Gaussian 09 GINC-KIMIK2035 CBGUSER 000096162 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 291.10889999999984 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,6,8,18,17,7,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClClSO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17153.inp" -scrdir="/scratch/" chk=000096162.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096162 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R27 R28 R29 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 4 5 6 7 8 19 20 9 10 11 12 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 1.721 1.7209 1.4531 1.4532 1.7637 1.7684 1.4915 1.0946 1.0946 1.3835 1.3838 1.3948 1.3949 1.3949 1.0856 1.3949 1.0856 1.3949 1.0869 1.395 1.0868 1.395 1.0869 1.395 1.087 1.395 1.0871 1.3949 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 A48 4 4 4 5 5 6 3 3 3 8 8 19 3 3 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 2 2 15 3 3 3 3 3 3 6 6 6 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 18 18 18 5 6 7 6 7 7 8 19 20 19 20 20 9 10 10 11 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 13 14 14 15 16 16 120.1663 108.8059 106.9166 107.8518 107.8882 104.0679 107.9134 108.7657 108.7617 111.4415 111.456 108.4353 119.1975 119.1776 121.6248 120.0024 119.9934 120.0041 119.1938 121.8555 118.949 119.1897 121.9041 118.9042 119.9968 120.747 119.2563 120.0032 120.7364 119.2604 120.0009 119.2055 120.7934 119.9947 119.2078 120.7974 120.0055 119.1967 120.7978 119.9941 119.2025 120.8034 119.9998 120.004 119.9962 120.0034 120.0004 119.9963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 19 19 20 20 3 3 10 10 3 3 9 9 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 1 14 1 14 1 13 1 13 2 16 2 16 2 15 2 15 66.2859 -172.6785 -54.7648 -65.5791 55.4565 173.3701 -179.9965 -58.9609 58.9527 -154.9374 25.1373 -24.3893 155.6854 90.0022 -89.9232 89.9997 -89.9566 -29.3525 150.6911 -150.6444 29.3993 -179.9249 -0.4119 -0.0015 179.5116 179.9306 0.4509 0.0072 -179.4726 -179.9525 0.0862 0.0039 -179.9574 179.9579 -0.0685 0.0016 179.9752 -0.0033 179.8777 -179.5306 0.3504 -0.0081 -179.8797 179.4873 -0.3843 -0.0101 179.9963 179.9518 -0.0418 -0.0008 -179.9977 -179.9748 0.0283 179.9469 0.0022 0.0678 -179.8769 -179.9412 0.0035 -0.0716 179.8731 179.9863 0.0109 -0.0202 -179.9956 -179.9809 -0.0055 0.016 179.9914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 9870 NPrTT= 48610 LenC2= 8156 LenP2D= 25654. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.58D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00788 0.00850 0.00878 0.01640 0.01738 0.02155 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02158 0.02161 0.02181 0.02188 0.02239 0.02278 0.02332 0.03840 0.05194 0.07481 0.08825 0.08863 0.10795 0.12151 0.12530 0.15914 0.15988 0.15993 0.15999 0.15999 0.16000 0.16001 0.16007 0.18123 0.20106 0.21999 0.22000 0.22288 0.23030 0.23217 0.24129 0.24973 0.24982 0.24998 0.25000 0.25290 0.26175 0.32239 0.33466 0.33788 0.34284 0.34349 0.35144 0.35161 0.35164 0.35174 0.35181 0.35197 0.35323 0.35327 0.42270 0.42561 0.42581 0.43054 0.46260 0.46467 0.46467 0.46480 0.46515 0.47367 0.48204 0.48350 0.70707 0.94539 RFO step: Lambda=-5.89500776D-06. 1 2 3 0.00197673 0.00000152 0.00000000 0.00000238 0.00000225 0.00000225 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 R27 R28 R29 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 A45 A46 A47 A48 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 D65 D66 D67 D68 D69 3.43317 3.43773 3.09953 3.09950 3.82901 3.58373 2.80000 2.07851 2.07852 2.65435 2.65433 2.68690 2.68692 2.67135 2.06913 2.67137 2.06911 2.66337 2.06935 2.66336 2.06935 2.66597 2.06610 2.66594 2.06609 2.66361 2.06607 2.66362 2.06607 2.14428 1.86584 1.86812 1.86584 1.86847 1.82826 1.89749 1.76498 1.76463 2.01662 2.01675 1.96435 2.06237 2.06245 2.15735 2.10220 2.10224 2.07814 2.06200 2.10342 2.11718 2.06195 2.10346 2.11719 2.10768 2.09165 2.08379 2.10766 2.09163 2.08383 2.07344 2.10697 2.10275 2.07349 2.10693 2.10273 2.07149 2.10968 2.10199 2.07151 2.10967 2.10199 2.07267 2.07264 2.13780 2.07675 2.07675 2.12968 1.16504 -2.98799 -0.96507 -1.16042 0.96973 2.99265 -3.13948 -1.00933 1.01359 -2.71180 0.38305 -0.38287 2.71198 1.59433 -1.59401 1.55261 -1.55116 -0.41637 2.76304 -2.76196 0.41745 3.11612 0.01080 0.02401 -3.08131 -3.11615 -0.01084 -0.02404 3.08127 -3.12505 0.00447 -0.02075 3.10876 3.12498 -0.00439 0.02069 -3.10869 -0.00391 -3.13709 3.10111 -0.03207 0.00398 3.13710 -3.10104 0.03208 0.00711 -3.14130 -3.12246 0.01231 -0.00698 3.14136 3.12245 -0.01239 3.14011 -0.01541 -0.00988 3.11779 -3.14014 0.01538 0.00991 -3.11776 -3.13579 0.00711 0.01259 -3.12769 3.13573 -0.00717 -0.01258 3.12770 0.00029 0.00038 -0.00123 -0.00125 0.00075 0.00008 -0.00008 0.00003 0.00003 0.00019 0.00020 0.00008 0.00008 -0.00010 0.00007 -0.00011 0.00007 0.00000 0.00003 0.00000 0.00003 0.00008 0.00003 0.00008 0.00003 0.00006 0.00003 0.00006 0.00003 -0.00006 0.00002 0.00004 0.00005 0.00000 -0.00004 0.00001 -0.00003 -0.00002 0.00002 0.00002 -0.00001 0.00006 0.00006 -0.00012 0.00000 0.00000 0.00000 0.00006 -0.00008 0.00002 0.00006 -0.00008 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00005 -0.00001 -0.00002 -0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00040 -0.00050 -0.00073 -0.00076 0.00481 -0.00222 0.00028 0.00023 0.00022 0.00072 0.00074 0.00031 0.00031 -0.00024 0.00022 -0.00024 0.00022 0.00001 0.00013 0.00001 0.00013 0.00042 0.00019 0.00040 0.00020 0.00047 0.00024 0.00048 0.00024 -0.00019 -0.00064 0.00036 -0.00066 0.00018 0.00124 -0.00044 -0.00029 -0.00013 0.00032 0.00032 -0.00004 0.00070 0.00060 -0.00134 0.00017 0.00016 -0.00033 0.00070 -0.00053 -0.00021 0.00069 -0.00057 -0.00016 0.00012 0.00001 -0.00013 0.00012 0.00002 -0.00015 0.00036 -0.00015 -0.00021 0.00037 -0.00015 -0.00022 0.00042 -0.00003 -0.00039 0.00042 -0.00003 -0.00039 0.00039 0.00038 -0.00077 0.00038 0.00038 -0.00075 -0.00059 -0.00055 -0.00072 0.00057 0.00060 0.00044 0.00010 0.00013 -0.00003 0.00012 -0.00066 0.00026 -0.00051 0.00014 -0.00063 -0.00004 0.00005 0.00042 0.00051 -0.00031 -0.00022 -0.00108 0.00015 -0.00032 0.00092 0.00105 -0.00020 0.00028 -0.00096 0.00013 -0.00043 0.00005 -0.00050 -0.00016 0.00039 -0.00008 0.00047 0.00030 0.00052 -0.00095 -0.00073 -0.00024 -0.00046 0.00102 0.00080 0.00002 -0.00007 0.00057 0.00048 0.00004 0.00010 -0.00051 -0.00044 0.00019 -0.00030 -0.00004 -0.00052 -0.00022 0.00027 0.00000 0.00049 -0.00001 -0.00006 0.00008 0.00003 -0.00002 0.00004 -0.00008 -0.00003 0.00057 0.00080 -0.00101 -0.00102 0.00284 0.00021 -0.00089 -0.00015 -0.00014 -0.00002 -0.00001 0.00005 0.00005 -0.00013 0.00003 -0.00014 0.00004 -0.00008 0.00000 -0.00008 0.00000 -0.00011 -0.00004 -0.00009 -0.00004 -0.00012 -0.00006 -0.00012 -0.00006 -0.00046 0.00036 -0.00009 0.00044 -0.00019 0.00002 -0.00059 -0.00074 -0.00076 0.00058 0.00056 0.00045 -0.00006 -0.00002 0.00009 -0.00006 -0.00006 0.00011 -0.00002 -0.00012 0.00019 0.00000 -0.00013 0.00018 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00023 0.00017 0.00006 -0.00025 0.00019 0.00006 -0.00030 0.00020 0.00011 -0.00031 0.00020 0.00010 -0.00020 -0.00019 0.00039 -0.00026 -0.00026 0.00052 -0.00009 -0.00007 -0.00007 -0.00006 -0.00005 -0.00004 -0.00004 -0.00002 -0.00002 0.00021 0.00045 -0.00059 -0.00034 -0.00017 0.00008 -0.00028 0.00019 0.00070 0.00117 -0.00130 -0.00083 0.00129 -0.00030 0.00103 -0.00056 -0.00121 0.00035 -0.00095 0.00061 -0.00045 0.00015 -0.00092 -0.00032 0.00050 -0.00017 0.00098 0.00030 -0.00069 -0.00112 0.00091 0.00048 0.00054 0.00103 -0.00103 -0.00054 0.00022 0.00037 -0.00038 -0.00023 -0.00032 -0.00040 0.00035 0.00026 -0.00042 0.00034 0.00000 0.00077 0.00050 -0.00026 0.00001 -0.00075 -0.00014 0.00046 -0.00029 0.00031 0.00019 -0.00041 0.00027 -0.00033 0.00017 0.00030 -0.00174 -0.00178 0.00764 -0.00201 -0.00061 0.00009 0.00008 0.00071 0.00073 0.00036 0.00036 -0.00037 0.00025 -0.00038 0.00026 -0.00007 0.00013 -0.00007 0.00013 0.00031 0.00016 0.00031 0.00015 0.00035 0.00018 0.00035 0.00018 -0.00065 -0.00029 0.00027 -0.00023 -0.00002 0.00126 -0.00103 -0.00103 -0.00089 0.00091 0.00089 0.00041 0.00064 0.00059 -0.00125 0.00011 0.00009 -0.00022 0.00068 -0.00065 -0.00002 0.00069 -0.00070 0.00002 0.00010 -0.00001 -0.00009 0.00010 0.00000 -0.00010 0.00013 0.00003 -0.00015 0.00012 0.00004 -0.00015 0.00011 0.00017 -0.00029 0.00011 0.00017 -0.00029 0.00019 0.00019 -0.00038 0.00012 0.00011 -0.00023 -0.00068 -0.00063 -0.00079 0.00050 0.00056 0.00040 0.00006 0.00011 -0.00005 0.00032 -0.00021 -0.00032 -0.00085 -0.00002 -0.00055 -0.00032 0.00024 0.00112 0.00168 -0.00160 -0.00104 0.00021 -0.00015 0.00072 0.00035 -0.00017 0.00016 -0.00067 -0.00035 -0.00032 -0.00027 -0.00088 -0.00082 0.00035 0.00022 0.00090 0.00078 -0.00040 -0.00060 -0.00004 -0.00024 0.00030 0.00057 -0.00001 0.00026 0.00024 0.00030 0.00019 0.00025 -0.00029 -0.00030 -0.00016 -0.00018 -0.00024 0.00004 -0.00004 0.00024 0.00029 0.00001 0.00002 -0.00026 -0.00015 0.00039 -0.00021 0.00033 0.00017 -0.00037 0.00019 -0.00036 3.43334 3.43803 3.09780 3.09772 3.83666 3.58173 2.79939 2.07860 2.07860 2.65506 2.65506 2.68725 2.68728 2.67097 2.06939 2.67098 2.06938 2.66330 2.06948 2.66329 2.06948 2.66628 2.06625 2.66626 2.06624 2.66396 2.06625 2.66397 2.06625 2.14363 1.86555 1.86839 1.86562 1.86845 1.82952 1.89646 1.76395 1.76374 2.01754 2.01764 1.96476 2.06301 2.06303 2.15610 2.10231 2.10233 2.07792 2.06268 2.10277 2.11716 2.06264 2.10276 2.11721 2.10778 2.09164 2.08370 2.10776 2.09163 2.08373 2.07357 2.10699 2.10260 2.07361 2.10697 2.10258 2.07161 2.10985 2.10171 2.07162 2.10984 2.10170 2.07286 2.07283 2.13742 2.07687 2.07686 2.12945 1.16436 -2.98862 -0.96586 -1.15992 0.97029 2.99305 -3.13943 -1.00922 1.01354 -2.71147 0.38284 -0.38319 2.71112 1.59431 -1.59456 1.55229 -1.55092 -0.41525 2.76472 -2.76356 0.41641 3.11633 0.01065 0.02473 -3.08096 -3.11632 -0.01068 -0.02471 3.08092 -3.12537 0.00419 -0.02163 3.10794 3.12533 -0.00417 0.02158 -3.10791 -0.00431 -3.13769 3.10107 -0.03231 0.00428 3.13767 -3.10105 0.03234 0.00735 -3.14100 -3.12227 0.01256 -0.00727 3.14106 3.12229 -0.01257 3.13987 -0.01537 -0.00992 3.11803 -3.13985 0.01538 0.00992 -3.11803 -3.13594 0.00751 0.01238 -3.12736 3.13590 -0.00755 -0.01239 3.12734 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001250 0.000168 0.008494 0.001976 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.119544e-06 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 R27 R28 R29 1 2 3 3 3 3 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 4 5 6 7 8 19 20 9 10 11 12 13 21 14 22 15 23 16 24 17 25 17 26 18 27 18 28 1.8168 1.8192 1.6402 1.6402 2.0262 1.8964 1.4817 1.0999 1.0999 1.4046 1.4046 1.4218 1.4219 1.4136 1.0949 1.4136 1.0949 1.4094 1.0951 1.4094 1.0951 1.4108 1.0933 1.4108 1.0933 1.4095 1.0933 1.4095 1.0933 -DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0012|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 4 5 5 6 3 3 3 8 8 19 3 3 9 6 6 11 7 7 13 7 7 14 8 8 15 8 8 16 9 9 17 10 10 17 11 11 18 12 12 18 1 1 13 2 2 15 3 3 3 3 3 3 6 6 6 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 18 18 18 5 6 7 6 7 7 8 19 20 19 20 20 9 10 10 11 12 12 13 21 21 14 22 22 15 23 23 16 24 24 17 25 25 17 26 26 18 27 27 18 28 28 13 14 14 15 16 16 122.8584 106.905 107.0352 106.9049 107.0555 104.7516 108.7179 101.1258 101.1057 115.544 115.5512 112.549 118.1651 118.1695 123.607 120.4472 120.4495 119.0685 118.1441 120.517 121.3054 118.1413 120.5193 121.3058 120.7613 119.8426 119.3925 120.7601 119.8415 119.3948 118.7993 120.7202 120.4787 118.8021 120.7184 120.4777 118.6877 120.8758 120.4354 118.6887 120.8751 120.4351 118.7554 118.7533 122.4867 118.9892 118.9891 122.0217 -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 = 0.0001|-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 = -0.0001|-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 = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 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 D65 D66 D67 D68 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 3 3 19 19 20 20 3 3 10 10 3 3 9 9 6 6 12 12 6 6 11 11 7 7 21 21 7 7 22 22 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 11 11 27 27 12 12 28 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 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 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 8 19 20 8 19 20 8 19 20 9 10 9 10 9 10 11 12 11 12 11 12 13 21 13 21 14 22 14 22 15 23 15 23 16 24 16 24 17 25 17 25 17 26 17 26 18 27 18 27 18 28 18 28 1 14 1 14 1 13 1 13 2 16 2 16 2 15 2 66.752 -171.1994 -55.2945 -66.4872 55.5614 171.4663 -179.879 -57.8305 58.0745 -155.3746 21.9469 -21.9367 155.3848 91.3485 -91.33 88.9582 -88.8752 -23.856 158.3106 -158.2485 23.9182 178.5405 0.6186 1.3758 -176.5461 -178.5422 -0.6208 -1.3776 176.5438 -179.0521 0.2559 -1.189 178.119 179.0483 -0.2517 1.1853 -178.1147 -0.2243 -179.7421 177.6804 -1.8374 0.228 179.7426 -177.6763 1.8383 0.4072 -179.9834 -178.9039 0.7055 -0.3999 179.9868 178.9032 -0.7101 179.9148 -0.8829 -0.5662 178.6361 -179.9166 0.881 0.5675 -178.6348 -179.6676 0.4075 0.7212 -179.2037 179.664 -0.4111 -0.721 -DE/DX = 0.0|-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|-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 0 0 0 0 291.10889999999984 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,6,8,18,17,7,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClClSO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.847601 0.000000 6.256563 6.755630 0.000000 6.822987 6.693854 1.453104 0.000000 6.844760 6.665699 1.453226 2.519062 0.000000 6.899122 6.002232 1.763746 2.621962 2.606559 0.000000 4.488164 8.453624 1.768400 2.595032 2.611100 2.784658 0.000000 8.370271 4.510688 2.637006 3.094711 3.069628 1.491544 4.106183 0.000000 4.000110 9.188468 2.725494 3.827250 2.946024 3.554468 1.383504 4.873317 0.000000 4.000193 9.187834 2.725442 2.926486 3.842689 3.553591 1.383770 4.872598 2.415906 0.000000 9.140644 4.000126 3.425845 4.107184 3.254943 2.500125 4.909608 1.394776 5.386489 5.902809 0.000000 9.140391 4.000018 3.425391 3.283207 4.083682 2.500139 4.909323 1.394924 5.903159 5.385399 2.416002 0.000000 2.703405 10.539736 4.023655 4.958883 4.322943 4.752499 2.396300 6.152438 1.394852 2.789727 6.712576 7.133829 0.000000 2.703485 10.539285 4.023705 4.301989 4.977566 4.751966 2.396543 6.151983 2.789807 1.394926 7.133693 6.711765 2.416106 0.000000 10.513236 2.703391 4.615035 5.036167 4.361206 3.781892 6.211998 2.415873 6.736300 7.155784 1.394878 2.789697 8.081125 8.434117 0.000000 10.513138 2.703266 4.614877 4.390323 5.010378 3.782056 6.211926 2.416150 7.156328 6.735457 2.789947 1.394960 8.434446 8.080502 2.416102 0.000000 1.720994 11.154028 4.535571 5.149842 5.170794 5.249813 2.767171 6.700929 2.416052 2.416064 7.483154 7.482849 1.394952 1.394980 8.842195 8.842068 0.000000 11.136319 1.720866 5.106866 5.154342 5.126012 4.281366 6.769953 2.789822 7.515230 7.514548 2.416185 2.416029 8.851382 8.850907 1.395015 1.394912 9.448733 0.000000 6.679643 6.483259 2.356088 3.531709 2.814676 1.094617 2.943466 2.148613 3.288587 3.885619 2.656175 3.368570 4.422457 4.882922 4.028012 4.529700 5.106167 4.791348 0.000000 6.679336 6.483367 2.356033 2.828351 3.520812 1.094617 2.943331 2.148792 3.886339 3.287180 3.368501 2.656529 4.883257 4.421423 4.529531 4.028392 5.105843 4.791439 1.776002 0.000000 4.845846 8.863525 2.886868 4.184461 2.594246 3.614811 2.162890 4.755680 1.085630 3.406616 4.985450 5.939529 2.142460 3.875286 6.305117 7.083796 3.392646 7.240077 3.163663 4.203821 0.000000 4.845486 8.862969 2.887534 2.578168 4.196528 3.613662 2.163611 4.754874 3.406868 1.085605 5.939197 4.984164 3.875167 2.142022 7.083309 6.304173 3.392339 7.239407 4.202683 3.161494 4.316113 0.000000 8.803185 4.850187 3.508845 4.498983 3.035725 2.719873 4.775480 2.162576 4.970847 5.926248 1.086872 3.405929 6.267008 7.049027 2.146816 3.876753 7.194878 3.396061 2.468130 3.708267 4.393808 6.157148 0.000000 8.802444 4.850095 3.507665 3.060848 4.479740 2.719609 4.774610 2.162514 5.925970 4.969104 3.405741 1.086770 7.048574 6.265608 3.876403 2.146850 7.194019 3.395865 3.708235 2.468453 6.156838 4.391677 4.312303 0.000000 2.866469 11.199562 4.871767 5.913985 4.931340 5.529787 3.377960 6.886431 2.146275 3.876557 7.285268 7.968198 1.086907 3.406386 8.648539 9.231306 2.163253 9.532577 5.040288 5.749973 2.450688 4.962036 6.703021 7.969922 0.000000 2.866695 11.198808 4.871886 4.910641 5.932006 5.528989 3.378337 6.885719 3.876736 2.146447 7.967796 7.284159 3.406501 1.087006 9.230698 8.647591 2.163402 9.531797 5.749326 5.038861 4.962253 2.450093 7.970115 6.701333 4.313711 0.000000 11.180367 2.866662 5.399009 5.932809 4.903938 4.645232 6.950620 3.395546 7.315877 7.995890 2.146347 3.876701 8.655928 9.237965 1.087081 3.406564 9.530776 2.163499 4.715874 5.468278 6.748283 8.009342 2.456340 4.963438 9.120218 10.088274 0.000000 11.179992 2.866549 5.398557 4.932135 5.908374 4.645274 6.950293 3.395718 7.996100 7.314770 3.876817 2.146373 9.237973 8.655020 3.406491 1.086947 9.530354 2.163354 5.468378 4.716222 8.009440 6.747059 4.963654 2.456471 10.088545 9.118979 4.313904 0.000000 1.4315095 0.1038641 0.1016326 -9.99039 -9.96793 -9.95106 -9.94681 -9.94645 -9.94641 -9.94332 -9.94330 -9.93452 -9.92205 -9.92195 -9.92117 -9.92112 -9.21173 -9.19337 -7.91948 -7.03714 -7.02371 -7.02286 -7.01868 -7.00531 -7.00460 -5.93943 -5.93604 -5.93449 -1.08469 -0.96311 -0.85962 -0.83884 -0.81495 -0.80025 -0.75678 -0.72545 -0.72185 -0.70191 -0.66797 -0.61572 -0.59932 -0.57828 -0.56152 -0.54326 -0.52352 -0.48054 -0.47426 -0.46874 -0.45912 -0.44375 -0.43378 -0.42486 -0.41801 -0.41122 -0.40084 -0.39610 -0.39016 -0.37660 -0.37558 -0.36705 -0.35120 -0.34203 -0.32815 -0.32738 -0.30886 -0.29430 -0.27646 -0.27516 -0.27191 -0.26328 -0.25812 -0.25442 -0.24778 -0.24447 -0.22385 -0.08398 -0.07528 -0.05634 -0.05280 0.00013 0.01764 0.02504 0.03734 0.04218 0.06662 0.07171 0.08944 0.10026 0.10396 0.10593 0.11136 0.12503 0.12840 0.14244 0.14318 0.15860 0.15939 0.17498 0.18206 0.18890 0.19152 0.20739 0.22068 0.24483 0.25672 0.26762 0.27612 0.27985 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10.901655 2.789540 4.816306 4.590746 5.304018 3.816375 6.514318 2.461278 7.453421 7.034486 2.833784 1.409391 8.750860 8.397235 2.465854 0.000000 1.816754 11.520167 4.651898 5.358938 5.359340 5.550396 2.755797 6.978096 2.431059 2.431093 7.770672 7.773366 1.410770 1.410757 9.135235 9.137520 0.000000 11.506200 1.819167 5.286625 5.365052 5.359924 4.294836 7.054373 2.813288 7.792846 7.795577 2.424952 2.424965 9.147556 9.149872 1.409522 1.409525 9.724717 0.000000 6.977773 6.666352 2.485049 3.787934 3.014185 1.099903 3.134675 2.193328 3.493656 4.089951 2.725052 3.451347 4.650428 5.113124 4.120307 4.635714 5.315721 4.875092 0.000000 6.981052 6.666506 2.484742 3.011705 3.788014 1.099904 3.136629 2.193414 4.092986 3.494992 3.451235 2.725427 5.116604 4.652530 4.635690 4.120621 5.318783 4.875238 1.829594 0.000000 4.976920 9.189768 2.947280 4.412914 2.637496 3.884096 2.175728 5.009217 1.094937 3.458061 5.256350 6.188252 2.192189 3.943956 6.569886 7.341156 3.435402 7.482605 3.351480 4.381322 0.000000 4.976888 9.195661 2.947416 2.637215 4.413237 3.883890 2.175736 5.011673 3.458070 1.094928 6.190197 5.261238 3.944005 2.192196 7.344557 6.575720 3.435418 7.487657 4.378367 3.351420 4.345687 0.000000 9.162705 4.957546 3.690629 4.799534 3.236245 2.737274 5.044365 2.184117 5.247053 6.190718 1.095055 3.445139 6.559687 7.335708 2.168056 3.928684 7.464225 3.417721 2.514301 3.779766 4.660492 6.376962 0.000000 9.168537 4.957570 3.688995 3.235074 4.794298 2.737314 5.046622 2.184118 6.192260 5.251872 3.445128 1.095055 7.338818 6.565531 3.928704 2.168079 7.469162 3.417746 3.780015 2.514877 6.376605 4.666071 4.353104 0.000000 2.912893 11.610791 5.027716 6.203509 5.094042 5.865670 3.418655 7.206242 2.184665 3.943160 7.622872 8.295559 1.093331 3.458445 8.988790 9.569255 2.179529 9.854613 5.292993 6.000851 2.541252 5.037021 7.030868 8.273455 0.000000 2.912813 11.615418 5.027756 5.093671 6.203875 5.865469 3.418612 7.207894 3.943097 2.184652 8.295344 7.627951 3.458437 1.093327 9.570410 8.994511 2.179504 9.858406 5.997049 5.294663 5.036969 2.541233 8.270806 7.037892 4.352225 0.000000 11.582117 2.918044 5.603146 6.212674 5.100643 4.700842 7.260552 3.455986 7.623854 8.302438 2.182490 3.927025 8.983698 9.565766 1.093318 3.452216 9.838644 2.177933 4.829957 5.593357 7.033268 8.272663 2.507979 5.021855 9.482155 10.435945 0.000000 11.586733 2.918039 5.602055 5.103027 6.206019 4.700868 7.262113 3.455980 8.302039 7.628846 3.927002 2.182480 9.566808 8.989390 3.452212 1.093317 9.842389 2.177932 5.593453 4.830361 8.269648 7.040171 5.021832 2.508002 10.435879 9.489744 4.348368 0.000000 1.2697115 0.0961692 0.0942603 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= 200 200 200 200 200 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9870 NPrTT= 48610 LenC2= 8025 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1968.09630342233 -1968.10852751458 -0.012224092251 -1968.55279969451 -0.444272179930 -1968.58651402762 -0.033714333112 -1968.67072077354 -0.084206745919 -1968.67670018722 -0.005979413685 -1968.67750340007 -0.000803212849 -1968.67757244850 -0.000069048424 -1968.67757546317 -0.000003014671 -1968.67751861424 0.000056848925 -1968.67751741607 0.000001198173 -1968.67751925387 -0.000001837799 -1968.67751934540 -0.000000091537 -1968.67751941446 -0.000000069053 -1968.67751941627 -0.000000001808 -1968.67751941639 -0.000000000129 -1968.67751941644 -0.000000000049 -1968.67751941639 0.000000000051 -1968.67751942 18 1.964228185806e+03 -7.813596450094e+03 2.297650330221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.87589903e-01 4.46057968e-03 1.79128604e+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 25 26 27 28 17 17 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.041377702 0.000018407 0.009943279 0.044449181 -0.000015987 -0.007341553 -0.066582191 0.000400710 0.091900788 0.038965852 -0.160989689 -0.082117459 0.040174515 0.160416856 -0.081812317 0.028302227 -0.000880199 0.054724452 -0.023186722 0.000897077 0.010582695 -0.010514605 -0.000117364 0.008313898 -0.003192007 0.014361589 0.002274349 -0.003155676 -0.014427295 0.002302778 0.001862742 0.008626657 0.000522527 0.001856691 -0.008447893 0.000501518 -0.004359395 0.013053281 0.000593912 -0.004212265 -0.012938534 0.000679963 0.003622240 0.013510994 -0.000762893 0.003475457 -0.013481538 -0.000756396 0.026117237 0.000025935 -0.006560935 -0.029141176 0.000063281 0.004517623 -0.003811230 0.003984852 -0.000396972 -0.003665753 -0.004015164 -0.000064812 0.005187447 0.004124728 -0.003275857 0.005205560 -0.004018262 -0.003349997 -0.003168074 0.004170175 -0.000315689 -0.003178152 -0.004295410 -0.000242367 -0.004145933 0.003494163 0.000849196 -0.004085239 -0.003432402 0.000866742 0.004260034 0.003459976 -0.000789600 0.004296937 -0.003548945 -0.000786873 0.160989689 0.033250972 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1968.76316031251 -1968.76338612570 -0.000225813193 -1968.76333733137 0.000048794329 -1968.76340187705 -0.000064545672 -1968.76340388368 -0.000002006638 -1968.76330932195 0.000094561732 -1968.76330771507 0.000001606883 -1968.76330967170 -0.000001956631 -1968.76330979157 -0.000000119875 -1968.76330986808 -0.000000076504 -1968.76330987159 -0.000000003514 -1968.76330987179 -0.000000000193 -1968.76330987188 -0.000000000096 -1968.76330987188 0.000000000005 -1968.76330987 14 1.961910066072e+03 -7.676312695594e+03 2.230829487344e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399622. IVT= 171822 IEndB= 171822 NGot= 939524096 MDV= 621819675 LenX= 621819675 LenY= 621769058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V -100.726349 -100.712589 -88.285741 -18.764796 -18.764779 -9.999400 -9.982582 -9.973107 -9.965659 -9.955896 -9.955867 -9.953446 -9.953430 -9.946615 -9.935057 -9.935028 -9.933965 -9.933953 -9.205349 -9.191618 -7.878269 -7.031228 -7.017406 -7.017371 -7.016863 -7.003751 -7.003199 -5.898325 -5.896475 -5.894767 -0.962799 -0.875293 -0.842058 -0.824769 -0.795241 -0.783994 -0.731980 -0.725430 -0.712028 -0.705389 -0.659708 -0.616341 -0.598728 -0.580198 -0.561341 -0.547035 -0.501194 -0.480813 -0.462319 -0.456602 -0.451570 -0.435538 -0.434506 -0.422675 -0.419684 -0.408702 -0.400516 -0.399367 -0.382285 -0.380993 -0.367437 -0.362077 -0.354807 -0.343552 -0.331742 -0.321068 -0.303250 -0.291108 -0.277488 -0.272242 -0.256232 -0.254870 -0.254539 -0.242413 -0.239993 -0.238899 -0.222310 -0.104134 -0.091750 -0.082696 -0.062894 -0.051362 -0.035949 -0.022633 -0.019748 -0.009881 0.008854 0.058053 0.061942 0.083209 0.089544 0.093195 0.111235 0.118661 0.122529 0.130762 0.135831 0.146198 0.147225 0.156541 0.175213 0.182091 0.183060 0.197974 0.207157 0.235819 0.250654 0.258868 0.270652 0.273561 0.273712 0.289487 0.301570 0.301931 0.308181 0.312544 0.317635 0.322544 0.325191 0.336188 0.340758 0.342117 0.349781 0.359419 0.366017 0.367063 0.376203 0.378139 0.381075 0.382034 0.393510 0.400015 0.405004 0.411373 0.412460 0.430825 0.436491 0.461792 0.476584 0.487007 0.498801 0.501896 0.510910 0.570165 0.571484 0.577128 0.586391 0.600941 0.606337 0.616158 0.633275 0.641057 0.664972 0.666597 0.671489 0.679271 0.681178 0.702102 0.713986 0.729190 0.742431 0.749064 0.762633 0.780669 0.798437 0.801016 0.829387 0.854945 0.878146 0.884535 0.890949 0.929406 0.940430 0.950631 0.952809 0.963791 0.982302 1.005900 1.015296 1.024868 1.071915 1.085900 1.121883 1.138595 1.181748 1.184970 1.191612 1.287610 1.289635 1.330374 1.410840 1.421630 1.438843 1.507795 5.077169 5.150497 5.156339 5.852105 5.865554 5.883972 5.886699 5.896925 5.900660 7.366946 8.780580 8.793880 22.224689 22.274774 22.471306 22.483932 22.529768 22.544718 22.573862 22.591083 22.639322 22.649048 22.667989 22.733322 22.751567 41.428073 41.436490 191.610200 217.679962 217.695035 137.016875 137.016880 121.097896 29.119432 29.119439 15.956774 15.956677 15.953450 15.954548 15.953419 15.956230 15.954179 15.955831 15.955456 15.953743 15.956039 15.954189 15.955377 21.398092 21.398060 18.405142 20.478918 20.497554 20.479026 20.497806 20.497421 20.497693 17.467145 17.472825 17.476010 2.583954 2.842612 1.809322 1.818227 2.329382 2.165372 2.031562 1.633027 2.124225 1.619071 2.189056 2.255894 1.495817 1.441556 1.740475 1.576187 1.573566 1.301694 1.371378 1.286944 1.707241 1.629125 1.489024 1.193490 1.914687 1.489098 1.526918 1.648454 1.113115 1.962231 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0.67500 -2.53581 -0.29851 -0.02311 0.10080 0.00857 -0.00247 0.00334 0.00252 -0.00226 -0.08711 0.03760 -0.01520 -0.02137 -0.25066 -0.03526 -0.05928 -0.03450 -0.07611 -0.02069 0.14163 -0.03700 0.00981 0.00852 0.00433 -0.00916 0.00221 0.08126 0.00602 -0.00481 -0.00240 -0.00422 -0.05133 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22401 0.97469 1.01028 1.09064 0.92828 1.78262 1.80356 1.80122 0.22880 0.22707 0.22785 0.66808 0.93553 0.89924 0.57004 0.96274 0.94949 0.74384 1.22402 0.97463 1.01035 1.08935 0.92770 1.78251 1.80348 1.80149 0.22882 0.22715 0.22789 0.66637 0.93380 0.90204 0.57210 0.96700 0.95897 0.74106 1.22733 0.97819 1.00518 1.13538 0.62511 1.79720 1.79583 1.79788 0.20988 0.20790 0.20978 0.69518 0.69958 0.70240 0.53617 0.24550 0.49399 1.13287 0.85891 0.97915 1.01646 1.22677 0.87303 1.15617 0.50051 0.32856 0.46944 1.13287 0.85891 0.97917 1.01646 1.22641 0.87468 1.15485 0.50030 0.32949 0.46870 1.17441 0.81395 0.72678 0.83001 0.88444 0.96835 0.76362 0.12724 0.33210 0.15700 1.17445 0.81392 0.74677 0.58213 0.79793 0.94253 0.82993 -0.02234 -0.04009 0.23242 1.17435 0.81406 0.75405 0.36597 0.87648 0.92169 0.80571 -0.17809 -0.26693 0.19543 1.17440 0.81406 0.75664 0.54022 0.90672 0.94657 0.75692 0.01797 0.13104 0.20064 1.17440 0.81406 0.75665 0.54018 0.90658 0.94682 0.75681 0.01740 0.13178 0.20039 1.17442 0.81404 0.75797 0.55041 0.91367 0.93569 0.75159 0.06590 0.14263 0.22749 1.17442 0.81404 0.75796 0.55044 0.91362 0.93575 0.75159 0.06571 0.14282 0.22750 1.17439 0.81410 0.75578 0.52122 0.90528 0.93157 0.77529 0.01999 0.07499 0.21185 1.17439 0.81410 0.75578 0.52123 0.90541 0.93139 0.77535 0.02055 0.07415 0.21213 1.17438 0.81409 0.75477 0.51749 0.91469 0.92811 0.77541 0.02906 0.07315 0.22043 1.17438 0.81409 0.75477 0.51750 0.91477 0.92804 0.77539 0.02935 0.07289 0.22040 1.17453 0.81399 0.75555 0.63591 0.76219 0.95567 0.80900 -0.02758 -0.00850 0.23184 1.17453 0.81398 0.75448 0.64550 0.75651 0.95820 0.81063 -0.03440 -0.01487 0.23681 0.50696 0.21833 0.50695 0.21825 0.50557 0.20078 0.50557 0.20078 0.51324 0.23988 0.51323 0.23972 0.50945 0.22137 0.50945 0.22137 0.51074 0.22932 0.51074 0.22932 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 25 26 27 28 Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H H H -0.027981 -0.041488 0.896465 -0.541876 -0.541841 -0.777905 -0.057644 0.537278 -0.245189 -0.245069 -0.333797 -0.333853 -0.184460 -0.184461 -0.201590 -0.201587 -0.102607 -0.101380 0.274709 0.274802 0.293646 0.293650 0.246878 0.247053 0.269183 0.269184 0.259934 0.259944 0.00000 -8.18860588e-01 4.41613173e-03 1.86637254e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0813 0.0112 4.7438 5.1804 -133.8246 -115.5792 -137.2372 -0.0011 2.2197 -0.0434 -4.9442 13.3011 -8.3569 -0.0011 2.2197 -0.0434 -24.2348 0.0605 11.9223 -1.4035 -0.2417 -8.3769 1.2463 -0.0643 17.5833 0.0973 -13171.0067 -712.0732 -521.0941 1.7938 139.6658 1.2629 -0.4894 114.2051 -0.0466 -1940.3787 -2221.3631 -243.3267 -0.5040 42.2381 0.4781 0 -1968.7633099 5.913E-9 3.015E-4 -3.6759151,9.8890373,-6.2131222,-0.0007903,1.6503007,-0.0322895 C01 [X(C13H10Cl2O2S1)] -0.8188606 0.0044161 1.8663725 @ -0.000278442 0.000000895 0.000069403 0.000367968 -0.000000312 -0.000074383 0.000135675 -0.000002715 -0.001673595 -0.000199257 0.001114546 0.000492583 -0.000234258 -0.001123138 0.000499479 0.000555141 -0.000008344 0.000651022 0.000328437 0.000023731 0.000017744 -0.000163378 -0.000000234 0.000061246 -0.000372018 0.000047788 0.000039947 -0.000386684 -0.000047852 0.000043903 0.000051792 0.000005082 -0.000027506 0.000049248 -0.000004183 -0.000030552 0.000148932 0.000093878 -0.000031190 0.000151349 -0.000100482 -0.000035316 -0.000036891 0.000094692 0.000005581 -0.000037521 -0.000096933 0.000009745 0.000243277 0.000001738 -0.000078771 -0.000369406 0.000001284 0.000097537 -0.000049441 0.000012443 0.000003174 -0.000045837 -0.000010715 0.000006312 0.000071514 0.000033227 -0.000025697 0.000075672 -0.000035015 -0.000024967 -0.000015076 0.000030157 -0.000013400 -0.000014093 -0.000031106 -0.000011411 -0.000027710 0.000014266 0.000016622 -0.000028226 -0.000012531 0.000016976 0.000039584 0.000010984 -0.000001967 0.000039652 -0.000011151 -0.000002520 291.10889999999984 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,6,8,18,17,7,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClClSO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000096162 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10Cl2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 291.10889999999984 0 1 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,6,8,18,17,7,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClClSO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14412.inp" -scrdir="/scratch/" chk=000096162-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 000096162 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 35 35 32 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.001659 0.000297 0.013679 0.003697 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.241693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.8098278476 224 508 224 77 77 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 28 28 28 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 0 0 0 0 291.10889999999984 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,6,8,18,17,7,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClClSO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.309460 0.000000 6.468622 7.013205 0.000000 7.114713 6.958531 1.640202 0.000000 7.115145 6.952904 1.640185 2.880923 0.000000 7.282488 6.114000 2.026225 2.954430 2.954416 0.000000 4.572546 8.825431 1.896430 2.847670 2.848028 3.107879 0.000000 8.734934 4.632418 2.868433 3.400884 3.398126 1.481695 4.403138 0.000000 4.100368 9.552883 2.843252 4.094471 3.103952 3.865861 1.404622 5.160645 0.000000 4.100370 9.556082 2.843306 3.103570 4.094818 3.865710 1.404610 5.161970 2.475867 0.000000 9.518316 4.099132 3.638155 4.410750 3.516433 2.520360 5.207542 1.421844 5.681427 6.194211 0.000000 9.521498 4.099138 3.637256 3.518151 4.405753 2.520400 5.208801 1.421858 6.194116 5.685038 2.451079 0.000000 2.785114 10.924582 4.161233 5.226110 4.493306 5.075364 2.417529 6.452225 1.413616 2.850031 7.022175 7.443693 0.000000 2.785073 10.927370 4.161258 4.492918 5.226481 5.075224 2.417493 6.453266 2.849972 1.413627 7.442760 7.026138 2.473551 0.000000 10.898876 2.789540 4.817029 5.309935 4.587511 3.816357 6.513334 2.461283 7.030555 7.454490 1.409394 2.833805 8.393064 8.750904 0.000000 10.901656 2.789540 4.816307 4.590746 5.304018 3.816375 6.514319 2.461278 7.453421 7.034486 2.833783 1.409392 8.750860 8.397235 2.465854 0.000000 1.816755 11.520167 4.651898 5.358937 5.359340 5.550396 2.755796 6.978096 2.431060 2.431093 7.770672 7.773366 1.410770 1.410757 9.135234 9.137520 0.000000 11.506200 1.819167 5.286626 5.365052 5.359924 4.294836 7.054373 2.813288 7.792846 7.795578 2.424952 2.424966 9.147556 9.149872 1.409522 1.409526 9.724717 0.000000 6.977773 6.666352 2.485049 3.787933 3.014185 1.099902 3.134675 2.193328 3.493655 4.089952 2.725053 3.451347 4.650428 5.113124 4.120307 4.635714 5.315721 4.875092 0.000000 6.981052 6.666506 2.484741 3.011704 3.788013 1.099904 3.136628 2.193414 4.092986 3.494993 3.451235 2.725426 5.116604 4.652530 4.635690 4.120621 5.318783 4.875238 1.829594 0.000000 4.976921 9.189767 2.947279 4.412913 2.637496 3.884096 2.175728 5.009217 1.094936 3.458061 5.256350 6.188252 2.192189 3.943956 6.569886 7.341156 3.435402 7.482605 3.351480 4.381322 0.000000 4.976887 9.195661 2.947416 2.637215 4.413237 3.883890 2.175735 5.011673 3.458070 1.094928 6.190197 5.261238 3.944005 2.192195 7.344557 6.575721 3.435417 7.487657 4.378367 3.351419 4.345686 0.000000 9.162705 4.957547 3.690629 4.799533 3.236245 2.737274 5.044365 2.184118 5.247052 6.190718 1.095056 3.445140 6.559687 7.335708 2.168057 3.928684 7.464224 3.417721 2.514301 3.779766 4.660492 6.376962 0.000000 9.168538 4.957569 3.688996 3.235074 4.794298 2.737314 5.046622 2.184118 6.192260 5.251873 3.445128 1.095054 7.338819 6.565532 3.928704 2.168079 7.469162 3.417746 3.780016 2.514878 6.376606 4.666072 4.353105 0.000000 2.912894 11.610791 5.027715 6.203509 5.094042 5.865671 3.418655 7.206242 2.184665 3.943160 7.622872 8.295559 1.093330 3.458445 8.988790 9.569255 2.179529 9.854613 5.292993 6.000851 2.541252 5.037021 7.030868 8.273455 0.000000 2.912813 11.615419 5.027756 5.093671 6.203876 5.865470 3.418612 7.207894 3.943098 2.184652 8.295344 7.627951 3.458438 1.093328 9.570410 8.994511 2.179504 9.858407 5.997049 5.294663 5.036969 2.541232 8.270806 7.037893 4.352226 0.000000 11.582117 2.918044 5.603146 6.212673 5.100643 4.700841 7.260552 3.455986 7.623854 8.302438 2.182491 3.927025 8.983697 9.565766 1.093319 3.452216 9.838644 2.177933 4.829957 5.593357 7.033268 8.272663 2.507979 5.021855 9.482155 10.435945 0.000000 11.586733 2.918039 5.602055 5.103026 6.206018 4.700868 7.262112 3.455980 8.302039 7.628846 3.927002 2.182480 9.566808 8.989390 3.452212 1.093317 9.842389 2.177932 5.593453 4.830361 8.269647 7.040171 5.021833 2.508002 10.435879 9.489744 4.348368 0.000000 C13H10Cl2O2S 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 0 0 0 0 291.10889999999984 AuxInfo=1/0/N:11,12,15,16,13,14,9,10,6,8,18,17,7,2,1,4,5,3/E:(1,2)(3,4)(5,6)(7,8)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:28ClClSO1O1CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;s8;s8;s9;s10;s11;s12;s1s13s14;s2s15s16;s6;s6;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2697116 0.0961692 0.0942603 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= 9870 NPrTT= 48610 LenC2= 8025 LenP2D= 24960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.18D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 199 199 199 199 199 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1968.16108990058 -1967.73132796865 0.429761931930 -1968.38535342505 -0.654025456409 -1968.48577334666 -0.100419921609 -1968.75333340514 -0.267560058475 -1968.75420586433 -0.000872459187 -1968.76308467611 -0.008878811784 -1968.76325224131 -0.000167565205 -1968.76336608723 -0.000113845912 -1968.76338490158 -0.000018814351 -1968.76331742917 0.000067472406 -1968.76331694566 0.000000483516 -1968.76331767841 -0.000000732754 -1968.76331798164 -0.000000303231 -1968.76331805237 -0.000000070730 -1968.76331805666 -0.000000004286 -1968.76331805674 -0.000000000080 -1968.76331805698 -0.000000000245 -1968.76331805696 0.000000000025 -1968.76331806 19 1.961910060519e+03 -7.676312702283e+03 2.230829495860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399986. IVT= 172186 IEndB= 172186 NGot= 402653184 MDV= 84948399 LenX= 84948399 LenY= 84897782 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= 25200 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323236433. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.30D-14 1.15D-09 XBig12= 7.42D+02 1.71D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.30D-14 1.15D-09 XBig12= 2.37D+02 5.06D+00. 84 vectors produced by pass 2 Test12= 1.30D-14 1.15D-09 XBig12= 8.93D-01 1.89D-01. 84 vectors produced by pass 3 Test12= 1.30D-14 1.15D-09 XBig12= 1.23D-03 4.39D-03. 76 vectors produced by pass 4 Test12= 1.30D-14 1.15D-09 XBig12= 3.64D-07 6.23D-05. 18 vectors produced by pass 5 Test12= 1.30D-14 1.15D-09 XBig12= 6.26D-11 7.14D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.15D-09 XBig12= 1.05D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.222 -0.001 168.924 12.694 -0.115 97.424 571.180 -0.087 433.138 35.853 -0.448 190.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1662.400S 2017-06-29T13:56:48.000+02:00 -100.72635 -100.71259 -88.28574 -18.76480 -18.76478 -9.99940 -9.98258 -9.97311 -9.96566 -9.95590 -9.95587 -9.95345 -9.95343 -9.94662 -9.93506 -9.93503 -9.93397 -9.93396 -9.20535 -9.19162 -7.87827 -7.03122 -7.01740 -7.01737 -7.01686 -7.00375 -7.00320 -5.89832 -5.89647 -5.89477 -0.96280 -0.87529 -0.84206 -0.82477 -0.79524 -0.78400 -0.73198 -0.72543 -0.71203 -0.70539 -0.65971 -0.61634 -0.59873 -0.58020 -0.56134 -0.54704 -0.50119 -0.48081 -0.46232 -0.45660 -0.45157 -0.43554 -0.43451 -0.42268 -0.41968 -0.40870 -0.40052 -0.39937 -0.38228 -0.38099 -0.36744 -0.36208 -0.35481 -0.34355 -0.33174 -0.32107 -0.30325 -0.29111 -0.27749 -0.27224 -0.25623 -0.25487 -0.25454 -0.24241 -0.23999 -0.23890 -0.22231 -0.10414 -0.09175 -0.08269 -0.06290 -0.05136 -0.03595 -0.02263 -0.01975 -0.00988 0.00885 0.05805 0.06194 0.08321 0.08954 0.09319 0.11123 0.11867 0.12253 0.13076 0.13583 0.14620 0.14722 0.15654 0.17521 0.18209 0.18306 0.19797 0.20715 0.23582 0.25064 0.25885 0.27064 0.27355 0.27371 0.28949 0.30156 0.30193 0.30818 0.31254 0.31763 0.32254 0.32520 0.33618 0.34076 0.34211 0.34978 0.35941 0.36601 0.36706 0.37620 0.37813 0.38108 0.38202 0.39350 0.40001 0.40500 0.41138 0.41246 0.43082 0.43649 0.46180 0.47659 0.48701 0.49880 0.50190 0.51090 0.57017 0.57147 0.57713 0.58639 0.60093 0.60633 0.61615 0.63327 0.64106 0.66498 0.66659 0.67149 0.67926 0.68118 0.70210 0.71399 0.72919 0.74243 0.74907 0.76263 0.78067 0.79844 0.80102 0.82938 0.85494 0.87814 0.88453 0.89095 0.92941 0.94043 0.95063 0.95280 0.96379 0.98230 1.00590 1.01529 1.02486 1.07191 1.08590 1.12188 1.13859 1.18175 1.18496 1.19160 1.28761 1.28964 1.33038 1.41084 1.42163 1.43884 1.50780 5.07717 5.15050 5.15634 5.85210 5.86555 5.88397 5.88671 5.89692 5.90066 7.36695 8.78059 8.79388 22.22469 22.27477 22.47131 22.48393 22.52977 22.54472 22.57386 22.59108 22.63932 22.64905 22.66799 22.73332 22.75156 41.42807 41.43649 191.61020 217.67997 217.69504 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 25 26 27 28 Cl Cl S O O C C C C C C C C C C C C C H H H H H H H H H H -0.027984 -0.041482 0.896473 -0.541870 -0.541836 -0.777892 -0.057606 0.537222 -0.245210 -0.245089 -0.333790 -0.333846 -0.184464 -0.184465 -0.201588 -0.201586 -0.102601 -0.101375 0.274712 0.274805 0.293648 0.293652 0.246881 0.247056 0.269181 0.269181 0.259932 0.259942 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 18 Cl Cl S O O C C C C C C C C C C C C C -0.027984 -0.041482 0.896473 -0.541870 -0.541836 -0.228376 -0.057606 0.537222 0.048438 0.048563 -0.086909 -0.086789 0.084716 0.084716 0.058344 0.058356 -0.102601 -0.101375 0.00000 -8.65349869e-01 -5.22597594e-03 -1.84524540e+00 3.59222440e+02 -6.65971656e-04 1.68924066e+02 1.26937592e+01 -1.15368832e-01 9.74235298e+01 -7.2343 -1.0821 0.0018 0.0021 0.0026 5.3775 11.1455 23.1533 29.7190 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 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|A|A|A|A|A|A|A|A|A|A|A|A 8.5664 23.1522 29.6754 48.0510 55.8840 109.9935 117.3707 121.9192 184.1718 202.2119 247.8173 248.5108 261.1321 280.1168 349.0017 357.1815 360.1068 364.0201 406.9341 410.5453 411.7574 445.5941 482.9975 523.6148 546.8142 611.4699 625.1785 630.3911 695.5463 706.2497 717.1595 785.4467 808.3172 823.7711 833.1316 834.4463 839.3624 861.1431 937.7672 951.9602 959.4633 964.4851 973.3997 984.4366 1001.2940 1046.4904 1065.2179 1072.8896 1086.8927 1102.9762 1130.5476 1172.7046 1184.4844 1192.1793 1235.4315 1279.5511 1301.1631 1375.7602 1380.9340 1382.8514 1402.5915 1421.4876 1448.2550 1479.5335 1566.6999 1580.7063 1593.9950 1598.6385 3060.3147 3149.4824 3151.3611 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