922 1.80201 0.22715 0.22775 0.22741 0.86563 0.75845 0.91363 0.82238 0.64333 0.94815 0.74382 1.22404 0.97459 1.00927 1.09106 0.92069 1.79770 1.78922 1.80201 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0.95518 0.90751 0.77293 0.15956 -0.09718 0.22411 1.17442 0.81413 0.77123 0.49964 0.88275 0.95830 0.74596 0.13617 0.17146 0.21645 1.17442 0.81413 0.77123 0.49964 0.88275 0.95829 0.74596 0.13617 0.17147 0.21646 0.51217 0.23482 0.51217 0.23482 0.51140 0.23213 0.51140 0.23213 0.51389 0.23603 0.51389 0.23602 0.0000 -1.6388 0.0001 1.6388 -87.8472 -106.1711 -107.4680 0.0003 0.0060 0.0001 12.6482 -5.6757 -6.9726 0.0003 0.0060 0.0001 -0.0049 56.5033 -0.0035 0.0019 77.9259 0.0011 -0.0007 27.9016 -0.0005 0.0087 -4210.3457 -1539.8357 -115.1989 -0.0280 0.2002 -0.0265 0.0009 0.0776 0.0002 -946.7106 -811.6409 -297.1200 0.0029 0.0501 -0.0104 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.677217 0.000000 4.655309 6.554109 0.000000 6.554109 4.655310 2.772416 0.000000 4.141885 5.332532 1.378266 2.444038 0.000000 5.332531 4.141886 2.444038 1.378266 1.469370 0.000000 2.820448 5.474596 2.483604 3.757507 1.448515 2.512363 0.000000 5.474596 2.820448 3.757508 2.483605 2.512363 1.448515 2.867742 0.000000 3.156850 4.535671 3.782889 4.259170 2.504252 2.881200 1.441552 2.457652 0.000000 4.535670 3.156851 4.259170 3.782889 2.881200 2.504252 2.457652 1.441552 1.381569 0.000000 1.814810 6.875921 2.840702 4.894228 2.450196 3.797613 1.431912 4.298884 2.529190 3.783142 0.000000 6.875920 1.814810 4.894228 2.840702 3.797612 2.450196 4.298884 1.431912 3.783143 2.529190 5.729257 0.000000 2.776123 7.866699 2.454618 5.058664 2.793861 4.263215 2.457334 5.126025 3.795259 4.914643 1.395470 6.509891 0.000000 7.866699 2.776123 5.058664 2.454618 4.263215 2.793861 5.126025 2.457334 4.914643 3.795260 6.509891 1.395470 7.056997 0.000000 4.096079 7.666174 1.348718 4.121095 2.333643 3.671915 2.792340 4.845922 4.232354 5.046745 2.416749 6.097393 1.426892 6.374632 0.000000 7.666174 4.096080 4.121095 1.348718 3.671915 2.333643 4.845922 2.792341 5.046745 4.232354 6.097393 2.416749 6.374632 1.426892 5.469737 0.000000 2.689418 5.130937 4.665192 5.353421 3.485796 3.975570 2.188157 3.452567 1.094426 2.152623 2.762914 4.677882 4.150404 5.897193 4.883876 6.120106 0.000000 5.130936 2.689420 5.353421 4.665192 3.975570 3.485796 3.452567 2.188157 2.152623 1.094426 4.677882 2.762914 5.897193 4.150405 6.120106 4.883877 2.487039 0.000000 2.925891 8.916315 3.428128 6.113103 3.886233 5.355393 3.458821 6.201794 4.701236 5.904891 2.177501 7.594840 1.093347 8.148877 2.195426 7.440560 4.881763 6.841974 0.000000 8.916314 2.925891 6.113103 3.428128 5.355393 3.886233 6.201794 3.458821 5.904891 4.701236 7.594840 2.177501 8.148877 1.093347 7.440559 2.195426 6.841974 4.881764 9.240304 0.000000 4.959630 8.613562 2.081179 4.716075 3.313313 4.524413 3.888084 5.800264 5.327657 6.108108 3.410479 6.974445 2.183894 7.096353 1.095842 6.044490 5.968483 7.189526 2.520557 8.126894 0.000000 8.613561 4.959631 4.716075 2.081179 4.524413 3.313313 5.800264 3.888084 6.108108 5.327657 6.974445 3.410479 7.096353 2.183894 6.044490 1.095842 7.189526 5.968483 8.126894 2.520558 6.460090 0.000000 0.8329766 0.2659153 0.2015678 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= 180 180 180 180 180 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 6786 NPrTT= 34282 LenC2= 6017 LenP2D= 20109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.93D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1489.33687276917 -1489.34329018385 -0.006417414686 -1489.47584409199 -0.132553908137 -1489.06366001140 0.412184080591 -1489.52106998921 -0.457409977806 -1489.56156369397 -0.040493704763 -1489.56249372572 -0.000930031756 -1489.56254658005 -0.000052854329 -1489.56255790954 -0.000011329485 -1489.56273360495 -0.000175695408 -1489.56273375619 -0.000000151245 -1489.56273387387 -0.000000117681 -1489.56273407512 -0.000000201248 -1489.56273408157 -0.000000006449 -1489.56273408295 -0.000000001386 -1489.56273408303 -0.000000000073 -1489.56273408305 -0.000000000020 -1489.56273408305 -0.000000000002 -1489.56273408 18 1.484932331634e+03 -5.878489066161e+03 1.719867348506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66975148e-05 -6.44740534e-01 4.57903067e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.025635182 -0.040006552 -0.000011362 -0.025633203 -0.040006736 0.000011354 -0.013294267 0.006709444 -0.000006364 0.013293724 0.006710266 0.000005500 -0.003258441 0.012098844 -0.000000604 0.003258137 0.012097800 -0.000000925 -0.002708599 -0.009397410 0.000000452 0.002711035 -0.009396415 -0.000000050 0.019521848 -0.000898302 -0.000009890 -0.019522699 -0.000900063 0.000008308 -0.016926213 0.019892532 0.000020893 0.016923615 0.019891912 -0.000018342 0.005756175 0.013488261 0.000002642 -0.005757167 0.013488103 -0.000004318 0.004583347 0.001537961 0.000009157 -0.004583120 0.001537420 -0.000003287 0.000353432 -0.000960033 -0.000002453 -0.000352967 -0.000959500 0.000002839 0.002595843 -0.000631864 -0.000008821 -0.002595149 -0.000631958 0.000007168 -0.000505356 -0.001832164 -0.000002143 0.000504843 -0.001831548 0.000000244 0.040006736 0.011073230 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1489.57301133629 -1489.57339423706 -0.000382900771 -1489.57331418701 0.000080050047 -1489.57346681758 -0.000152630567 -1489.57347077978 -0.000003962201 -1489.57347154702 -0.000000767241 -1489.57361430481 -0.000142757795 -1489.57361462903 -0.000000324214 -1489.57361435988 0.000000269151 -1489.57361469627 -0.000000336388 -1489.57361469987 -0.000000003599 -1489.57361470025 -0.000000000382 -1489.57361470029 -0.000000000043 -1489.57361470029 0.000000000002 -1489.57361470 14 1.484249376795e+03 -5.844099662278e+03 1.703075905027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 939524096 MDV= 781572954 LenX= 781572954 LenY= 781537169 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.726957 -100.726956 -14.013010 -14.013005 -9.995951 -9.995938 -9.969908 -9.969739 -9.957370 -9.957362 -9.955567 -9.955545 -9.941253 -9.941246 -9.935850 -9.935438 -9.206063 -9.206045 -7.031757 -7.031756 -7.018191 -7.018190 -7.017610 -7.017608 -0.897869 -0.879164 -0.823467 -0.818998 -0.786796 -0.733868 -0.731377 -0.708032 -0.695954 -0.618385 -0.609812 -0.588699 -0.548699 -0.525180 -0.495927 -0.487043 -0.459905 -0.454252 -0.448544 -0.417528 -0.407210 -0.401473 -0.392606 -0.387727 -0.382713 -0.379000 -0.352855 -0.343653 -0.336935 -0.320976 -0.319025 -0.291391 -0.290315 -0.272218 -0.267089 -0.243961 -0.227317 -0.224088 -0.205387 -0.106873 -0.102953 -0.063013 -0.039558 -0.034507 -0.033684 -0.002435 0.054780 0.095296 0.110209 0.115502 0.122105 0.129562 0.130685 0.143243 0.153473 0.159236 0.176510 0.187692 0.188765 0.204852 0.214963 0.221677 0.236271 0.247722 0.256967 0.261823 0.262013 0.281806 0.297390 0.304838 0.305537 0.312938 0.317746 0.323543 0.328572 0.329350 0.346969 0.349027 0.350026 0.355492 0.357487 0.361693 0.385982 0.395054 0.403856 0.409516 0.413156 0.413613 0.432956 0.434326 0.446298 0.465835 0.480665 0.509125 0.510745 0.530996 0.543473 0.546461 0.561961 0.589739 0.591853 0.603504 0.629156 0.630699 0.635237 0.658026 0.659786 0.677824 0.685144 0.689753 0.715652 0.734963 0.759218 0.773271 0.796824 0.804653 0.822593 0.834966 0.877421 0.904427 0.924918 0.932725 0.956611 0.980215 1.030200 1.030286 1.047577 1.099573 1.104308 1.126895 1.146132 1.160817 1.198058 1.224173 1.235651 1.312117 1.394375 1.418970 1.457116 1.496405 5.854306 5.859424 5.884924 5.893553 5.904004 5.924420 8.806055 8.879261 22.225582 22.447161 22.473060 22.508523 22.521275 22.583216 22.626217 22.635042 22.690873 22.709520 22.737950 22.758396 31.523227 31.541814 217.710500 217.794710 137.016761 137.016825 22.045139 22.045637 15.954611 15.956030 15.954162 15.952362 15.954683 15.955578 15.951717 15.954140 15.953345 15.954183 15.953265 15.954343 21.398075 21.398032 20.479022 20.479038 20.497358 20.497372 20.497523 20.497572 1.777907 1.832229 2.268358 2.422028 1.796752 2.114237 2.339130 1.720735 1.802224 1.626424 1.628803 1.669160 1.919694 1.598397 1.309711 1.563963 1.511374 1.383205 1.647584 1.279284 1.010760 1.545763 1.728946 1.855540 1.574783 1.147013 1.554209 1.639725 1.592486 1.747658 1.182176 2.386696 2.393657 1.715472 1.682326 1.480736 1.458372 1.891622 2.008776 1.554824 1.643695 1.601547 1.684551 2.739977 2.754725 1.683159 1.926428 1.322243 1.347287 1.346060 2.121896 1.513134 1.345061 1.466444 1.402393 1.449506 1.629745 1.242826 1.574500 1.106128 1.516003 1.500693 1.265796 1.780917 1.325788 1.613253 1.209668 1.300157 1.823610 2.121465 1.967862 1.462589 1.387422 1.664071 2.393919 1.923554 1.738593 1.437232 1.925618 1.368651 1.540754 1.770390 2.356969 1.514269 2.233108 2.850481 2.250464 1.507080 1.590760 1.628128 2.434856 2.899369 1.602687 2.815767 2.354895 3.159503 2.026336 1.594805 2.578585 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22401 0.97491 1.00957 1.09228 0.92494 1.79684 1.78839 1.80219 0.22759 0.22828 0.22768 0.84994 0.74182 0.91258 0.83946 0.68132 0.96533 0.74384 1.22401 0.97491 1.00957 1.09228 0.92494 1.79684 1.78839 1.80219 0.22759 0.22828 0.22768 0.84995 0.74181 0.91258 0.83947 0.68130 0.96533 1.15979 0.83022 0.89479 0.75260 0.99783 1.10045 0.81465 -0.04277 0.17274 0.26462 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0.49930 0.87884 0.95615 0.74554 0.13028 0.17375 0.21938 0.51058 0.23301 0.51058 0.23301 0.50884 0.23415 0.50884 0.23415 0.51473 0.23336 0.51473 0.23336 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl N N C C C C C C C C C C C C H H H H H H -0.030978 -0.030978 0.055070 0.055071 -0.139826 -0.139827 0.455345 0.455345 -0.384308 -0.384308 -0.188350 -0.188350 -0.168250 -0.168250 -0.364028 -0.364028 0.256408 0.256408 0.257007 0.257007 0.251911 0.251911 0.00000 1.00048687e-05 -4.34031423e-01 -5.16847503e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -1.1032 0.0000 1.1032 -89.4604 -106.3765 -108.0834 0.0003 0.0012 -0.0001 11.8464 -5.0697 -6.7766 0.0003 0.0012 -0.0001 -0.0056 62.6227 -0.0058 0.0021 86.9683 -0.0018 -0.0007 29.8782 -0.0020 0.0047 -4351.5810 -1599.5378 -116.4195 -0.0283 -0.0950 -0.0272 -0.0005 -0.1279 0.0001 -980.5024 -836.4986 -308.7257 0.0009 -0.0335 -0.0107 0 -1489.5736147 6.616E-9 0.001356 8.807472,-3.7692067,-5.0382653,0.0002461,0.0009106,-0.0000396 C01 [X(C12H6Cl2N2)] 0.00001 -0.4340314 -0.0000052 @ 0.001430159 -0.001855906 0.000000993 -0.001429965 -0.001855814 -0.000000850 0.000045654 -0.000674006 0.000001286 -0.000045739 -0.000673909 -0.000000953 -0.000002149 0.000912508 -0.000000712 0.000002120 0.000912290 0.000001146 0.001068157 -0.002381040 0.000001479 -0.001068000 -0.002380911 -0.000001588 -0.000832896 0.000176157 0.000001101 0.000832917 0.000176210 -0.000000686 -0.003506208 0.005367489 -0.000005527 0.003505815 0.005367464 0.000004641 0.001196734 -0.001863255 0.000001878 -0.001196602 -0.001863357 -0.000001043 -0.000019356 -0.000150257 -0.000002058 0.000019419 -0.000150200 0.000000252 -0.000124041 0.000214282 0.000001273 0.000124034 0.000214253 -0.000001440 -0.000436806 0.000039954 0.000001293 0.000436750 0.000039988 -0.000001131 -0.000148939 0.000214051 -0.000000304 0.000148938 0.000214007 0.000000949 243.04779999999988 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000219391 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl2N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04779999999988 0 1 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32562.inp" -scrdir="/scratch/" chk=000219391-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 000219391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.005368 0.001356 0.011317 0.003516 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.107874e-04 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1167.2007751111 188 432 188 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.677217 0.000000 4.655309 6.554109 0.000000 6.554108 4.655310 2.772415 0.000000 4.141886 5.332532 1.378265 2.444037 0.000000 5.332531 4.141886 2.444038 1.378266 1.469370 0.000000 2.820447 5.474597 2.483604 3.757508 1.448516 2.512364 0.000000 5.474596 2.820448 3.757507 2.483604 2.512363 1.448515 2.867742 0.000000 3.156851 4.535671 3.782888 4.259170 2.504252 2.881200 1.441552 2.457652 0.000000 4.535670 3.156851 4.259170 3.782889 2.881200 2.504252 2.457652 1.441552 1.381568 0.000000 1.814810 6.875921 2.840702 4.894228 2.450196 3.797612 1.431911 4.298883 2.529190 3.783142 0.000000 6.875921 1.814810 4.894228 2.840702 3.797612 2.450196 4.298884 1.431912 3.783142 2.529191 5.729257 0.000000 2.776123 7.866699 2.454618 5.058663 2.793861 4.263215 2.457334 5.126025 3.795260 4.914643 1.395471 6.509891 0.000000 7.866698 2.776124 5.058663 2.454618 4.263214 2.793860 5.126025 2.457333 4.914643 3.795260 6.509891 1.395470 7.056996 0.000000 4.096079 7.666174 1.348718 4.121094 2.333643 3.671915 2.792340 4.845921 4.232354 5.046744 2.416749 6.097393 1.426891 6.374631 0.000000 7.666174 4.096080 4.121095 1.348718 3.671915 2.333644 4.845923 2.792341 5.046746 4.232355 6.097394 2.416749 6.374632 1.426891 5.469737 0.000000 2.689418 5.130937 4.665192 5.353422 3.485797 3.975570 2.188157 3.452567 1.094427 2.152623 2.762914 4.677883 4.150405 5.897193 4.883876 6.120107 0.000000 5.130936 2.689419 5.353421 4.665192 3.975569 3.485796 3.452566 2.188157 2.152622 1.094426 4.677881 2.762914 5.897192 4.150405 6.120105 4.883877 2.487039 0.000000 2.925891 8.916315 3.428128 6.113103 3.886234 5.355393 3.458821 6.201794 4.701236 5.904890 2.177502 7.594840 1.093348 8.148877 2.195426 7.440560 4.881763 6.841974 0.000000 8.916314 2.925891 6.113102 3.428127 5.355392 3.886232 6.201794 3.458820 5.904890 4.701236 7.594839 2.177501 8.148877 1.093347 7.440559 2.195426 6.841974 4.881763 9.240304 0.000000 4.959630 8.613562 2.081180 4.716075 3.313314 4.524413 3.888084 5.800264 5.327657 6.108108 3.410479 6.974445 2.183894 7.096352 1.095842 6.044491 5.968483 7.189526 2.520558 8.126894 0.000000 8.613562 4.959631 4.716074 2.081179 4.524412 3.313313 5.800265 3.888084 6.108108 5.327657 6.974445 3.410479 7.096353 2.183893 6.044490 1.095841 7.189526 5.968483 8.126894 2.520557 6.460090 0.000000 C12H6Cl2N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04779999999988 AuxInfo=1/0/N:9,10,13,14,15,16,7,8,11,12,5,6,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.2/rA:22ClClN2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s7;s8s9;s1s7;s2s8;s11;s12;s3s13;s4s14;s9;s10;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8329766 0.2659153 0.2015678 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= 6786 NPrTT= 34282 LenC2= 6017 LenP2D= 20109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.93D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1489.36803326073 -1489.11868369543 0.249349565301 -1489.37995741055 -0.261273715127 -1489.49429014033 -0.114332729780 -1489.56935035419 -0.075060213858 -1489.57256286333 -0.003212509136 -1489.57335477293 -0.000791909603 -1489.57344722530 -0.000092452369 -1489.57347107189 -0.000023846594 -1489.57361418526 -0.000143113361 -1489.57361420914 -0.000000023889 -1489.57361454257 -0.000000333421 -1489.57361466836 -0.000000125797 -1489.57361469844 -0.000000030082 -1489.57361470021 -0.000000001767 -1489.57361470036 -0.000000000144 -1489.57361470039 -0.000000000033 -1489.57361470039 -0.000000000002 -1489.57361470 18 1.484249376486e+03 -5.844099685907e+03 1.703075919610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 939524096 MDV= 781572650 LenX= 781572650 LenY= 781536865 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206637. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.14D-14 1.45D-09 XBig12= 7.80D+02 2.00D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.14D-14 1.45D-09 XBig12= 1.63D+02 2.06D+00. 66 vectors produced by pass 2 Test12= 1.14D-14 1.45D-09 XBig12= 1.87D+00 1.93D-01. 66 vectors produced by pass 3 Test12= 1.14D-14 1.45D-09 XBig12= 2.36D-03 5.80D-03. 64 vectors produced by pass 4 Test12= 1.14D-14 1.45D-09 XBig12= 1.07D-06 1.29D-04. 19 vectors produced by pass 5 Test12= 1.14D-14 1.45D-09 XBig12= 8.96D-11 1.12D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.45D-09 XBig12= 1.72D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 349 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.851 0.000 185.493 0.012 0.000 58.964 535.100 0.000 437.295 0.025 0.001 88.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1180.900S 2017-11-28T02:37:18.000+01:00 -100.72696 -100.72696 -14.01301 -14.01300 -9.99595 -9.99594 -9.96991 -9.96974 -9.95737 -9.95736 -9.95557 -9.95554 -9.94125 -9.94125 -9.93585 -9.93544 -9.20606 -9.20604 -7.03176 -7.03176 -7.01819 -7.01819 -7.01761 -7.01761 -0.89787 -0.87916 -0.82347 -0.81900 -0.78680 -0.73387 -0.73138 -0.70803 -0.69595 -0.61838 -0.60981 -0.58870 -0.54870 -0.52518 -0.49593 -0.48704 -0.45990 -0.45425 -0.44854 -0.41753 -0.40721 -0.40147 -0.39261 -0.38773 -0.38271 -0.37900 -0.35285 -0.34365 -0.33694 -0.32098 -0.31902 -0.29139 -0.29031 -0.27222 -0.26709 -0.24396 -0.22732 -0.22409 -0.20539 -0.10687 -0.10295 -0.06301 -0.03956 -0.03451 -0.03368 -0.00243 0.05478 0.09530 0.11021 0.11550 0.12210 0.12956 0.13069 0.14324 0.15347 0.15924 0.17651 0.18769 0.18877 0.20485 0.21496 0.22168 0.23627 0.24772 0.25697 0.26182 0.26201 0.28181 0.29739 0.30484 0.30554 0.31294 0.31775 0.32354 0.32857 0.32935 0.34697 0.34903 0.35003 0.35549 0.35749 0.36169 0.38598 0.39505 0.40386 0.40952 0.41316 0.41361 0.43296 0.43433 0.44630 0.46583 0.48066 0.50913 0.51074 0.53100 0.54347 0.54646 0.56196 0.58974 0.59185 0.60350 0.62916 0.63070 0.63524 0.65803 0.65979 0.67782 0.68514 0.68975 0.71565 0.73496 0.75922 0.77327 0.79682 0.80465 0.82259 0.83497 0.87742 0.90443 0.92492 0.93272 0.95661 0.98022 1.03020 1.03029 1.04758 1.09957 1.10431 1.12690 1.14613 1.16082 1.19806 1.22417 1.23565 1.31212 1.39438 1.41897 1.45712 1.49641 5.85431 5.85942 5.88492 5.89355 5.90400 5.92442 8.80605 8.87926 22.22558 22.44716 22.47306 22.50852 22.52127 22.58322 22.62622 22.63504 22.69087 22.70952 22.73795 22.75840 31.52323 31.54181 217.71050 217.79471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl N N C C C C C C C C C C C C H H H H H H -0.030978 -0.030978 0.055071 0.055070 -0.139827 -0.139827 0.455345 0.455345 -0.384308 -0.384308 -0.188350 -0.188350 -0.168250 -0.168249 -0.364028 -0.364028 0.256407 0.256408 0.257007 0.257007 0.251911 0.251911 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N C C C C C C C C C C C C -0.030978 -0.030978 0.055071 0.055070 -0.139827 -0.139827 0.455345 0.455345 -0.127901 -0.127900 -0.188350 -0.188350 0.088757 0.088757 -0.112117 -0.112117 0.00000 -6.74532193e-07 -4.34031162e-01 -5.52400627e-06 2.66850594e+02 7.06327879e-06 1.85492510e+02 1.16334190e-02 2.47671967e-04 5.89640658e+01 -4.3347 -0.0030 -0.0018 -0.0017 0.3360 3.1101 55.0589 64.0326 133.1325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 55.0540 64.0182 133.1325 159.3695 189.3483 227.6019 239.4685 250.4074 266.1553 359.6736 375.2989 445.3625 452.9776 477.0402 486.5620 540.0579 544.6066 580.0893 593.9325 626.1933 660.2619 739.5881 757.9731 768.7361 824.5825 835.2050 848.9912 849.3537 853.0763 853.4206 952.3201 954.0409 987.9444 1034.0435 1056.4168 1075.1232 1120.4880 1179.4186 1211.1718 1211.7857 1223.5453 1290.8217 1329.6463 1331.8771 1361.1244 1371.4435 1397.5266 1422.5132 1455.9282 1480.5203 1495.6451 1562.3926 1584.2900 1609.0733 3134.7771 3135.2944 3148.0770 3169.6898 3175.8781 3176.0449 8.1206 6.7163 21.6148 5.9846 7.3299 11.6436 5.0764 4.2671 9.4046 11.2699 9.2123 3.8163 8.6267 3.4747 8.8210 5.7219 5.2372 8.1428 3.5129 7.6066 8.4073 3.3435 6.9281 8.8033 2.6681 1.3791 1.9149 7.1145 5.8606 1.5681 1.4301 1.4362 1.3102 2.5512 5.5835 2.2094 2.8610 1.5462 2.1302 2.0146 2.1931 4.5690 2.5006 9.1504 1.8213 2.8326 1.9182 4.2907 4.1950 3.7578 6.1490 7.8369 8.5370 7.0759 1.0901 1.0903 1.0867 1.0973 1.0960 1.0960 0.0145 0.0162 0.2257 0.0896 0.1548 0.3554 0.1715 0.1576 0.3925 0.8590 0.7645 0.4460 1.0429 0.4659 1.2304 0.9833 0.9152 1.6144 0.7301 1.7574 2.1594 1.0775 2.3452 3.0651 1.0689 0.5668 0.8132 3.0239 2.5129 0.6729 0.7641 0.7702 0.7535 1.6072 3.6714 1.5047 2.1163 1.2673 1.8411 1.7430 1.9344 4.4855 2.6047 9.5636 1.9880 3.1391 2.2073 5.1156 5.2392 4.8530 8.1043 11.2713 12.6248 10.7941 6.3117 6.3149 6.3451 6.4956 6.5132 6.5137 0.0000 0.0899 0.1991 11.0602 0.0000 2.1535 0.0000 3.2034 0.2234 1.0035 11.9415 0.0000 0.9092 2.0675 0.0033 5.6595 4.8271 9.7080 0.0000 0.0000 16.7191 7.0815 54.5473 43.7588 0.0000 27.5403 0.0001 7.4763 24.0366 91.5951 0.0111 0.0000 0.0000 1.0133 39.6141 0.9520 16.5895 5.8241 0.1723 21.5662 1.4269 10.8715 14.6889 2.8000 0.9445 9.1774 54.0458 18.0616 122.6935 16.8388 84.8473 49.1345 4.8534 18.0651 16.9005 20.8013 1.9983 4.5511 6.5271 1.9427 17 17 7 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