Gaussian 09 GINC-KIMIK2028 CBGUSER 000191431 EM64L-G09RevD.01 20-Oct-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 263.10209999999984 0 1 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9399.inp" -scrdir="/scratch/" chk=000191431.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 000191431 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 6 6 6 7 7 9 9 10 11 11 12 13 14 14 15 15 16 12 13 8 10 6 8 9 7 8 7 17 18 19 20 10 21 11 12 13 14 15 16 22 16 23 24 1.7197 1.7198 1.754 1.7802 1.4861 1.4452 1.3922 1.5019 1.2963 1.5686 1.1067 1.1066 1.1077 1.1077 1.3626 1.0861 1.4466 1.408 1.4081 1.3972 1.3972 1.3978 1.0908 1.3978 1.0908 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 8 6 6 8 7 4 4 4 7 7 17 5 5 5 6 6 19 3 3 4 4 4 10 3 3 9 10 10 12 1 1 11 2 2 11 12 12 16 13 13 16 14 14 15 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 10 8 9 9 8 7 17 18 17 18 18 6 19 20 19 20 20 4 5 5 10 21 21 9 11 11 12 13 13 11 14 14 11 15 15 16 22 22 16 23 23 15 24 24 91.9915 108.7678 135.224 116.0081 107.387 101.0523 111.1002 111.1114 112.3378 112.3383 108.7775 107.8177 108.6408 108.6428 111.8852 111.8834 107.8834 107.5543 137.4705 114.9752 112.2524 120.6202 127.1274 112.1937 118.3939 129.4124 121.6166 121.5993 116.7841 119.5752 118.2843 122.1351 119.5661 118.2913 122.1372 119.3046 120.229 120.4664 119.3025 120.2345 120.463 120.3044 119.8502 119.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 D63 D64 10 10 8 8 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 7 7 4 4 4 17 17 17 18 18 18 4 4 21 21 3 3 9 9 10 10 13 13 10 10 12 12 1 1 11 11 2 2 11 11 12 12 22 22 13 13 23 23 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 4 5 9 11 7 17 18 7 17 18 3 5 3 5 10 21 10 21 6 19 20 3 4 5 19 20 5 19 20 5 19 20 3 11 3 11 12 13 12 13 1 14 1 14 2 15 2 15 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 24 0.0255 -179.9571 -0.0034 -179.9941 -0.0316 -119.4018 119.3441 -179.9223 60.7075 -60.5466 -179.9586 0.0285 -0.0443 179.9428 179.9284 -0.077 0.0436 -179.9619 -0.012 -121.4532 121.4282 179.9723 -0.0095 0.0267 119.4278 -119.3758 118.5047 -122.0942 -0.8978 -118.4647 0.9364 122.1328 -0.0214 179.968 179.9845 -0.0261 -89.8973 90.0551 90.1139 -89.9337 -2.8285 178.0345 177.2169 -1.9201 2.8184 -178.0378 -177.227 1.9168 -178.4782 1.4732 0.6695 -179.3792 178.4914 -1.4624 -0.663 179.3833 0.6799 -179.6251 -179.2714 0.4237 -0.683 179.6219 179.2706 -0.4244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 144 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= 7750 NPrTT= 38032 LenC2= 6765 LenP2D= 21451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 5.93D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00387 0.00921 0.01266 0.01471 0.01620 0.01755 0.01859 0.01927 0.02006 0.02046 0.02094 0.02105 0.02120 0.02122 0.02122 0.02250 0.02328 0.04191 0.04375 0.05616 0.05791 0.07977 0.08552 0.11139 0.11639 0.14588 0.15850 0.16000 0.16000 0.16009 0.21602 0.22303 0.22780 0.23505 0.23742 0.24992 0.25000 0.25025 0.25214 0.25409 0.26116 0.26820 0.28442 0.30561 0.31647 0.32837 0.32845 0.32943 0.32957 0.33614 0.34321 0.34717 0.34741 0.34755 0.35267 0.36457 0.37398 0.41647 0.42060 0.44771 0.45519 0.45733 0.46009 0.48819 0.52629 0.64887 RFO step: Lambda=-7.62851035D-07. 1 2 0.00101785 0.00000067 0.00000051 0.00000013 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 A42 A43 A44 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 D61 D62 D63 D64 3.43691 3.43694 3.43231 3.52949 2.79412 2.67590 2.62679 2.85834 2.47016 3.00551 2.08852 2.08852 2.08681 2.08682 2.59168 2.05915 2.78491 2.69187 2.69188 2.66088 2.66089 2.66793 2.06566 2.66793 2.06566 2.06837 1.55463 1.89694 2.35660 2.02964 1.82909 1.75688 1.93996 1.93994 1.96182 1.96190 1.90085 1.88571 1.90388 1.90388 1.94239 1.94231 1.88518 1.91160 2.31543 2.05615 1.99687 2.10568 2.18064 1.93203 2.09748 2.25368 2.13520 2.13519 2.01256 2.07939 2.05293 2.15087 2.07941 2.05291 2.15086 2.07498 2.09616 2.11205 2.07498 2.09615 2.11205 2.10211 2.09054 2.09054 0.00022 -3.14125 -0.00017 -3.14134 -0.00016 -2.08154 2.08131 -3.14123 1.06057 -1.05976 -3.14142 0.00007 -0.00024 3.14125 3.14115 -0.00043 0.00011 -3.14147 -0.00016 -2.11406 2.11363 3.14152 0.00006 0.00019 2.08998 -2.08954 2.06569 -2.12771 -0.02405 -2.06531 0.02447 2.12814 0.00007 3.14119 -3.14154 -0.00042 -1.55670 1.56071 1.58540 -1.58037 -0.01842 3.12593 -3.13742 0.00693 0.01835 -3.12594 3.13735 -0.00694 3.13957 0.00029 -0.00474 3.13916 -3.13950 -0.00039 0.00475 -3.13933 0.00208 -3.13840 3.14134 0.00086 -0.00208 3.13840 -3.14116 -0.00068 -0.00013 -0.00013 -0.00024 -0.00001 -0.00002 0.00011 -0.00001 0.00011 0.00007 -0.00011 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00000 -0.00017 0.00008 0.00008 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00012 -0.00004 -0.00005 0.00009 -0.00010 0.00004 -0.00004 -0.00004 0.00002 0.00002 0.00001 0.00007 -0.00007 -0.00007 0.00003 0.00003 0.00000 -0.00009 0.00005 0.00004 -0.00006 -0.00002 0.00008 -0.00005 -0.00012 0.00018 0.00004 0.00004 -0.00008 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00002 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00009 0.00009 -0.00003 0.00017 0.00014 -0.00015 0.00000 0.00020 0.00001 -0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00026 -0.00003 -0.00003 -0.00007 -0.00007 0.00000 -0.00003 0.00000 -0.00003 -0.00001 -0.00003 0.00007 -0.00011 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00007 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00003 -0.00005 0.00000 0.00005 0.00010 0.00010 -0.00021 -0.00006 -0.00010 0.00016 -0.00006 -0.00010 0.00016 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00004 -0.00002 -0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00006 0.00004 -0.00004 -0.00008 0.00001 0.00001 -0.00003 0.00006 0.00001 0.00001 0.00000 0.00000 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00018 0.00002 -0.00017 -0.00002 0.00018 -0.00002 0.00017 -0.00009 0.00000 0.00010 0.00019 0.00009 0.00001 -0.00010 -0.00019 -0.00002 0.00010 -0.00011 0.00002 0.00002 -0.00010 0.00011 -0.00002 -0.00059 -0.00058 -0.00096 -0.00021 0.00001 0.00037 -0.00003 0.00041 0.00010 -0.00054 -0.00006 -0.00006 -0.00008 -0.00008 0.00011 0.00000 -0.00053 0.00018 0.00019 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00001 0.00049 -0.00012 -0.00024 0.00036 -0.00031 0.00010 -0.00053 -0.00052 0.00034 0.00034 0.00022 0.00025 -0.00062 -0.00060 0.00038 0.00040 0.00014 -0.00040 0.00031 0.00009 -0.00027 -0.00026 0.00053 -0.00018 -0.00058 0.00076 0.00013 0.00015 -0.00030 -0.00018 0.00003 0.00015 -0.00016 0.00002 0.00014 0.00008 -0.00001 -0.00007 0.00008 -0.00001 -0.00007 -0.00015 0.00007 0.00007 -0.00010 -0.00011 0.00014 0.00011 0.00009 -0.00012 0.00032 -0.00005 -0.00027 0.00017 -0.00006 -0.00006 0.00005 0.00006 0.00022 0.00013 0.00006 -0.00002 0.00007 -0.00018 0.00035 -0.00001 -0.00001 -0.00010 -0.00047 0.00024 -0.00051 -0.00089 -0.00017 0.00029 -0.00008 0.00064 -0.00014 -0.00011 -0.00005 -0.00002 0.00076 0.00010 0.00073 0.00006 -0.00173 -0.00016 -0.00112 0.00045 0.00168 0.00015 0.00106 -0.00046 0.00123 0.00082 -0.00032 -0.00073 -0.00116 -0.00078 0.00034 0.00073 0.00016 -0.00017 0.00058 0.00024 -0.00018 0.00016 -0.00056 -0.00022 -0.00050 -0.00049 -0.00099 -0.00004 0.00015 0.00022 -0.00003 0.00061 0.00011 -0.00061 -0.00006 -0.00007 -0.00008 -0.00009 0.00008 -0.00001 -0.00079 0.00016 0.00016 -0.00010 -0.00010 0.00004 0.00000 0.00004 0.00000 -0.00001 0.00046 -0.00005 -0.00035 0.00040 -0.00032 0.00006 -0.00053 -0.00052 0.00033 0.00033 0.00027 0.00023 -0.00065 -0.00063 0.00038 0.00040 0.00021 -0.00037 0.00029 0.00008 -0.00027 -0.00029 0.00056 -0.00023 -0.00058 0.00081 0.00024 0.00026 -0.00051 -0.00024 -0.00007 0.00031 -0.00022 -0.00009 0.00031 0.00003 0.00003 -0.00006 0.00003 0.00003 -0.00006 -0.00017 0.00009 0.00009 -0.00010 -0.00011 0.00013 0.00010 0.00010 -0.00008 0.00030 -0.00006 -0.00024 0.00013 -0.00007 -0.00007 0.00006 0.00006 0.00022 0.00015 0.00005 -0.00002 0.00008 -0.00014 0.00033 0.00000 -0.00001 -0.00011 -0.00053 0.00028 -0.00055 -0.00097 -0.00016 0.00031 -0.00011 0.00070 -0.00013 -0.00010 -0.00005 -0.00002 0.00079 0.00012 0.00076 0.00009 -0.00172 -0.00034 -0.00110 0.00028 0.00166 0.00033 0.00104 -0.00029 0.00114 0.00082 -0.00021 -0.00054 -0.00107 -0.00077 0.00024 0.00054 0.00014 -0.00007 0.00047 0.00025 -0.00015 0.00006 -0.00046 -0.00024 3.43642 3.43645 3.43132 3.52945 2.79427 2.67612 2.62677 2.85895 2.47026 3.00490 2.08845 2.08846 2.08673 2.08674 2.59176 2.05914 2.78412 2.69203 2.69204 2.66078 2.66079 2.66797 2.06566 2.66797 2.06565 2.06835 1.55509 1.89689 2.35625 2.03004 1.82877 1.75695 1.93943 1.93943 1.96215 1.96223 1.90112 1.88594 1.90323 1.90325 1.94278 1.94271 1.88539 1.91123 2.31572 2.05623 1.99661 2.10539 2.18119 1.93180 2.09689 2.25449 2.13544 2.13545 2.01205 2.07914 2.05286 2.15118 2.07919 2.05282 2.15116 2.07500 2.09619 2.11199 2.07501 2.09619 2.11199 2.10194 2.09062 2.09063 0.00012 -3.14136 -0.00004 -3.14123 -0.00005 -2.08162 2.08160 -3.14129 1.06033 -1.05963 -3.14149 0.00000 -0.00018 3.14131 3.14138 -0.00028 0.00016 -3.14149 -0.00008 -2.11420 2.11396 3.14152 0.00005 0.00008 2.08945 -2.08926 2.06514 -2.12868 -0.02421 -2.06500 0.02436 2.12884 -0.00006 3.14109 -3.14159 -0.00044 -1.55591 1.56084 1.58616 -1.58028 -0.02013 3.12559 -3.13851 0.00721 0.02001 -3.12561 3.13839 -0.00723 3.14071 0.00110 -0.00495 3.13862 -3.14057 -0.00117 0.00499 -3.13879 0.00222 -3.13847 -3.14137 0.00112 -0.00224 3.13846 3.14156 -0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000050 0.005829 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.725516e-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 4 5 5 6 6 6 7 7 9 9 10 11 11 12 13 14 14 15 15 16 12 13 8 10 6 8 9 7 8 7 17 18 19 20 10 21 11 12 13 14 15 16 22 16 23 24 1.8187 1.8188 1.8163 1.8677 1.4786 1.416 1.39 1.5126 1.3071 1.5904 1.1052 1.1052 1.1043 1.1043 1.3715 1.0897 1.4737 1.4245 1.4245 1.4081 1.4081 1.4118 1.0931 1.4118 1.0931 1.0945 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0002|-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 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 A42 A43 A44 8 6 6 8 7 4 4 4 7 7 17 5 5 5 6 6 19 3 3 4 4 4 10 3 3 9 10 10 12 1 1 11 2 2 11 12 12 16 13 13 16 14 14 15 3 4 4 4 5 6 6 6 6 6 6 7 7 7 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 10 8 9 9 8 7 17 18 17 18 18 6 19 20 19 20 20 4 5 5 10 21 21 9 11 11 12 13 13 11 14 14 11 15 15 16 22 22 16 23 23 15 24 24 89.0738 108.6869 135.0233 116.2898 104.799 100.6621 111.1514 111.1505 112.4042 112.4086 108.9109 108.0431 109.0841 109.0841 111.291 111.2861 108.0128 109.5267 132.6645 117.8088 114.4123 120.6465 124.9412 110.6973 120.1766 129.1261 122.3382 122.3374 115.3112 119.14 117.6242 123.2356 119.1417 117.6232 123.235 118.8874 120.1009 121.0116 118.8875 120.1008 121.0115 120.442 119.7789 119.7791 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 10 10 8 8 8 8 8 9 9 9 6 6 9 9 6 6 8 8 8 8 8 7 7 4 4 4 17 17 17 18 18 18 4 4 21 21 3 3 9 9 10 10 13 13 10 10 12 12 1 1 11 11 2 2 11 11 12 12 22 22 13 13 23 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 10 10 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 4 5 9 11 7 17 18 7 17 18 3 5 3 5 10 21 10 21 6 19 20 3 4 5 19 20 5 19 20 5 19 20 3 11 3 11 12 13 12 13 1 14 1 14 2 15 2 15 16 22 16 22 16 23 16 23 15 24 15 24 14 24 14 0.0125 -179.9804 -0.0096 -179.9853 -0.009 -119.2635 119.2502 -179.9792 60.7662 -60.72 -179.9901 0.004 -0.0136 179.9805 179.9749 -0.0244 0.0064 -179.9929 -0.0094 -121.1268 121.1022 179.9961 0.0037 0.0112 119.7469 -119.7218 118.3552 -121.909 -1.3777 -118.3337 1.4021 121.9334 0.0039 179.9769 -179.9968 -0.0239 -89.1925 89.4223 90.8367 -90.5484 -1.0553 179.1027 -179.7607 0.3973 1.0514 -179.103 179.7568 -0.3976 179.8841 0.0164 -0.2716 179.8607 -179.88 -0.0226 0.2722 -179.8704 0.1192 -179.8171 -180.0144 0.0493 -0.1194 179.8168 180.0245 -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|-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 0 263.10209999999984 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409891 0.000000 3.853376 3.855649 0.000000 4.502526 4.499620 2.587348 0.000000 5.830658 5.831495 2.847495 2.313293 0.000000 5.711631 5.709038 3.936618 1.486101 2.481585 0.000000 6.444830 6.444051 4.010820 2.358591 1.501928 1.568649 0.000000 4.722381 4.722498 1.753998 1.445243 1.296339 2.383118 2.258298 0.000000 3.636802 3.633721 2.618810 1.392162 3.558484 2.661558 3.748590 2.406526 0.000000 3.027387 3.026850 1.780189 2.287220 3.838040 3.755770 4.493435 2.542165 1.362566 0.000000 2.707424 2.707377 2.776829 3.697997 5.236449 5.134130 5.939699 3.943293 2.540074 1.446570 0.000000 1.719747 3.991456 3.615463 4.586777 6.077800 5.972222 6.784458 4.820097 3.442659 2.492070 1.407979 0.000000 3.991533 1.719762 3.616718 4.585641 6.078319 5.971238 6.784272 4.820309 3.441320 2.491926 1.408054 2.398287 0.000000 2.680857 4.506065 4.836791 5.942061 7.427200 7.326046 8.165202 6.165049 4.737020 3.781011 2.455101 1.397234 2.786980 0.000000 4.506087 2.680906 4.837719 5.941115 7.427585 7.325168 8.164987 6.165174 4.735977 3.780876 2.455128 2.787027 1.397160 2.424743 0.000000 3.982210 3.982291 5.337147 6.510354 8.011916 7.912977 8.770117 6.732134 5.262114 4.276746 2.830456 2.412005 2.411975 1.397753 1.397822 0.000000 6.439724 5.630074 4.585324 2.148787 3.238222 1.106653 2.237161 3.137789 3.047861 4.225050 5.517990 6.487808 6.144974 7.778284 7.491454 8.213535 0.000000 5.632616 6.436068 4.584737 2.148925 3.237947 1.106649 2.237164 3.137500 3.047224 4.224292 5.517184 6.145452 6.485869 7.491839 7.776497 8.212816 1.799384 0.000000 6.748554 7.431153 4.695033 3.129496 2.132210 2.232266 1.107696 3.003302 4.474515 5.222352 6.651896 7.335599 7.622598 8.732094 8.977123 9.464209 2.998765 2.402211 0.000000 7.432038 6.748073 4.695095 3.129095 2.132231 2.232239 1.107690 3.003156 4.474617 5.222527 6.652112 7.622935 7.335643 8.977466 8.732065 9.464363 2.402164 2.998944 1.790959 0.000000 3.919113 3.914640 3.682505 2.158275 4.461226 3.002405 4.366406 3.411847 1.086136 2.196092 2.947332 3.703722 3.701680 4.866685 4.865044 5.351491 3.153110 3.152364 5.037739 5.037958 0.000000 2.820090 5.596775 5.624398 6.712204 8.151965 8.053117 8.881704 6.925457 5.545714 4.653373 3.438318 2.162606 3.877781 1.090833 3.415383 2.165592 8.574970 8.108340 9.352572 9.757582 5.634638 0.000000 5.596795 2.820286 5.625877 6.710773 8.152657 8.051758 8.881420 6.925719 5.544180 4.653229 3.438387 3.877827 2.162597 3.415349 1.090832 2.165618 8.107280 8.572607 9.757195 9.352482 5.632161 4.319966 0.000000 4.839645 4.839700 6.381903 7.598421 9.088779 8.993853 9.860673 7.813400 6.338177 5.367256 3.921075 3.401841 3.401769 2.158896 2.158898 1.090663 9.275930 9.275244 10.550356 10.550485 6.375741 2.493718 2.493640 0.000000 0.6751124 0.2760020 0.2225560 -9.98256 -9.97765 -9.97764 -9.95402 -9.95309 -9.94780 -9.93511 -9.93354 -9.93193 -9.92797 -9.92795 -9.19828 -9.19826 -7.72039 -7.02367 -7.02366 -7.01035 -7.01035 -7.00928 -7.00927 -5.74284 -5.73772 -5.73010 -0.93058 -0.85891 -0.82901 -0.82694 -0.77605 -0.77147 -0.72018 -0.67892 -0.67733 -0.66522 -0.59641 -0.56751 -0.55947 -0.53874 -0.51256 -0.48107 -0.46214 -0.46013 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -100.71714 -100.71714 -88.11667 -14.04665 -13.97519 -9.98256 -9.97765 -9.97764 -9.95402 -9.95309 -9.94780 -9.93511 -9.93354 -9.93193 -9.92797 -9.92795 -9.19828 -9.19826 -7.72039 -7.02367 -7.02366 -7.01035 -7.01035 -7.00928 -7.00927 -5.74284 -5.73772 -5.73010 -0.93058 -0.85891 -0.82901 -0.82694 -0.77605 -0.77147 -0.72018 -0.67892 -0.67733 -0.66522 -0.59641 -0.56751 -0.55947 -0.53874 -0.51256 -0.48107 -0.46214 -0.46013 -0.44697 -0.43661 -0.41381 -0.40739 -0.40126 -0.38272 -0.37539 -0.36644 -0.35939 -0.35099 -0.34553 -0.34208 -0.33773 -0.31963 -0.29382 -0.28387 -0.28127 -0.26139 -0.24952 -0.24175 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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 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 N 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|23 H 1S|2S|24 H 1S|2S 0.74382 1.22404 0.97452 1.00952 1.09098 0.92133 1.79942 1.78746 1.80195 0.22699 0.22796 0.22736 0.88781 0.73596 0.91339 0.84654 0.60721 0.94426 0.74382 1.22404 0.97452 1.00952 1.09097 0.92136 1.79949 1.78736 1.80198 0.22699 0.22797 0.22736 0.88865 0.73470 0.91381 0.84786 0.60525 0.94493 0.74105 1.22732 0.97812 1.00641 1.09435 0.85642 1.78988 1.80932 1.79747 0.21135 0.20865 0.21014 0.60140 0.84577 0.69994 0.24862 0.86068 0.48799 1.15921 0.83111 0.82843 0.66594 0.96085 1.17793 0.94083 0.12206 0.43601 0.10801 1.15975 0.83038 0.87823 0.75784 0.91368 0.94818 1.05165 -0.01156 0.28083 0.23185 1.17434 0.81428 0.73646 0.62450 0.75710 0.96266 0.90760 0.04295 0.21483 0.12187 1.17437 0.81418 0.73737 0.65775 0.89517 0.96181 0.76675 0.13426 0.25055 0.08612 1.17441 0.81419 0.78104 0.39980 0.92928 0.84816 0.79871 0.01640 0.23612 0.14623 1.17433 0.81423 0.75820 0.40168 0.82023 0.82797 0.96239 0.04907 0.19833 0.10144 1.17415 0.81403 0.72497 0.61726 0.91108 0.92095 0.83544 -0.09219 0.34205 0.00227 1.17425 0.81379 0.75099 0.34232 0.91181 0.90082 0.82689 -0.15478 -0.34266 0.18813 1.17438 0.81375 0.74888 0.69512 0.93108 0.83410 0.82804 0.06493 -0.01558 0.26179 1.17438 0.81375 0.74889 0.69504 0.93162 0.83349 0.82810 0.06512 -0.01600 0.26199 1.17434 0.81407 0.75235 0.49947 0.90422 0.94880 0.78141 0.00150 0.13577 0.22719 1.17434 0.81407 0.75235 0.49948 0.90436 0.94870 0.78138 0.00210 0.13509 0.22727 1.17440 0.81413 0.75808 0.52268 0.95094 0.91592 0.75001 0.14423 -0.06008 0.23177 0.51395 0.24863 0.51395 0.24866 0.51266 0.25258 0.51266 0.25256 0.51143 0.20882 0.51268 0.22619 0.51268 0.22619 0.51607 0.24116 -2.0571 -0.0410 4.1691 4.6492 -95.2869 -114.7396 -115.2757 -0.2039 14.7132 -0.0180 13.1472 -6.3056 -6.8416 -0.2039 14.7132 -0.0180 -34.4494 -0.8127 32.5042 3.8560 -0.7123 57.5323 6.8478 -0.4230 6.4236 -0.0877 -4001.0372 -1425.0804 -516.8166 0.0210 235.9451 2.6037 -3.7618 53.8119 -4.4894 -930.0882 -931.3651 -335.6790 -0.1393 12.4693 0.9703 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 263.10209999999984 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603161 0.000000 3.967599 3.972156 0.000000 4.601200 4.598445 2.650167 0.000000 5.924011 5.925642 2.868024 2.332551 0.000000 5.793947 5.790200 3.990206 1.478582 2.511497 0.000000 6.533744 6.532602 4.047335 2.363452 1.512569 1.590449 0.000000 4.817291 4.818338 1.816300 1.416025 1.307150 2.352226 2.237533 0.000000 3.740502 3.736556 2.679539 1.390040 3.570616 2.650700 3.751786 2.383470 0.000000 3.117491 3.117532 1.867728 2.321403 3.891121 3.778749 4.535960 2.584120 1.371455 0.000000 2.803576 2.803619 2.902999 3.751560 5.325671 5.169946 6.007922 4.024982 2.569728 1.473712 0.000000 1.818736 4.098097 3.752116 4.662956 6.190049 6.030680 6.876227 4.924879 3.497822 2.539059 1.424476 0.000000 4.098068 1.818752 3.754187 4.661762 6.190708 6.029104 6.875741 4.925306 3.495974 2.539055 1.424483 2.406936 0.000000 2.768633 4.625732 4.999185 6.026823 7.560692 7.387300 8.268853 6.291412 4.800210 3.844149 2.492081 1.408076 2.807402 0.000000 4.625710 2.768636 5.000772 6.025884 7.561246 7.385992 8.268445 6.291756 4.798841 3.844149 2.492084 2.807396 1.408081 2.450752 0.000000 4.088202 4.088210 5.511962 6.597758 8.154928 7.973866 8.878400 6.867791 5.326462 4.344788 2.871190 2.428288 2.428294 1.411809 1.411809 0.000000 6.525069 5.695644 4.638096 2.141719 3.264890 1.105197 2.256299 3.106009 3.036787 4.240953 5.540942 6.532002 6.189706 7.822298 7.533559 8.254203 0.000000 5.700562 6.520352 4.637908 2.141710 3.264786 1.105200 2.256356 3.105912 3.036539 4.240621 5.540683 6.191558 6.529826 7.535117 7.820459 8.254047 1.798520 0.000000 6.823901 7.520693 4.729964 3.127912 2.144660 2.241527 1.104292 2.987125 4.471517 5.261375 6.716652 7.425625 7.709295 8.832843 9.076929 9.569234 3.005829 2.412875 0.000000 7.521730 6.822516 4.729832 3.127691 2.144665 2.241470 1.104299 2.986968 4.471417 5.261326 6.716532 7.709644 7.424950 9.077164 8.832202 9.569018 2.412707 3.005957 1.786932 0.000000 4.011829 4.005012 3.744904 2.159566 4.480446 2.993355 4.376231 3.389614 1.089655 2.186331 2.936158 3.719190 3.715987 4.882290 4.879805 5.363130 3.142819 3.142564 5.039042 5.038966 0.000000 2.877652 5.718822 5.777605 6.790914 8.280287 8.108262 8.979543 7.046260 5.604312 4.711456 3.472567 2.172880 3.900407 1.093101 3.446390 2.185927 8.613119 8.145156 9.448022 9.851410 5.648511 0.000000 5.718797 2.877639 5.779999 6.789447 8.281164 8.106170 8.978877 7.046788 5.602254 4.711453 3.472569 3.900398 2.172881 3.446386 1.093098 2.185923 8.142504 8.610309 9.850912 9.447081 5.644751 4.358957 0.000000 4.942569 4.942574 6.564199 7.687735 9.240183 9.053998 9.972784 7.956791 6.404042 5.439306 3.965723 3.422208 3.422216 2.173969 2.173971 1.094534 9.313686 9.313553 10.659320 10.659081 6.386382 2.518626 2.518626 0.000000 0.6361651 0.2677017 0.2142785 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= 196 196 196 196 196 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 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= 7750 NPrTT= 38032 LenC2= 6723 LenP2D= 21258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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. 1 Closed 1 0 1 -1850.34400927795 -1850.25525841547 0.088750862475 -1850.52633922805 -0.271080812573 -1850.53342638883 -0.007087160784 -1850.63235808834 -0.098931699512 -1850.63376934334 -0.001411255003 -1850.63426068965 -0.000491346305 -1850.63447681208 -0.000216122427 -1850.63449005152 -0.000013239439 -1850.63452575365 -0.000035702131 -1850.63452552148 0.000000232170 -1850.63452594734 -0.000000425861 -1850.63452630211 -0.000000354768 -1850.63452637713 -0.000000075024 -1850.63452637872 -0.000000001594 -1850.63452637883 -0.000000000108 -1850.63452637884 -0.000000000012 -1850.63452638 17 1.845266008114e+03 -7.170280792271e+03 2.074696365769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.09341769e-01 -1.61384621e-02 1.64023625e+00 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 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.021696467 0.040394139 0.001232323 0.021515680 -0.040508244 0.000455132 -0.004497355 0.000477040 -0.044071328 0.006012815 0.000048022 -0.000735365 0.009257615 0.000185579 -0.017518813 -0.008142586 -0.000059959 0.004696411 0.003567744 0.000059158 -0.006475635 0.013333319 -0.000486788 0.040224298 0.013144809 -0.000078798 0.002424869 -0.003086440 -0.000132894 0.017278757 -0.006205213 -0.000070309 0.004495225 -0.017152286 -0.023021993 -0.001941808 -0.016999264 0.023149155 -0.001483925 -0.007445353 0.007281353 -0.000068544 -0.007535372 -0.007219213 -0.000198773 -0.008822433 -0.000012486 -0.000658990 -0.000750777 0.000748259 -0.000176724 -0.000770247 -0.000731427 -0.000193259 -0.000872134 -0.001817583 0.000542718 -0.000865394 0.001803611 0.000587950 -0.001934944 -0.000013008 0.001248452 -0.000389084 0.002063112 0.000203253 -0.000392429 -0.002066632 0.000158926 -0.002667139 0.000009905 -0.000025150 0.044071328 0.012398279 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1850.65026221996 -1850.65027655287 -0.000014332909 -1850.65026964301 0.000006909861 -1850.65027799396 -0.000008350951 -1850.65027824167 -0.000000247710 -1850.65027824767 -0.000000005992 -1850.65027824825 -0.000000000582 -1850.65027824828 -0.000000000035 -1850.65027824832 -0.000000000034 -1850.65027825 9 1.844440720004e+03 -7.115191037813e+03 2.047676521061e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216248. IVT= 140998 IEndB= 140998 NGot= 939524096 MDV= 737368049 LenX= 737368049 LenY= 737327608 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= 20100 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 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 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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 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 N 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|23 H 1S|2S|24 H 1S|2S 0.74384 1.22401 0.97482 1.00992 1.09209 0.92654 1.79899 1.78610 1.80222 0.22739 0.22856 0.22766 0.87765 0.71217 0.91302 0.87069 0.63907 0.96494 0.74384 1.22401 0.97482 1.00992 1.09208 0.92656 1.79906 1.78604 1.80222 0.22739 0.22857 0.22766 0.87856 0.71129 0.91300 0.87198 0.63790 0.96490 0.74110 1.22726 0.97901 1.00607 1.09808 0.87602 1.78887 1.80984 1.79545 0.21183 0.20891 0.21089 0.58259 0.84753 0.66721 0.28511 0.88827 0.51221 1.15916 0.83113 0.82881 0.65047 0.96716 1.17988 0.95022 0.11561 0.42811 0.08165 1.15984 0.83028 0.88505 0.77996 0.90826 0.94475 1.03513 0.00019 0.28320 0.22379 1.17435 0.81427 0.73643 0.63005 0.75633 0.96456 0.90364 0.04441 0.21701 0.12170 1.17438 0.81417 0.73688 0.66642 0.89322 0.96334 0.76068 0.13866 0.24798 0.08745 1.17446 0.81420 0.77744 0.40981 0.91241 0.83766 0.80098 0.02008 0.23421 0.14519 1.17434 0.81425 0.75986 0.39533 0.81992 0.82615 0.96098 0.04923 0.20693 0.09280 1.17427 0.81406 0.72218 0.64959 0.88819 0.90858 0.80802 -0.08727 0.33055 0.00725 1.17432 0.81385 0.75045 0.40353 0.90493 0.88782 0.81761 -0.15371 -0.34367 0.19976 1.17453 0.81376 0.74628 0.73204 0.91059 0.79446 0.81734 0.05013 -0.01466 0.25849 1.17453 0.81376 0.74628 0.73204 0.91118 0.79388 0.81731 0.05020 -0.01446 0.25821 1.17437 0.81409 0.75385 0.51102 0.89830 0.94665 0.77508 0.00025 0.12956 0.22982 1.17437 0.81409 0.75385 0.51100 0.89844 0.94651 0.77508 0.00082 0.12898 0.22986 1.17442 0.81416 0.75835 0.53314 0.94729 0.90597 0.74795 0.14561 -0.05624 0.23532 0.51428 0.24608 0.51428 0.24609 0.51384 0.25077 0.51384 0.25077 0.50997 0.21288 0.51029 0.22564 0.51029 0.22564 0.51346 0.24319 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 N C C C C C C C C C C C H H H H H H H H -0.019699 -0.019780 0.263765 -0.192206 -0.050449 -0.362741 -0.483186 -0.126434 -0.099792 -0.215425 0.545129 -0.282959 -0.282924 -0.232990 -0.232999 -0.205983 0.239637 0.239627 0.235390 0.235385 0.277143 0.264069 0.264071 0.243352 0.00000 -9.22140935e-01 -1.79882687e-02 1.73392631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3438 -0.0457 4.4072 4.9919 -93.3158 -116.3030 -115.6556 -0.2221 14.8868 -0.0304 15.1090 -7.8782 -7.2308 -0.2221 14.8868 -0.0304 -48.6769 -1.0251 42.2494 3.6727 -0.8111 65.3880 6.9606 -0.4653 10.6398 -0.0911 -4081.3764 -1516.9008 -538.7132 -0.3042 241.5337 2.5016 -3.6959 59.7665 -4.5024 -963.2763 -958.3049 -355.9467 -0.0609 13.3452 0.9080 0 -1850.6502782 5.543E-9 9.899E-5 11.2331609,-5.8572543,-5.3759066,-0.1651546,11.0679403,-0.0225872 C01 [X(C11H8Cl2N2S1)] -0.9221409 -0.0179883 1.7339263 @ -0.000049596 -0.000120927 0.000033066 -0.000050044 0.000116965 0.000037618 0.000171855 0.000002403 0.000195411 -0.000147306 0.000003981 0.000069958 0.000075659 0.000000611 -0.000205278 0.000201936 0.000000429 -0.000079499 -0.000038808 -0.000007350 0.000351151 -0.000112234 0.000001935 -0.000216930 0.000037774 -0.000004822 0.000054350 -0.000231016 0.000000197 0.000057562 0.000375751 -0.000001791 -0.000030470 -0.000066712 0.000142515 -0.000076732 -0.000066653 -0.000139874 -0.000065707 0.000051675 0.000007278 0.000006354 0.000051069 -0.000008508 0.000008962 -0.000066021 -0.000000216 0.000004362 -0.000059799 0.000002947 -0.000023617 -0.000058837 -0.000001910 -0.000024548 -0.000028002 -0.000008430 -0.000073276 -0.000027133 0.000012343 -0.000070880 0.000050904 0.000003076 0.000013234 -0.000007874 0.000006480 0.000012533 -0.000008073 -0.000007030 0.000015495 0.000001484 -0.000000302 0.000006880 263.10209999999984 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000191431 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C11H8Cl2N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 263.10209999999984 0 1 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8726.inp" -scrdir="/scratch/" chk=000191431-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 000191431 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 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000099 0.011282 0.003031 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.350009e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1372.4234637224 200 452 200 69 69 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 0 263.10209999999984 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.603161 0.000000 3.967599 3.972156 0.000000 4.601200 4.598445 2.650167 0.000000 5.924011 5.925642 2.868024 2.332551 0.000000 5.793947 5.790201 3.990207 1.478583 2.511497 0.000000 6.533744 6.532603 4.047336 2.363452 1.512569 1.590449 0.000000 4.817291 4.818339 1.816300 1.416025 1.307150 2.352226 2.237533 0.000000 3.740501 3.736557 2.679539 1.390040 3.570616 2.650700 3.751787 2.383471 0.000000 3.117491 3.117533 1.867727 2.321403 3.891121 3.778749 4.535960 2.584120 1.371455 0.000000 2.803576 2.803620 2.903000 3.751560 5.325671 5.169946 6.007922 4.024983 2.569728 1.473712 0.000000 1.818736 4.098097 3.752117 4.662957 6.190049 6.030680 6.876227 4.924880 3.497822 2.539059 1.424477 0.000000 4.098068 1.818752 3.754186 4.661761 6.190708 6.029104 6.875740 4.925306 3.495974 2.539055 1.424483 2.406936 0.000000 2.768633 4.625732 4.999185 6.026823 7.560692 7.387300 8.268853 6.291412 4.800210 3.844149 2.492081 1.408076 2.807402 0.000000 4.625710 2.768635 5.000772 6.025884 7.561247 7.385993 8.268445 6.291756 4.798841 3.844149 2.492084 2.807397 1.408082 2.450752 0.000000 4.088202 4.088210 5.511962 6.597759 8.154929 7.973867 8.878400 6.867791 5.326463 4.344789 2.871190 2.428289 2.428295 1.411809 1.411809 0.000000 6.525070 5.695645 4.638096 2.141720 3.264890 1.105197 2.256299 3.106010 3.036788 4.240953 5.540942 6.532003 6.189706 7.822299 7.533560 8.254204 0.000000 5.700562 6.520352 4.637908 2.141710 3.264785 1.105199 2.256356 3.105912 3.036539 4.240621 5.540683 6.191558 6.529825 7.535117 7.820459 8.254047 1.798520 0.000000 6.823902 7.520693 4.729965 3.127912 2.144660 2.241527 1.104292 2.987125 4.471517 5.261375 6.716653 7.425626 7.709295 8.832843 9.076930 9.569235 3.005830 2.412876 0.000000 7.521730 6.822516 4.729833 3.127691 2.144665 2.241471 1.104299 2.986969 4.471418 5.261326 6.716532 7.709644 7.424949 9.077164 8.832203 9.569018 2.412707 3.005957 1.786932 0.000000 4.011828 4.005012 3.744904 2.159566 4.480446 2.993355 4.376231 3.389614 1.089654 2.186331 2.936157 3.719190 3.715986 4.882290 4.879805 5.363130 3.142820 3.142564 5.039043 5.038966 0.000000 2.877652 5.718822 5.777605 6.790913 8.280287 8.108262 8.979543 7.046260 5.604312 4.711456 3.472567 2.172880 3.900407 1.093101 3.446390 2.185927 8.613119 8.145155 9.448023 9.851410 5.648511 0.000000 5.718797 2.877639 5.779999 6.789447 8.281165 8.106171 8.978878 7.046789 5.602255 4.711454 3.472570 3.900399 2.172882 3.446386 1.093098 2.185922 8.142504 8.610309 9.850913 9.447081 5.644751 4.358957 0.000000 4.942569 4.942574 6.564198 7.687734 9.240183 9.053998 9.972784 7.956791 6.404041 5.439306 3.965723 3.422208 3.422216 2.173968 2.173971 1.094533 9.313687 9.313553 10.659320 10.659081 6.386381 2.518626 2.518627 0.000000 C11H8Cl2N2S 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 0 263.10209999999984 AuxInfo=1/0/N:16,14,15,7,6,9,12,13,10,11,8,1,2,5,4,3/E:(2,3)(7,8)(12,13)/CRV:1.3,2.3,3.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:24ClClSNN2CCC3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s4;s5s6;s3s4s5;s4;s3s9;s10;s1s11;s2s11;s12;s13;s14s15;s6;s6;s7;s7;s9;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6361650 0.2677017 0.2142785 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= 7750 NPrTT= 38032 LenC2= 6723 LenP2D= 21258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.71D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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. 1 Closed 1 0 1 -1850.38907121500 -1850.23304987802 0.156021336984 -1850.53579268626 -0.302742808237 -1850.56090783256 -0.025115146308 -1850.64650880208 -0.085600969521 -1850.64885859938 -0.002349797298 -1850.65003208513 -0.001173485748 -1850.65022108549 -0.000189000362 -1850.65023712737 -0.000016041881 -1850.65027633214 -0.000039204768 -1850.65027612876 0.000000203384 -1850.65027653471 -0.000000405953 -1850.65027675029 -0.000000215580 -1850.65027684030 -0.000000090010 -1850.65027684307 -0.000000002768 -1850.65027684325 -0.000000000186 -1850.65027684328 -0.000000000023 -1850.65027684330 -0.000000000020 -1850.65027684 18 1.844440722975e+03 -7.115190949246e+03 2.047676485706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216572. IVT= 141322 IEndB= 141322 NGot= 939524096 MDV= 737367725 LenX= 737367725 LenY= 737327284 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= 20100 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206082692. 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= 20100 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= 1.21D-14 1.33D-09 XBig12= 5.11D+02 1.28D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.21D-14 1.33D-09 XBig12= 2.15D+02 3.39D+00. 72 vectors produced by pass 2 Test12= 1.21D-14 1.33D-09 XBig12= 1.12D+00 1.59D-01. 72 vectors produced by pass 3 Test12= 1.21D-14 1.33D-09 XBig12= 1.71D-03 4.85D-03. 67 vectors produced by pass 4 Test12= 1.21D-14 1.33D-09 XBig12= 6.22D-07 9.12D-05. 15 vectors produced by pass 5 Test12= 1.21D-14 1.33D-09 XBig12= 8.01D-11 1.17D-06. 3 vectors produced by pass 6 Test12= 1.21D-14 1.33D-09 XBig12= 1.65D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.255 0.012 150.328 -4.375 -0.041 108.065 443.206 0.026 291.415 -7.971 -0.161 209.668 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1281.900S 2017-10-20T06:46:05.000+02:00 -100.71489 -100.71488 -88.11613 -14.05295 -13.97981 -9.98924 -9.98923 -9.98606 -9.96117 -9.95845 -9.95619 -9.94504 -9.94139 -9.93788 -9.93785 -9.93477 -9.19383 -9.19381 -7.71693 -7.01976 -7.01974 -7.00600 -7.00599 -7.00520 -7.00519 -5.73956 -5.73532 -5.72654 -0.93441 -0.84199 -0.82467 -0.80166 -0.76581 -0.76131 -0.71685 -0.68175 -0.67336 -0.66664 -0.59681 -0.57298 -0.55978 -0.54339 -0.50670 -0.47773 -0.46392 -0.45569 -0.44875 -0.43394 -0.41310 -0.40343 -0.39459 -0.38331 -0.36977 -0.36578 -0.35838 -0.35145 -0.34542 -0.33859 -0.32436 -0.31944 -0.29058 -0.28133 -0.28005 -0.26072 -0.24583 -0.24501 -0.23410 -0.21857 -0.16330 -0.07964 -0.06594 -0.04456 -0.03374 -0.01591 -0.00143 0.00173 0.02015 0.06404 0.07996 0.08853 0.09319 0.10694 0.12065 0.12771 0.12911 0.13267 0.14468 0.17007 0.17956 0.18925 0.19644 0.20140 0.22662 0.22732 0.22927 0.23722 0.24852 0.24969 0.26441 0.28048 0.28381 0.28853 0.30603 0.31624 0.31779 0.32173 0.33553 0.33807 0.34709 0.35517 0.36073 0.37047 0.37318 0.38207 0.39420 0.39765 0.40097 0.40738 0.42623 0.42825 0.44486 0.44659 0.46569 0.47535 0.49387 0.50340 0.51568 0.51951 0.52005 0.55182 0.57834 0.58524 0.60610 0.60703 0.61045 0.63818 0.64665 0.65854 0.68291 0.69470 0.70117 0.71655 0.72671 0.74194 0.75451 0.76337 0.81205 0.84084 0.84900 0.88381 0.89474 0.89846 0.90609 0.92856 0.93980 0.95164 1.01507 1.02006 1.02844 1.05020 1.05575 1.12286 1.14292 1.15458 1.16158 1.19431 1.22500 1.23310 1.28424 1.38552 1.41337 1.53167 5.10358 5.11345 5.20826 5.87257 5.88579 5.89421 5.90568 5.91995 5.92292 7.46820 8.78667 8.85409 22.24335 22.43464 22.47524 22.50992 22.53858 22.54031 22.59831 22.62313 22.64964 22.69669 22.75460 31.45778 31.55643 191.73304 217.68694 217.76504 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 N C C C C C C C C C C C H H H H H H H H -0.019702 -0.019777 0.263766 -0.192206 -0.050451 -0.362742 -0.483186 -0.126431 -0.099791 -0.215425 0.545122 -0.282949 -0.282931 -0.232990 -0.232999 -0.205984 0.239637 0.239627 0.235390 0.235385 0.277145 0.264070 0.264070 0.243352 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 S N N C C C C C C C C C C C -0.019702 -0.019777 0.263766 -0.192206 -0.050451 0.116522 -0.012411 -0.126431 0.177354 -0.215425 0.545122 -0.282949 -0.282931 0.031080 0.031071 0.037368 0.00000 -9.27668474e-01 5.38373529e-03 -1.73105518e+00 2.42254856e+02 1.19441338e-02 1.50328005e+02 -4.37499170e+00 -4.11952265e-02 1.08065372e+02 -19.8480 -0.0015 -0.0013 0.0005 4.2739 6.2399 8.4442 38.3731 53.5691 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 -19.8377 38.3302 53.5624 84.2090 111.5124 113.4681 157.6998 189.3362 194.2950 263.1760 289.3940 292.9868 381.0604 391.1994 403.7703 440.2255 490.6016 510.3119 523.6763 553.6609 589.4081 597.3884 646.7276 721.1702 737.0268 740.6342 779.9509 782.2851 814.4948 817.0449 893.6403 896.2874 901.7222 936.9712 972.2361 1012.8933 1065.2762 1065.9410 1069.0549 1145.0189 1152.3466 1169.4417 1185.8092 1206.4665 1210.7648 1233.9277 1290.7345 1334.8949 1339.5326 1368.0858 1411.4533 1438.6927 1469.0888 1493.3005 1552.1050 1572.7922 1586.6620 1638.0559 2991.2319 3014.9268 3042.5148 3072.6330 3151.3783 3173.2327 3183.8922 3205.6470 7.7202 8.7606 7.1677 1.9724 11.1048 7.5218 16.6033 4.6154 4.2613 14.1574 7.7163 6.2199 6.8131 7.0752 11.7561 5.7167 9.3137 4.8959 5.3173 5.4138 6.5412 4.9482 7.5126 6.4015 9.0319 3.1837 5.5735 1.7799 1.3824 1.1937 1.3638 7.2539 3.9119 6.2148 1.3345 6.5978 3.5175 1.6038 3.0819 2.6793 1.5652 1.1245 1.3479 1.0815 3.1747 1.4142 1.2875 1.7934 8.4170 4.9998 2.2464 3.8714 1.1349 1.0891 6.6095 7.1322 7.9918 8.6421 1.0568 1.0595 1.1093 1.1077 1.0876 1.0931 1.0996 1.0974 0.0018 0.0076 0.0121 0.0082 0.0814 0.0571 0.2433 0.0975 0.0948 0.5777 0.3807 0.3146 0.5829 0.6379 1.1292 0.6527 1.3208 0.7512 0.8591 0.9778 1.3389 1.0404 1.8513 1.9616 2.8906 1.0290 1.9976 0.6418 0.5403 0.4695 0.6417 3.4333 1.8740 3.2146 0.7432 3.9882 2.3518 1.0736 2.0752 2.0696 1.2246 0.9061 1.1167 0.9275 2.7420 1.2686 1.2638 1.8829 8.8984 5.5135 2.6367 4.7212 1.4432 1.4310 9.3812 10.3948 11.8540 13.6624 5.5711 5.6740 6.0500 6.1617 6.3639 6.4849 6.5674 6.6444 3.6066 0.1659 1.5619 0.0400 0.7937 0.4749 0.8517 0.4084 7.7205 0.0716 0.0025 3.5836 5.4005 3.5226 8.0899 0.0125 23.0396 0.0920 0.0083 11.9062 9.1559 2.7152 9.2852 1.3684 90.0225 17.0286 11.2749 43.9390 12.7025 0.0268 0.0023 15.8229 1.7822 14.6728 0.6244 3.5478 7.2802 0.0044 8.6653 16.9816 11.9120 1.1774 14.2422 0.2407 16.4640 60.3237 58.1082 9.7582 6.4243 85.8588 70.5090 2.7410 4.8063 4.4502 44.8236 222.6179 194.5055 134.8937 44.1298 103.2011 5.0867 41.1558 4.6392 0.7288 7.3945 3.4334 17 17 16 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 -0.01 -0.14 -0.01 -0.02 0.14 0.00 0.29 0.00 0.00 -0.18 0.00 0.00 0.19 0.00 0.00 -0.28 0.00 0.00 -0.08 0.00 0.00 0.10 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.07 -0.01 -0.01 0.07 0.01 -0.02 -0.08 -0.01 -0.02 0.08 0.00 -0.02 0.00 -0.01 -0.38 -0.14 0.01 -0.38 0.14 -0.03 -0.11 0.17 0.03 -0.11 -0.17 0.00 -0.43 0.00 0.01 -0.02 -0.13 -0.01 -0.02 0.13 0.00 -0.03 0.00 0.21 0.11 0.01 -0.21 0.11 -0.01 0.00 0.05 0.00 0.00 0.03 0.00 0.00 -0.31 0.00 0.00 -0.16 0.00 0.00 -0.32 0.00 0.00 -0.10 0.00 0.00 0.14 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.09 0.04 0.00 -0.09 0.04 0.00 0.09 -0.06 0.01 -0.09 -0.06 -0.01 0.00 -0.11 0.00 0.14 -0.17 0.01 -0.14 -0.17 -0.01 -0.09 -0.39 -0.04 0.09 -0.39 0.04 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