Gaussian 09 GINC-KIMIK2069 CBGUSER 000233992 EM64L-G09RevD.01 18-Dec-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 273.11679999999984 0 1 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-590.inp" -scrdir="/scratch/" chk=000233992.chk nprocshared=4 mem=3GB #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 000233992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 15 17 5 7 5 8 6 9 10 8 11 12 15 18 16 19 13 20 14 21 14 22 23 17 17 24 1.713 1.712 1.8035 1.7446 1.3058 1.4212 1.4588 1.4049 1.4082 1.4224 1.3912 1.4043 1.3964 1.0934 1.3957 1.094 1.3957 1.0888 1.3925 1.0897 1.4086 1.0899 1.0905 1.4012 1.398 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 3 3 4 5 5 9 3 3 8 4 4 7 6 6 15 6 6 16 7 7 13 8 8 14 11 11 14 12 12 13 1 1 9 10 10 17 2 2 15 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 17 17 17 7 8 4 6 6 9 10 10 8 11 11 7 12 12 15 18 18 16 19 19 13 20 20 14 21 21 14 22 22 13 23 23 9 17 17 17 24 24 15 16 16 90.0267 111.992 113.8613 118.6399 127.4889 120.3942 119.3838 120.2219 109.2425 129.2764 121.481 114.875 124.9952 120.1297 119.0574 121.1887 119.7509 120.3029 119.5827 120.1131 117.8423 121.2029 120.9549 118.0985 120.0297 121.8718 121.1477 119.6419 119.2104 121.3008 119.5847 119.1145 119.5206 119.8506 120.6288 119.4048 120.4575 120.1376 119.9056 119.7137 120.3806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 7 7 5 5 8 8 5 5 3 3 4 4 5 5 10 10 5 5 9 9 3 3 11 11 3 3 8 8 4 4 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 11 11 22 22 1 1 9 9 10 10 24 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 5 5 7 7 5 5 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 6 8 11 3 6 7 12 9 10 9 10 15 18 15 18 16 19 16 19 4 12 4 12 13 20 13 20 14 21 14 21 1 17 1 17 17 24 17 24 14 22 14 22 13 23 13 23 12 23 12 23 2 16 2 16 2 15 2 15 0.4966 179.4408 -0.3416 179.7834 -0.4864 -179.3185 0.2164 -179.668 36.9847 -143.0954 -144.2322 35.6877 -179.459 1.1771 0.6218 -178.7421 179.4331 -0.9831 -0.6469 178.9369 0.1578 -179.9516 -179.9556 -0.065 179.8855 -0.1243 0.0238 -179.9859 179.942 -0.0031 0.0631 -179.8819 179.9151 -0.17 -0.7117 179.2032 0.2087 -179.9326 -179.3728 0.4858 0.0168 179.9945 -179.9735 0.0041 -0.0236 -179.9986 179.9204 -0.0546 -0.017 179.9581 -179.9948 -0.0196 -0.2309 179.6495 179.8545 -0.2651 -179.8746 0.2447 0.2663 -179.6144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 8256 NPrTT= 40845 LenC2= 6877 LenP2D= 21919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00344 0.01465 0.01786 0.01799 0.01843 0.02007 0.02036 0.02054 0.02066 0.02075 0.02076 0.02088 0.02096 0.02106 0.02113 0.02123 0.02130 0.02143 0.02168 0.02397 0.03579 0.15075 0.15938 0.15985 0.16000 0.16001 0.16003 0.16008 0.16933 0.21944 0.22554 0.22849 0.23607 0.24212 0.24619 0.24869 0.24996 0.25003 0.25029 0.25878 0.26825 0.27787 0.31585 0.34342 0.34417 0.34452 0.34606 0.34760 0.34831 0.34851 0.34977 0.37532 0.38176 0.41334 0.41796 0.42124 0.42158 0.43440 0.44968 0.45307 0.45814 0.45874 0.46173 0.46901 0.50692 0.62347 RFO step: Lambda=-1.41749205D-07. 1 2 0.00110289 0.00000053 0.00000034 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3.42050 3.41374 3.53665 3.41577 2.49554 2.65162 2.77234 2.68163 2.69072 2.71412 2.66060 2.67645 2.65781 2.06871 2.65526 2.06593 2.67058 2.06721 2.65983 2.06690 2.68735 2.06955 2.06922 2.66831 2.66997 2.06671 1.51824 1.97160 1.99612 2.10765 2.17941 2.12671 2.07820 2.07827 1.92715 2.23526 2.12077 2.01167 2.18309 2.08843 2.09830 2.11125 2.07363 2.10159 2.07213 2.10946 2.05932 2.12003 2.10383 2.07561 2.08074 2.12683 2.11289 2.08167 2.08862 2.10934 2.08884 2.08500 2.06710 2.11480 2.10129 2.09674 2.10608 2.08036 2.11889 2.07411 2.09018 -0.00056 3.14142 0.00015 -3.14136 0.00082 -3.14119 -0.00070 3.14122 -0.00200 3.13962 3.14003 -0.00154 3.14137 -0.00070 -0.00025 3.14087 -3.14137 0.00014 0.00025 -3.14143 0.00026 3.14154 -3.14141 -0.00013 3.14155 0.00000 0.00005 -3.14151 3.14129 -0.00026 0.00004 -3.14151 3.14143 0.00002 0.00029 -3.14112 0.00000 3.14140 -3.14151 -0.00011 0.00012 3.14156 -3.14151 -0.00007 0.00012 -3.14155 -3.14152 0.00000 -0.00020 3.14146 3.14154 0.00002 0.00051 -3.14117 -3.14127 0.00023 3.14126 -0.00024 -0.00014 3.14154 0.00005 0.00007 -0.00007 0.00007 0.00012 0.00001 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00005 0.00004 0.00008 -0.00012 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00012 0.00013 0.00007 0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00004 0.00006 -0.00006 0.00000 -0.00006 0.00003 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00014 -0.00003 -0.00003 -0.00006 -0.00022 -0.00004 0.00020 0.00011 0.00199 0.00195 0.00181 0.00176 0.00002 0.00010 0.00006 0.00014 -0.00002 -0.00001 -0.00006 -0.00005 -0.00009 -0.00001 -0.00006 0.00002 0.00002 -0.00002 -0.00001 -0.00005 0.00009 0.00006 0.00000 -0.00003 -0.00002 -0.00001 -0.00010 -0.00010 0.00002 0.00006 0.00001 0.00005 -0.00002 -0.00001 0.00002 0.00003 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00003 -0.00007 -0.00003 0.00007 0.00003 0.00002 -0.00001 0.00002 0.00009 -0.00038 0.00017 0.00023 0.00011 0.00004 0.00011 -0.00002 -0.00005 0.00000 -0.00004 -0.00006 0.00002 0.00003 -0.00004 -0.00004 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00007 -0.00014 0.00009 0.00040 -0.00049 0.00013 -0.00001 -0.00012 -0.00009 0.00015 -0.00005 0.00007 -0.00009 0.00002 0.00018 -0.00004 -0.00014 -0.00005 0.00014 -0.00009 0.00005 -0.00003 -0.00002 0.00006 -0.00011 0.00005 0.00001 -0.00009 0.00008 -0.00009 0.00004 0.00005 0.00009 0.00000 -0.00009 0.00014 0.00002 -0.00016 -0.00003 0.00008 -0.00005 0.00019 -0.00026 0.00019 0.00000 -0.00053 -0.00007 0.00071 0.00022 -0.00029 -0.00021 -0.00079 -0.00071 0.00010 0.00031 0.00002 0.00022 -0.00005 -0.00002 0.00003 0.00006 -0.00054 -0.00009 -0.00037 0.00009 0.00017 0.00012 -0.00004 -0.00009 0.00047 0.00031 -0.00004 -0.00019 0.00002 -0.00007 -0.00018 -0.00027 -0.00003 0.00012 -0.00006 0.00009 -0.00006 0.00001 -0.00002 0.00006 -0.00006 -0.00008 0.00010 0.00008 0.00012 0.00013 0.00004 0.00006 -0.00006 -0.00002 0.00003 0.00007 0.00001 -0.00002 -0.00013 -0.00017 0.00013 0.00022 -0.00031 0.00026 0.00021 0.00009 0.00003 0.00010 -0.00002 -0.00004 0.00001 -0.00004 -0.00007 0.00002 0.00004 -0.00004 -0.00003 0.00003 0.00003 0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00004 0.00003 0.00001 -0.00018 0.00015 0.00034 -0.00049 0.00007 0.00002 -0.00009 -0.00008 0.00013 -0.00005 0.00009 -0.00011 0.00002 0.00015 -0.00006 -0.00009 -0.00006 0.00017 -0.00011 0.00004 -0.00002 -0.00002 0.00006 -0.00011 0.00005 0.00002 -0.00010 0.00008 -0.00009 0.00003 0.00006 0.00008 0.00001 -0.00009 0.00012 0.00003 -0.00015 -0.00003 0.00006 -0.00003 0.00033 -0.00028 0.00017 -0.00005 -0.00075 -0.00011 0.00090 0.00034 0.00170 0.00174 0.00102 0.00106 0.00011 0.00041 0.00008 0.00037 -0.00007 -0.00003 -0.00003 0.00000 -0.00063 -0.00009 -0.00042 0.00011 0.00019 0.00011 -0.00005 -0.00014 0.00056 0.00037 -0.00004 -0.00022 0.00000 -0.00008 -0.00029 -0.00037 -0.00001 0.00018 -0.00005 0.00014 -0.00008 0.00000 0.00000 0.00009 -0.00010 -0.00009 0.00009 0.00010 0.00016 0.00015 0.00007 0.00007 -0.00012 -0.00005 -0.00003 0.00004 0.00008 0.00001 -0.00011 -0.00018 3.42063 3.41396 3.53634 3.41602 2.49575 2.65171 2.77237 2.68173 2.69070 2.71408 2.66061 2.67640 2.65774 2.06874 2.65530 2.06589 2.67056 2.06723 2.65986 2.06693 2.68739 2.06956 2.06920 2.66834 2.66993 2.06674 1.51824 1.97142 1.99628 2.10798 2.17893 2.12678 2.07822 2.07818 1.92707 2.23539 2.12072 2.01176 2.18297 2.08845 2.09845 2.11119 2.07354 2.10153 2.07230 2.10936 2.05936 2.12001 2.10381 2.07568 2.08063 2.12688 2.11291 2.08157 2.08870 2.10925 2.08887 2.08506 2.06719 2.11480 2.10120 2.09686 2.10612 2.08021 2.11886 2.07418 2.09015 -0.00023 3.14114 0.00032 -3.14142 0.00006 -3.14130 0.00020 3.14156 -0.00030 3.14136 3.14105 -0.00048 3.14148 -0.00029 -0.00018 3.14124 -3.14144 0.00011 0.00022 -3.14142 -0.00037 3.14145 3.14135 -0.00002 -3.14144 0.00010 -0.00001 3.14154 -3.14134 0.00012 0.00001 3.14146 3.14143 -0.00007 0.00001 -3.14148 -0.00002 3.14158 -3.14156 0.00003 0.00004 3.14157 -3.14151 0.00002 0.00002 3.14154 -3.14143 0.00010 -0.00004 -3.14157 -3.14157 0.00009 0.00039 -3.14122 -3.14130 0.00027 3.14134 -0.00023 -0.00025 3.14136 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000023 0.004271 0.001103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.814459e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 15 17 5 7 5 8 6 9 10 8 11 12 15 18 16 19 13 20 14 21 14 22 23 17 17 24 1.81 1.8065 1.8715 1.8075 1.3206 1.4032 1.4671 1.4191 1.4239 1.4363 1.4079 1.4163 1.4065 1.0947 1.4051 1.0932 1.4132 1.0939 1.4075 1.0938 1.4221 1.0952 1.095 1.412 1.4129 1.0937 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 5 5 3 3 4 5 5 9 3 3 8 4 4 7 6 6 15 6 6 16 7 7 13 8 8 14 11 11 14 12 12 13 1 1 9 10 10 17 2 2 15 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 17 17 17 7 8 4 6 6 9 10 10 8 11 11 7 12 12 15 18 18 16 19 19 13 20 20 14 21 21 14 22 22 13 23 23 9 17 17 17 24 24 15 16 16 86.9886 112.9641 114.3694 120.7593 124.8712 121.8515 119.0722 119.0763 110.4176 128.0711 121.5112 115.2602 125.0816 119.6582 120.224 120.9658 118.8102 120.4122 118.7243 120.8634 117.9903 121.469 120.5407 118.9239 119.2178 121.8583 121.0599 119.2709 119.6692 120.8565 119.6817 119.4618 118.4362 121.1689 120.3948 120.1343 120.6697 119.196 121.4037 118.8379 119.7584 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 7 7 5 5 8 8 5 5 3 3 4 4 5 5 10 10 5 5 9 9 3 3 11 11 3 3 8 8 4 4 7 7 6 6 18 18 6 6 19 19 7 7 20 20 8 8 21 21 11 11 22 22 1 1 9 9 10 10 24 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 5 5 7 7 5 5 8 8 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 4 6 8 11 3 6 7 12 9 10 9 10 15 18 15 18 16 19 16 19 4 12 4 12 13 20 13 20 14 21 14 21 1 17 1 17 17 24 17 24 14 22 14 22 13 23 13 23 12 23 12 23 2 16 2 16 2 15 2 -0.0321 179.9903 0.0085 -179.9869 0.0467 -179.9769 -0.0403 179.9786 -0.1148 179.8868 179.9102 -0.0882 179.987 -0.0399 -0.0146 179.9585 -179.9873 0.0079 0.0142 -179.9905 0.0147 179.9969 180.0105 -0.0073 -180.0023 -0.0002 0.0026 180.0048 -180.0171 -0.0146 0.0025 180.005 179.9904 0.001 0.0168 -179.9727 -0.0001 179.9889 -179.9953 -0.0063 0.0066 179.9983 -179.9955 -0.0038 0.0066 180.0025 -179.9959 -0.0001 -0.0115 -180.0073 -180.0031 0.001 0.0294 -179.9759 -179.9815 0.0132 179.9812 -0.0136 -0.008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.107306 0.000000 5.566031 7.014679 0.000000 6.325604 6.832761 2.619775 0.000000 5.174148 5.963295 1.803497 1.305849 0.000000 3.991668 4.504588 2.811218 2.480384 1.458845 0.000000 7.158515 8.394666 1.744640 2.396649 2.509842 3.926588 0.000000 7.348812 8.151548 2.588971 1.421236 2.261670 3.682115 1.422422 0.000000 2.690940 4.001243 3.180429 3.656150 2.485137 1.404905 4.631387 4.689941 0.000000 4.504853 3.987577 4.025208 3.030532 2.475288 1.408161 4.916220 4.383668 2.438907 0.000000 8.329728 9.734662 2.837695 3.697931 3.897963 5.298453 1.391248 2.454736 5.910197 6.294978 0.000000 8.678592 9.335721 3.936022 2.506274 3.598647 4.955252 2.449663 1.404340 6.023718 5.471190 2.854014 0.000000 9.502091 10.723565 4.072817 4.201779 4.767993 6.223377 2.386933 2.786002 6.990647 7.069152 1.395734 2.441616 0.000000 9.652870 10.544894 4.499393 3.740626 4.648469 6.080205 2.774207 2.398634 7.036257 6.720278 2.442561 1.392534 1.408608 0.000000 1.712956 2.699249 4.529579 4.844971 3.755551 2.414361 6.007877 5.994942 1.396352 2.791927 7.293385 7.295139 8.371362 8.370014 0.000000 4.001470 2.694054 5.162554 4.402492 3.758996 2.431937 6.234942 5.765797 2.819608 1.395720 7.611863 6.853171 8.440871 8.111636 2.428796 0.000000 2.699392 1.711967 5.361638 5.146646 4.251349 2.792639 6.691488 6.446549 2.430352 2.412165 8.040690 7.652719 9.012995 8.842606 1.401155 1.398024 0.000000 2.835147 4.858049 2.844256 3.924654 2.728492 2.181779 4.372124 4.694735 1.093370 3.437000 5.519814 6.047603 6.683886 6.903642 2.158813 3.912827 3.417699 0.000000 5.598787 4.856467 4.324813 2.786231 2.683240 2.168158 4.863763 4.101177 3.426321 1.094028 6.200837 4.994077 6.797744 6.286343 3.885866 2.162661 3.406786 4.338161 0.000000 8.455864 10.102489 3.088359 4.562345 4.514454 5.810504 2.165740 3.446432 6.226430 6.904810 1.088756 3.942760 2.167194 3.432492 7.586404 8.154390 8.446970 5.699962 6.924520 0.000000 9.037099 9.397473 4.749518 2.773557 4.037758 5.233019 3.437981 2.165905 6.399386 5.513230 3.943618 1.089657 3.438155 2.174609 7.572575 6.848627 7.768115 6.562187 4.895317 5.032372 0.000000 10.438718 11.764002 4.981024 5.291638 5.824200 7.273259 3.379551 3.875707 7.985319 8.141987 2.154244 3.417810 1.089927 2.161159 9.372502 9.509371 10.056284 7.611789 7.870573 2.494841 4.326735 0.000000 10.679824 11.478446 5.588959 4.646074 5.653274 7.058810 3.864464 3.391775 8.056449 7.607309 3.419426 2.151259 2.160619 1.090534 9.371597 8.993910 9.788574 7.949515 7.086937 4.319350 2.506408 2.471120 0.000000 4.862521 2.846969 6.112897 5.101225 4.638160 3.424366 7.067618 6.475127 3.911422 2.164498 8.437678 7.445881 9.179877 8.744153 3.418110 1.091834 2.163175 5.004595 2.498070 9.031933 7.317495 10.252814 9.562604 0.000000 1.1302033 0.1453697 0.1317516 -9.98139 -9.98080 -9.95218 -9.94940 -9.94671 -9.93743 -9.93456 -9.92982 -9.92572 -9.91995 -9.91879 -9.91654 -9.20419 -9.20351 -7.72938 -7.02967 -7.02905 -7.01616 -7.01538 -7.01513 -7.01448 -5.75097 -5.74626 -5.74061 -0.91093 -0.87000 -0.81581 -0.80212 -0.78912 -0.75410 -0.71632 -0.69688 -0.68577 -0.66685 -0.60061 -0.58246 -0.56251 -0.55201 -0.52573 -0.48421 -0.47031 -0.45167 -0.44777 -0.44230 -0.42436 -0.41155 -0.40654 -0.39929 -0.39621 -0.38958 -0.36376 -0.35745 -0.34961 -0.34041 -0.32945 -0.32189 -0.31201 -0.30478 -0.29751 -0.28402 -0.27428 -0.25236 -0.23964 -0.23622 -0.22230 -0.21779 -0.09437 -0.06415 -0.04814 -0.04317 -0.01611 -0.00913 -0.00360 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -100.72295 -100.72226 -88.12528 -14.01759 -9.98173 -9.98139 -9.98080 -9.95218 -9.94940 -9.94671 -9.93743 -9.93456 -9.92982 -9.92572 -9.91995 -9.91879 -9.91654 -9.20419 -9.20351 -7.72938 -7.02967 -7.02905 -7.01616 -7.01538 -7.01513 -7.01448 -5.75097 -5.74626 -5.74061 -0.91093 -0.87000 -0.81581 -0.80212 -0.78912 -0.75410 -0.71632 -0.69688 -0.68577 -0.66685 -0.60061 -0.58246 -0.56251 -0.55201 -0.52573 -0.48421 -0.47031 -0.45167 -0.44777 -0.44230 -0.42436 -0.41155 -0.40654 -0.39929 -0.39621 -0.38958 -0.36376 -0.35745 -0.34961 -0.34041 -0.32945 -0.32189 -0.31201 -0.30478 -0.29751 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-0.07289 0.00440 -0.21297 0.14847 -0.04548 -0.02064 0.02852 0.01519 -0.13936 0.01122 -0.10842 0.00010 -0.00104 0.01424 -0.00952 0.07886 0.06168 0.01173 0.00269 -0.04537 0.02871 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 S 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74382 1.22403 0.97454 1.00951 1.09150 0.91891 1.79720 1.79057 1.80111 0.22711 0.22781 0.22748 0.86042 0.77447 0.90250 0.79438 0.66979 0.92550 0.74382 1.22404 0.97451 1.00961 1.09138 0.91794 1.78289 1.80376 1.80222 0.22827 0.22672 0.22740 0.67843 0.94263 0.91654 0.50659 0.92687 0.94739 0.74104 1.22733 0.97813 1.00627 1.08443 0.86129 1.79178 1.79948 1.80578 0.21112 0.20985 0.20938 0.62421 0.72338 0.79763 0.28938 0.55976 0.80222 1.15974 0.83029 0.88419 0.75733 0.92888 1.09753 0.90135 -0.04864 0.24088 0.26291 1.17443 0.81378 0.76203 0.64238 0.94271 0.82303 0.81221 -0.06838 0.20229 0.25534 1.17429 0.81385 0.75523 0.41203 0.89962 0.92338 0.80986 -0.21336 -0.25157 0.14834 1.17430 0.81385 0.74682 0.63202 0.90071 0.90166 0.83947 0.00834 0.08158 0.25357 1.17437 0.81393 0.76894 0.32128 0.87344 0.88944 0.83251 -0.05471 -0.07717 0.16959 1.17433 0.81394 0.74937 0.54714 0.90623 0.93499 0.79248 0.01382 0.18489 0.21108 1.17437 0.81398 0.75481 0.55393 0.93017 0.92169 0.76969 0.11940 0.15128 0.21312 1.17433 0.81409 0.75031 0.53069 0.90460 0.93413 0.80015 -0.02396 0.17127 0.21410 1.17435 0.81405 0.75434 0.54116 0.91732 0.93134 0.78071 0.02146 0.19521 0.22211 1.17439 0.81414 0.75681 0.51913 0.93853 0.90171 0.77643 0.12525 0.01935 0.21071 1.17438 0.81415 0.75611 0.50779 0.93769 0.90344 0.78128 0.09083 0.02558 0.22030 1.17431 0.81388 0.74480 0.62935 0.91822 0.84545 0.85180 -0.00298 -0.07971 0.21806 1.17436 0.81404 0.75322 0.50816 0.92597 0.91905 0.78409 -0.01000 0.11339 0.21322 1.17433 0.81391 0.74838 0.61730 0.81001 0.94379 0.85769 -0.04149 0.00024 0.22057 0.50943 0.21679 0.51101 0.21652 0.51621 0.23207 0.51382 0.22095 0.51738 0.24666 0.51735 0.24609 0.51184 0.22594 2.5606 -0.2018 0.6627 2.6526 -110.8411 -111.6641 -121.8286 5.6128 -1.1550 -0.5029 3.9368 3.1138 -7.0506 5.6128 -1.1550 -0.5029 309.6051 -65.4399 1.7439 64.2727 -31.1289 4.3962 50.8904 -19.2456 5.6704 14.8736 -8383.7524 -1084.2700 -256.2888 121.8971 -104.9847 92.6411 12.7243 -74.7009 14.7170 -1545.6221 -1563.0167 -232.4133 47.1653 -32.8498 17.4548 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290122 0.000000 5.599643 7.279919 0.000000 6.517197 6.923409 2.699275 0.000000 5.288820 6.107880 1.871516 1.320585 0.000000 4.103233 4.641448 2.909164 2.472150 1.467058 0.000000 7.305246 8.599166 1.807546 2.398273 2.532660 3.972871 0.000000 7.532738 8.258634 2.672337 1.403177 2.271293 3.681692 1.436251 0.000000 2.771073 4.121126 3.198550 3.750368 2.522545 1.419057 4.714216 4.781946 0.000000 4.628960 4.094465 4.224682 2.918400 2.491926 1.423868 4.974613 4.310549 2.450508 0.000000 8.495827 9.975583 2.896213 3.711527 3.937952 5.366759 1.407928 2.481709 6.015659 6.380317 0.000000 8.907786 9.407417 4.026677 2.501854 3.620292 4.953915 2.466148 1.416314 6.142769 5.347493 2.873115 0.000000 9.718823 10.924735 4.157266 4.220374 4.817059 6.284020 2.418068 2.821956 7.124717 7.097086 1.413212 2.461030 0.000000 9.899247 10.671821 4.600016 3.754452 4.692337 6.113840 2.807798 2.432152 7.177976 6.661188 2.468451 1.407522 1.422086 0.000000 1.810049 2.813423 4.600322 4.920784 3.804693 2.449726 6.107425 6.074496 1.406451 2.819151 7.420353 7.389242 8.510134 8.496354 0.000000 4.123780 2.778808 5.363223 4.323021 3.785652 2.455049 6.310174 5.712147 2.824923 1.405101 7.717985 6.744593 8.486831 8.065568 2.443451 0.000000 2.813473 1.806475 5.520509 5.156473 4.301947 2.835204 6.794741 6.469720 2.445701 2.442103 8.175197 7.653401 9.118991 8.891612 1.412010 1.412889 0.000000 2.866553 4.972233 2.733279 4.092665 2.773606 2.193336 4.462954 4.859479 1.094716 3.452210 5.629357 6.271120 6.866630 7.136401 2.158811 3.919431 3.428429 0.000000 5.721933 4.957203 4.548624 2.571903 2.681721 2.172279 4.896842 3.951486 3.434977 1.093241 6.260482 4.757614 6.771627 6.136684 3.912285 2.178420 3.438616 4.350950 0.000000 8.600709 10.404194 3.132157 4.585890 4.564646 5.905049 2.187912 3.479347 6.329815 7.055069 1.093918 3.966994 2.182880 3.460089 7.728728 8.331290 8.630352 5.765662 7.066486 0.000000 9.277720 9.395226 4.838945 2.763473 4.048701 5.202076 3.454310 2.171310 6.513377 5.302015 3.966741 1.093759 3.462439 2.191477 7.646781 6.648517 7.711226 6.807866 4.526501 5.060649 0.000000 10.655754 11.982553 5.058567 5.315368 5.877003 7.341589 3.412171 3.917036 8.122481 8.186584 2.170252 3.446752 1.095157 2.182546 9.518802 9.573033 10.176079 7.790781 7.865975 2.504588 4.362793 0.000000 10.945506 11.575913 5.694050 4.660679 5.697664 7.085368 3.902642 3.426681 8.205828 7.515570 3.452202 2.169442 2.180157 1.094986 9.498441 8.910351 9.816923 8.207548 6.889459 4.353848 2.527145 2.502741 0.000000 4.981292 2.886775 6.348741 4.988127 4.667034 3.450430 7.145244 6.390982 3.918496 2.176717 8.548308 7.278244 9.206382 8.648855 3.429636 1.093657 2.167914 5.012900 2.523788 9.231278 7.027169 10.300645 9.413182 0.000000 1.0615299 0.1424599 0.1256037 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= 194 194 194 194 194 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 8256 NPrTT= 40845 LenC2= 6838 LenP2D= 21723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 193 194 194 194 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1871.19087171616 -1871.11809196553 0.072779750622 -1871.38052676362 -0.262434798087 -1871.42084785625 -0.040321092633 -1871.50765557925 -0.086807722997 -1871.51118142795 -0.003525848700 -1871.51199989029 -0.000818462342 -1871.51205919803 -0.000059307736 -1871.51207334196 -0.000014143927 -1871.51223864741 -0.000165305454 -1871.51223792608 0.000000721329 -1871.51223877695 -0.000000850866 -1871.51223902800 -0.000000251056 -1871.51223909124 -0.000000063240 -1871.51223909340 -0.000000002156 -1871.51223909369 -0.000000000289 -1871.51223909367 0.000000000015 -1871.51223909369 -0.000000000014 -1871.51223909 18 1.866095680919e+03 -7.177040290794e+03 2.059918199835e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 402653184 MDV= 166264583 LenX= 166264583 LenY= 166220878 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00739840e+00 -7.93905533e-02 2.60720268e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.024731980 0.039972460 -0.012491760 -0.047871129 -0.007911167 0.002157401 -0.017448338 0.039062284 0.013803823 0.016715723 -0.015623684 -0.003813302 -0.003031789 0.000531662 -0.000908478 0.008073621 -0.002093594 -0.001197335 0.002959123 -0.010135060 -0.004616471 -0.014551298 -0.012956247 -0.003549551 0.001127935 0.003031672 0.001014217 0.004596543 -0.010382042 0.000863892 0.002793602 0.011165962 0.003878411 -0.003749570 -0.006628637 -0.002225251 0.010347654 0.002721317 0.000758314 0.010756526 -0.005711499 -0.002367128 0.019842977 -0.019494786 0.006494694 0.002203095 -0.007382153 0.001637771 0.026619020 -0.000314708 0.000161030 0.000313838 0.000351157 -0.000211632 0.000822960 0.001005818 -0.000037164 0.000985470 0.003389861 0.001165466 -0.000981346 -0.002221411 -0.000805123 0.003035259 0.001903957 0.000616649 0.002615776 -0.001722508 -0.000694234 -0.001443671 -0.000558653 0.000365761 0.047871129 0.011870407 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1871.53007917819 -1871.53011053028 -0.000031352090 -1871.53011038405 0.000000146227 -1871.53011070604 -0.000000321991 -1871.53011082361 -0.000000117570 -1871.53011083007 -0.000000006455 -1871.53011083029 -0.000000000223 -1871.53011083033 -0.000000000043 -1871.53011083030 0.000000000029 -1871.53011083 9 1.865117349469e+03 -7.124438213956e+03 2.034203384772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953162. IVT= 150886 IEndB= 150886 NGot= 402653184 MDV= 166264583 LenX= 166264583 LenY= 166220878 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 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 V V V V V V V V V V V V -100.721459 -100.720090 -88.129996 -14.024512 -9.992757 -9.992427 -9.990790 -9.958980 -9.958300 -9.955451 -9.944858 -9.941436 -9.934838 -9.931413 -9.926334 -9.924836 -9.923135 -9.200369 -9.199007 -7.731292 -7.026467 -7.025184 -7.012423 -7.011640 -7.010932 -7.010325 -5.753048 -5.749105 -5.742442 -0.906571 -0.846562 -0.795845 -0.791645 -0.781636 -0.744409 -0.715690 -0.698352 -0.684520 -0.667167 -0.602647 -0.580849 -0.561918 -0.553935 -0.524639 -0.482030 -0.466580 -0.452866 -0.445029 -0.433014 -0.422924 -0.407673 -0.405008 -0.399506 -0.392686 -0.380626 -0.368767 -0.356074 -0.346561 -0.338320 -0.334912 -0.315161 -0.311076 -0.300659 -0.293145 -0.282678 -0.274073 -0.256934 -0.244767 -0.243316 -0.224388 -0.216959 -0.108306 -0.068370 -0.054981 -0.053164 -0.044454 -0.030675 -0.007435 0.004957 0.025821 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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 S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 0.74384 1.22400 0.97488 1.00980 1.09334 0.92324 1.79624 1.78853 1.80252 0.22759 0.22836 0.22771 0.84297 0.74336 0.91636 0.81532 0.68000 0.96964 0.74384 1.22400 0.97485 1.00988 1.09358 0.92158 1.78175 1.80322 1.80231 0.22885 0.22700 0.22771 0.65715 0.93274 0.91380 0.55250 0.93524 0.96534 0.74108 1.22728 0.97882 1.00597 1.08853 0.86558 1.79080 1.79674 1.80728 0.21149 0.21061 0.20952 0.60758 0.68361 0.81119 0.33070 0.52357 0.87065 1.15973 0.83028 0.88372 0.75586 0.93870 1.11401 0.87722 -0.04647 0.23425 0.28268 1.17454 0.81379 0.75860 0.68017 0.92831 0.80343 0.79653 -0.06318 0.21301 0.26738 1.17433 0.81385 0.75455 0.44359 0.89314 0.92647 0.79424 -0.21092 -0.36692 0.20689 1.17441 0.81384 0.74508 0.66261 0.88103 0.88842 0.81852 0.02840 0.04304 0.28075 1.17438 0.81396 0.76940 0.32405 0.87266 0.89749 0.82043 -0.05657 -0.14928 0.20727 1.17434 0.81395 0.74980 0.55836 0.89973 0.94969 0.77408 0.01585 0.16878 0.22627 1.17438 0.81399 0.75534 0.56103 0.92939 0.93521 0.74643 0.11442 0.15356 0.21791 1.17436 0.81411 0.75087 0.54731 0.89570 0.94942 0.77466 -0.01732 0.15996 0.22664 1.17438 0.81407 0.75405 0.55006 0.91032 0.94694 0.75687 0.01667 0.18928 0.23172 1.17443 0.81416 0.75692 0.53121 0.93321 0.91175 0.75331 0.12890 -0.01294 0.24417 1.17441 0.81417 0.75608 0.51975 0.93081 0.91660 0.75821 0.08167 0.01054 0.24885 1.17444 0.81391 0.73899 0.68873 0.88996 0.81868 0.84176 -0.02005 -0.11180 0.24474 1.17438 0.81405 0.75331 0.52782 0.91751 0.93195 0.76754 -0.03659 0.11090 0.23002 1.17446 0.81394 0.74397 0.66650 0.77486 0.93313 0.83591 -0.02291 -0.04932 0.24418 0.50926 0.22757 0.50944 0.20504 0.51361 0.23740 0.51213 0.22697 0.51470 0.25168 0.51482 0.25049 0.51020 0.22722 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl S N C C C C C C C C C C C C C H H H H H H H -0.007701 0.004641 0.238980 -0.029979 -0.372564 0.570763 -0.336098 0.326209 -0.330848 -0.401665 -0.275712 -0.344358 -0.235100 -0.211083 -0.079354 -0.190882 -0.114714 0.263165 0.285516 0.248997 0.260901 0.233616 0.234682 0.262585 0.00000 1.30789138e+00 -2.16557506e-01 -1.16891680e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3243 -0.5504 -0.0297 3.3697 -113.5156 -110.2294 -123.8860 5.7860 0.0877 0.1950 2.3614 5.6476 -8.0090 5.7860 0.0877 0.1950 347.3301 -76.6430 -6.7999 72.2442 -35.8991 -3.4989 51.2890 -21.9461 -2.4092 0.4654 -8747.5390 -1239.8692 -139.4213 116.3173 29.2418 80.9600 -9.4571 30.2240 -12.1560 -1604.6949 -1628.6027 -260.1103 -0.7663 9.8457 10.4512 0 -1871.5301108 8.423E-9 4.943E-5 1.7556636,4.1988592,-5.9545227,4.301738,0.0651868,0.1450063 C01 [X(C13H7Cl2N1S1)] 1.3078914 -0.2165575 -0.0116892 @ -0.000031391 0.000034606 0.000002880 -0.000070440 -0.000005686 0.000001408 -0.000086744 -0.000040549 0.000014278 0.000020328 -0.000187920 0.000068440 -0.000002595 0.000278564 -0.000037694 0.000046651 -0.000075682 -0.000008373 0.000064245 -0.000025347 0.000019918 0.000005591 0.000046644 -0.000057981 -0.000066924 -0.000030853 0.000012659 0.000037068 -0.000004545 0.000001433 0.000014667 -0.000023656 0.000008263 -0.000014259 0.000019165 -0.000011116 -0.000013500 0.000006386 -0.000008762 0.000023976 -0.000023350 0.000010104 0.000053745 0.000011401 0.000001629 0.000008704 0.000036041 -0.000007245 0.000063090 -0.000037080 -0.000007434 -0.000000733 0.000008917 -0.000011229 -0.000018540 -0.000001284 -0.000000738 0.000001141 0.000008412 -0.000000846 -0.000011819 -0.000007245 0.000001476 -0.000001699 0.000013511 0.000000526 -0.000006694 0.000002205 0.000003118 -0.000013868 -0.000002654 0.000005286 273.11679999999984 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000233992 EM64L-G09RevD.01 18-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H7Cl2NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 273.11679999999984 0 1 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1109.inp" -scrdir="/scratch/" chk=000233992-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000233992 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000285 0.000050 0.005130 0.001821 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.181314e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.5873448457 208 472 208 71 71 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.290123 0.000000 5.599643 7.279920 0.000000 6.517197 6.923409 2.699275 0.000000 5.288820 6.107881 1.871516 1.320584 0.000000 4.103234 4.641448 2.909165 2.472149 1.467057 0.000000 7.305245 8.599167 1.807546 2.398273 2.532660 3.972871 0.000000 7.532737 8.258634 2.672337 1.403177 2.271293 3.681691 1.436251 0.000000 2.771073 4.121126 3.198551 3.750368 2.522545 1.419057 4.714216 4.781946 0.000000 4.628960 4.094465 4.224682 2.918400 2.491926 1.423867 4.974613 4.310549 2.450508 0.000000 8.495827 9.975583 2.896212 3.711527 3.937952 5.366759 1.407928 2.481710 6.015659 6.380317 0.000000 8.907786 9.407418 4.026677 2.501855 3.620293 4.953915 2.466149 1.416315 6.142770 5.347494 2.873115 0.000000 9.718823 10.924736 4.157266 4.220375 4.817060 6.284021 2.418068 2.821957 7.124717 7.097086 1.413212 2.461030 0.000000 9.899246 10.671822 4.600015 3.754452 4.692337 6.113840 2.807798 2.432152 7.177977 6.661188 2.468452 1.407522 1.422087 0.000000 1.810049 2.813422 4.600323 4.920783 3.804693 2.449727 6.107425 6.074496 1.406451 2.819151 7.420353 7.389242 8.510135 8.496354 0.000000 4.123779 2.778808 5.363223 4.323021 3.785652 2.455049 6.310174 5.712147 2.824923 1.405101 7.717985 6.744594 8.486831 8.065568 2.443450 0.000000 2.813474 1.806476 5.520509 5.156473 4.301947 2.835204 6.794741 6.469719 2.445701 2.442102 8.175197 7.653401 9.118992 8.891612 1.412010 1.412888 0.000000 2.866553 4.972233 2.733280 4.092665 2.773606 2.193336 4.462955 4.859479 1.094716 3.452210 5.629357 6.271121 6.866630 7.136401 2.158811 3.919431 3.428430 0.000000 5.721933 4.957204 4.548624 2.571903 2.681721 2.172278 4.896842 3.951485 3.434977 1.093241 6.260482 4.757614 6.771627 6.136684 3.912285 2.178421 3.438615 4.350950 0.000000 8.600708 10.404194 3.132156 4.585890 4.564645 5.905048 2.187911 3.479348 6.329815 7.055069 1.093918 3.966994 2.182880 3.460089 7.728728 8.331289 8.630351 5.765662 7.066485 0.000000 9.277720 9.395226 4.838944 2.763473 4.048701 5.202075 3.454310 2.171310 6.513378 5.302015 3.966741 1.093758 3.462440 2.191477 7.646781 6.648517 7.711226 6.807866 4.526500 5.060649 0.000000 10.655754 11.982553 5.058567 5.315368 5.877003 7.341589 3.412171 3.917036 8.122481 8.186584 2.170252 3.446752 1.095157 2.182546 9.518802 9.573033 10.176079 7.790782 7.865975 2.504589 4.362793 0.000000 10.945505 11.575913 5.694049 4.660679 5.697664 7.085368 3.902642 3.426681 8.205829 7.515570 3.452202 2.169442 2.180157 1.094986 9.498441 8.910351 9.816923 8.207548 6.889459 4.353848 2.527146 2.502741 0.000000 4.981292 2.886775 6.348741 4.988127 4.667034 3.450430 7.145244 6.390982 3.918496 2.176717 8.548308 7.278245 9.206383 8.648855 3.429636 1.093657 2.167913 5.012900 2.523789 9.231278 7.027168 10.300645 9.413183 0.000000 C13H7Cl2NS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 273.11679999999984 AuxInfo=1/0/N:14,13,12,11,10,16,9,6,17,15,8,7,5,2,1,4,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2/rA:24ClClSN2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s3s4;s5;s3;s4s7;s6;s6;s7;s8;s11;s12s13;s1s9;s10;s2s15s16;s9;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.0615298 0.1424599 0.1256037 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= 8256 NPrTT= 40845 LenC2= 6838 LenP2D= 21723. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.18D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 192 193 194 194 194 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1871.22733632409 -1871.08717302820 0.140163295892 -1871.39650214538 -0.309329117179 -1871.41445241852 -0.017950273145 -1871.52579298302 -0.111340564500 -1871.52873940695 -0.002946423927 -1871.52984723578 -0.001107828831 -1871.52993200647 -0.000084770689 -1871.52994122700 -0.000009220533 -1871.53011062984 -0.000169402836 -1871.53010926455 0.000001365291 -1871.53011111395 -0.000001849404 -1871.53011110512 0.000000008838 -1871.53011116578 -0.000000060664 -1871.53011116882 -0.000000003039 -1871.53011116941 -0.000000000587 -1871.53011116941 -0.000000000001 -1871.53011116940 0.000000000006 -1871.53011117 18 1.865117335973e+03 -7.124438118994e+03 2.034203327006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953498. IVT= 151222 IEndB= 151222 NGot= 402653184 MDV= 166264247 LenX= 166264247 LenY= 166220542 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= 21736 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240809755. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.30D-14 1.33D-09 XBig12= 1.10D+03 2.75D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.30D-14 1.33D-09 XBig12= 1.64D+02 2.92D+00. 72 vectors produced by pass 2 Test12= 1.30D-14 1.33D-09 XBig12= 1.25D+00 1.53D-01. 72 vectors produced by pass 3 Test12= 1.30D-14 1.33D-09 XBig12= 2.96D-03 5.86D-03. 69 vectors produced by pass 4 Test12= 1.30D-14 1.33D-09 XBig12= 7.71D-07 9.14D-05. 22 vectors produced by pass 5 Test12= 1.30D-14 1.33D-09 XBig12= 5.70D-11 7.30D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.33D-09 XBig12= 7.06D-15 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 381 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.305 -1.824 181.779 0.028 -0.031 64.649 688.846 -20.734 436.343 0.079 -0.142 95.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1254.600S 2017-12-18T22:44:49.000+01:00 -100.72146 -100.72009 -88.13000 -14.02451 -9.99276 -9.99243 -9.99079 -9.95898 -9.95830 -9.95545 -9.94486 -9.94144 -9.93484 -9.93141 -9.92633 -9.92484 -9.92314 -9.20037 -9.19901 -7.73129 -7.02647 -7.02518 -7.01242 -7.01164 -7.01093 -7.01033 -5.75305 -5.74911 -5.74244 -0.90657 -0.84656 -0.79585 -0.79165 -0.78164 -0.74441 -0.71569 -0.69835 -0.68452 -0.66717 -0.60265 -0.58085 -0.56192 -0.55394 -0.52464 -0.48203 -0.46658 -0.45287 -0.44503 -0.43301 -0.42292 -0.40767 -0.40501 -0.39951 -0.39269 -0.38063 -0.36877 -0.35607 -0.34656 -0.33832 -0.33491 -0.31516 -0.31108 -0.30066 -0.29314 -0.28268 -0.27407 -0.25693 -0.24477 -0.24332 -0.22439 -0.21696 -0.10831 -0.06837 -0.05498 -0.05316 -0.04445 -0.03067 -0.00744 0.00496 0.02582 0.07978 0.09166 0.10105 0.10781 0.12050 0.12919 0.13002 0.13797 0.14498 0.16160 0.17467 0.19477 0.19780 0.20831 0.21483 0.23467 0.24244 0.24478 0.25318 0.26093 0.28593 0.28829 0.30268 0.31070 0.31094 0.32053 0.32108 0.33104 0.33280 0.33893 0.34221 0.34663 0.35314 0.36216 0.36552 0.36834 0.36926 0.38206 0.38278 0.39161 0.39371 0.40175 0.40296 0.41221 0.41728 0.43815 0.45244 0.46691 0.48346 0.48582 0.49772 0.50084 0.51258 0.52089 0.55944 0.57200 0.58689 0.59066 0.59092 0.59869 0.61261 0.62161 0.62753 0.63904 0.64658 0.65884 0.67390 0.68469 0.70309 0.70739 0.71758 0.73651 0.76370 0.81234 0.84895 0.87176 0.89230 0.90083 0.91750 0.92504 0.95416 0.96400 0.98084 0.98873 1.00193 1.03026 1.04807 1.09739 1.12357 1.12953 1.15349 1.17278 1.19249 1.22936 1.26583 1.31849 1.42241 1.44575 1.48464 5.08163 5.12544 5.25361 5.84173 5.84389 5.87800 5.88369 5.90663 5.94337 7.50348 8.74397 8.89459 22.23863 22.34149 22.47738 22.52047 22.53867 22.55240 22.58595 22.62731 22.64733 22.66499 22.67737 22.75551 22.75719 31.54414 191.78081 217.63970 217.80780 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl S N C C C C C C C C C C C C C H H H H H H H -0.007700 0.004634 0.238976 -0.029979 -0.372563 0.570756 -0.336114 0.326220 -0.330856 -0.401652 -0.275710 -0.344357 -0.235098 -0.211084 -0.079358 -0.190885 -0.114698 0.263169 0.285515 0.248997 0.260901 0.233616 0.234684 0.262586 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 17 Cl Cl S N C C C C C C C C C C C C C -0.007700 0.004634 0.238976 -0.029979 -0.372563 0.570756 -0.336114 0.326220 -0.067687 -0.116137 -0.026713 -0.083456 -0.001482 0.023600 -0.079358 0.071700 -0.114698 0.00000 1.30922944e+00 -2.08799859e-01 -2.69838255e-04 3.75305180e+02 -1.82378640e+00 1.81779314e+02 2.81598567e-02 -3.10031621e-02 6.46485738e+01 -3.6141 -1.9921 -0.0030 -0.0017 0.0018 3.3125 26.9040 43.3859 71.3552 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.9005 43.3787 71.3540 106.9387 163.1332 176.5967 188.9020 217.1873 225.8031 251.6917 336.5179 348.7711 397.2654 428.7549 431.8083 439.9794 477.9365 488.2509 509.0984 571.0966 585.9923 628.5540 633.3575 664.7980 681.5851 707.9996 734.3818 741.0604 768.7459 837.6540 853.6296 866.3732 882.8096 923.8488 950.6180 980.2610 987.8738 1002.6032 1015.7711 1042.5511 1118.3327 1123.2310 1143.8711 1170.0990 1196.9825 1249.4713 1260.4474 1293.0523 1357.8142 1376.0638 1386.2733 1430.7575 1444.1109 1453.8316 1522.2454 1557.6357 1565.3923 1591.6306 1608.2034 3138.9467 3153.1705 3156.1802 3162.6663 3166.9502 3177.3905 3182.0286 8.7827 8.4335 8.7388 6.7763 5.5334 23.9209 5.8347 12.1146 11.4181 6.8710 6.1175 7.6897 11.7398 7.2997 3.0637 3.2068 9.4693 9.3703 5.5977 4.3355 8.0420 6.7112 8.4712 7.5755 7.4352 3.1811 2.5613 8.9232 1.5760 1.3444 7.0237 1.3899 1.5915 7.2079 1.3816 1.3549 1.3231 5.0786 2.2387 5.0127 1.5553 2.4480 1.3193 1.1666 3.0346 1.6603 1.5082 2.4591 4.3474 4.8215 4.6962 2.9408 2.5381 2.9730 9.3696 8.4055 6.2693 6.5421 7.2229 1.0859 1.0904 1.0921 1.0890 1.0957 1.0999 1.0973 0.0037 0.0093 0.0262 0.0457 0.0868 0.4395 0.1227 0.3367 0.3430 0.2565 0.4082 0.5511 1.0916 0.7906 0.3366 0.3658 1.2744 1.3161 0.8548 0.8331 1.6270 1.5622 2.0021 1.9726 2.0351 0.9395 0.8139 2.8872 0.5488 0.5558 3.0155 0.6147 0.7308 3.6246 0.7356 0.7671 0.7608 3.0078 1.3609 3.2101 1.1461 1.8197 1.0171 0.9411 2.5617 1.5272 1.4117 2.4225 4.7224 5.3791 5.3173 3.5469 3.1186 3.7023 12.7920 12.0156 9.0514 9.7645 11.0063 6.3037 6.3874 6.4097 6.4177 6.4748 6.5425 6.5459 0.1714 0.2124 0.4882 1.9051 0.0038 0.0014 1.3676 0.3372 2.6458 0.8447 1.7047 5.3297 5.3759 4.6221 0.4388 14.9599 19.0350 2.0755 1.9492 2.5533 5.7995 1.6678 16.2457 31.8302 1.0453 4.0890 23.3102 9.4841 78.2397 27.7551 7.5928 0.7482 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