Gaussian 09 GINC-KIMIK2029 CBGUSER 000190694 EM64L-G09RevD.01 18-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 362.01489999999984 0 1 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1257.inp" -scrdir="/scratch/" chk=000190694.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 000190694 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 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 34.9688527 34.9688527 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 3 3 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 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 4 5 5 5 5 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 17 17 18 19 19 20 11 13 16 18 6 7 8 15 11 12 10 13 14 16 17 14 13 21 22 23 24 25 18 19 26 20 20 27 28 1.724 1.716 1.7119 1.7132 1.4447 1.4524 1.7612 1.7475 1.3927 1.3993 1.4774 1.4078 1.4004 1.4042 1.4042 1.4007 1.3961 1.1026 1.0937 1.1004 1.1019 1.0976 1.3999 1.3979 1.0924 1.3976 1.3982 1.0912 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 8 5 5 11 10 10 13 9 9 16 1 1 8 8 8 13 2 2 9 9 9 11 5 5 5 23 23 24 3 3 10 10 10 19 4 4 16 17 17 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 11 12 12 13 14 14 16 17 17 8 14 14 13 21 21 9 12 12 11 22 22 23 24 25 24 25 25 10 18 18 19 26 26 16 20 20 20 27 27 19 28 28 119.7627 108.3317 109.0228 106.6324 108.642 103.1809 124.311 116.9083 118.7496 120.8903 120.5233 118.5859 120.5648 120.4276 119.0075 121.1622 116.9096 121.9274 119.8063 120.1726 120.019 119.5415 118.9999 121.4584 119.4699 120.1048 120.4253 113.2122 112.2813 113.975 104.9885 106.6183 105.002 120.0821 119.691 120.2261 120.3912 119.6369 119.9719 119.6794 119.6625 120.6581 120.5736 119.7549 119.6712 119.1428 120.1611 120.6961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 8 8 8 8 21 21 3 3 10 10 10 10 26 26 4 4 16 16 17 17 27 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 1 14 1 14 13 21 13 21 16 17 16 17 2 12 2 12 11 22 11 22 3 18 3 18 19 26 19 26 9 22 9 22 2 9 2 9 4 20 4 20 20 27 20 27 19 28 19 28 18 28 18 28 43.0059 -134.9351 173.1538 -4.7873 -72.478 109.5809 -45.2457 73.4288 -167.3377 -177.349 -58.6746 60.559 69.7425 -171.583 -52.3495 1.8865 -178.4675 179.7923 -0.5617 178.6324 -0.8386 0.5721 -178.8988 -121.1045 58.9307 59.1531 -120.8118 0.3274 -179.8637 -179.9253 -0.1163 179.8847 -0.0324 0.1364 -179.7807 0.1829 179.8648 -179.8518 -0.1698 179.8977 -0.1513 -0.0677 179.8833 179.866 -0.2172 0.2057 -179.8775 179.567 -0.2429 -0.9612 179.2289 -0.1236 179.9454 -179.8068 0.2622 0.2176 -179.9552 -179.7333 0.0939 179.9564 0.031 -0.1126 179.962 -0.1267 179.7983 -179.954 -0.029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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= 12246 NPrTT= 59092 LenC2= 9896 LenP2D= 29872. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 3.80D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00956 0.01072 0.01666 0.01745 0.01791 0.02040 0.02045 0.02078 0.02079 0.02088 0.02099 0.02102 0.02111 0.02114 0.02117 0.02128 0.02145 0.02278 0.02621 0.02780 0.06445 0.06964 0.08413 0.08795 0.11214 0.12847 0.15383 0.15935 0.15958 0.16002 0.16002 0.16007 0.16101 0.16606 0.18962 0.20848 0.22142 0.23585 0.23865 0.24713 0.24835 0.24940 0.24997 0.25018 0.25303 0.25469 0.25687 0.26547 0.27870 0.28648 0.29892 0.33456 0.33572 0.33593 0.33696 0.34052 0.34272 0.34446 0.34527 0.34606 0.34723 0.34816 0.35297 0.41804 0.41901 0.42231 0.42578 0.45259 0.45402 0.45847 0.45930 0.46001 0.46378 0.47343 0.48613 0.57018 0.96385 RFO step: Lambda=-1.77907808D-07. 1 2 0.00062356 0.00000027 0.00000022 0.00000006 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 3.43180 3.43249 3.42825 3.42132 3.07491 3.09364 3.64448 3.61279 2.65235 2.65101 2.82702 2.68117 2.68288 2.68327 2.68142 2.65757 2.65951 2.07269 2.06652 2.07481 2.07701 2.07569 2.66999 2.66274 2.06749 2.66278 2.66701 2.06742 2.06676 2.10911 1.92166 1.89869 1.81484 1.87089 1.82819 2.17726 1.98885 2.11558 2.14702 2.08104 2.05455 2.13326 2.08364 2.06586 2.13028 2.06564 2.08722 2.06925 2.07552 2.13840 2.10256 2.05154 2.12884 2.11092 2.08339 2.08888 1.86743 1.82222 1.86037 1.96401 1.97883 1.95818 2.09069 2.09013 2.10200 2.11233 2.07263 2.09821 2.11240 2.06490 2.10589 2.09818 2.09686 2.08815 2.08209 2.08630 2.11480 0.87157 -2.21168 -3.12828 0.07166 -1.16708 2.03286 -0.94633 1.13905 -3.06870 3.02896 -1.16885 0.90660 1.10805 -3.08975 -1.01431 0.07293 -3.07906 -3.13101 0.00018 3.08357 -0.05161 -0.00197 -3.13715 -2.04728 1.12636 1.13162 -1.97792 0.06534 -3.10073 -3.11303 0.00409 3.10036 -0.03972 -0.00589 3.13721 0.06408 -3.10628 -3.10926 0.00357 3.10517 -0.03190 -0.00561 3.14051 3.13544 -0.00766 0.00387 -3.13924 3.11757 -0.00024 -0.03069 3.13469 -0.02433 3.11494 -3.13716 0.00210 0.00197 -3.13802 3.13897 -0.00102 3.13353 -0.00445 -0.00579 3.13941 0.00376 -3.14149 -3.13941 -0.00149 -0.00002 -0.00002 -0.00008 -0.00009 0.00000 -0.00007 0.00018 0.00008 -0.00001 0.00001 0.00001 0.00004 0.00002 0.00003 0.00001 0.00003 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00008 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00015 -0.00019 0.00001 -0.00012 0.00107 0.00047 -0.00020 0.00007 -0.00007 -0.00006 0.00014 0.00006 0.00003 0.00001 0.00005 -0.00006 -0.00005 0.00002 -0.00001 0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00018 0.00001 -0.00012 0.00019 -0.00035 0.00012 -0.00027 0.00016 0.00003 -0.00005 0.00001 0.00006 0.00003 -0.00010 -0.00015 0.00008 0.00007 -0.00023 0.00018 0.00005 -0.00007 -0.00005 0.00013 -0.00014 0.00003 0.00010 -0.00035 0.00006 -0.00016 0.00015 0.00006 0.00018 -0.00007 0.00001 0.00006 0.00005 0.00003 -0.00007 0.00003 -0.00003 0.00000 0.00005 -0.00006 0.00001 -0.00006 0.00011 -0.00005 0.00057 0.00047 0.00062 0.00052 0.00066 0.00056 -0.00027 -0.00023 -0.00007 -0.00044 -0.00040 -0.00024 -0.00024 -0.00019 -0.00003 -0.00028 -0.00009 -0.00018 0.00000 -0.00002 0.00006 -0.00011 -0.00003 -0.00047 -0.00035 -0.00035 -0.00023 -0.00004 0.00003 -0.00015 -0.00008 -0.00014 -0.00006 -0.00004 0.00005 0.00016 0.00016 0.00004 0.00005 -0.00017 -0.00011 -0.00006 0.00000 0.00025 0.00017 0.00007 -0.00001 0.00022 0.00015 0.00014 0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 0.00010 -0.00005 0.00004 -0.00006 -0.00003 -0.00007 -0.00004 0.00006 0.00002 -0.00003 -0.00006 -0.00003 -0.00004 -0.00011 -0.00012 -0.00006 -0.00012 0.00036 0.00014 0.00006 -0.00007 0.00004 0.00010 -0.00004 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00003 0.00000 0.00000 -0.00002 0.00008 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00006 0.00005 0.00011 -0.00010 -0.00001 -0.00009 0.00000 0.00007 0.00007 0.00007 -0.00014 0.00009 -0.00004 -0.00004 0.00015 -0.00005 -0.00011 0.00012 -0.00005 -0.00007 0.00004 -0.00008 -0.00009 0.00001 0.00004 0.00006 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00001 0.00001 0.00005 -0.00006 -0.00005 0.00003 0.00002 0.00009 -0.00008 -0.00001 -0.00026 -0.00043 -0.00028 -0.00045 -0.00027 -0.00043 -0.00098 -0.00098 -0.00099 -0.00095 -0.00096 -0.00097 -0.00096 -0.00096 -0.00097 -0.00012 -0.00037 0.00006 -0.00019 0.00026 -0.00010 0.00010 -0.00026 -0.00014 0.00016 -0.00044 -0.00014 0.00027 -0.00029 0.00057 0.00001 0.00018 0.00017 -0.00010 -0.00012 0.00006 0.00020 -0.00023 -0.00010 -0.00015 -0.00013 0.00015 0.00016 -0.00004 -0.00003 0.00019 0.00021 -0.00055 0.00000 -0.00018 0.00037 0.00003 0.00011 -0.00010 -0.00002 -0.00006 -0.00006 -0.00007 -0.00007 0.00018 0.00005 0.00011 -0.00003 -0.00007 0.00007 -0.00007 0.00007 -0.00001 0.00004 -0.00026 -0.00031 -0.00005 -0.00025 0.00143 0.00061 -0.00015 0.00000 -0.00002 0.00005 0.00010 0.00007 0.00002 0.00003 0.00008 -0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00011 -0.00001 0.00000 0.00005 0.00001 0.00001 0.00000 -0.00001 0.00021 0.00000 -0.00012 0.00021 -0.00035 0.00013 -0.00033 0.00020 0.00014 -0.00014 0.00000 -0.00002 0.00004 -0.00003 -0.00008 0.00015 -0.00007 -0.00014 0.00013 0.00001 0.00008 -0.00010 0.00002 -0.00002 -0.00001 0.00003 -0.00032 -0.00001 -0.00025 0.00017 0.00010 0.00024 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00006 0.00004 0.00002 -0.00006 0.00000 -0.00003 0.00003 0.00004 0.00002 -0.00006 0.00031 0.00004 0.00034 0.00007 0.00039 0.00013 -0.00125 -0.00121 -0.00106 -0.00139 -0.00136 -0.00120 -0.00119 -0.00115 -0.00100 -0.00040 -0.00046 -0.00013 -0.00019 0.00024 -0.00004 -0.00002 -0.00030 -0.00061 -0.00018 -0.00079 -0.00037 0.00023 -0.00025 0.00042 -0.00007 0.00004 0.00011 -0.00014 -0.00007 0.00022 0.00036 -0.00019 -0.00006 -0.00032 -0.00025 0.00009 0.00016 0.00021 0.00014 0.00027 0.00020 -0.00032 0.00015 -0.00003 0.00044 0.00004 0.00013 -0.00009 0.00000 -0.00005 0.00004 -0.00012 -0.00004 0.00012 0.00002 0.00004 -0.00006 -0.00001 0.00009 -0.00010 0.00001 3.43179 3.43253 3.42799 3.42101 3.07486 3.09339 3.64591 3.61340 2.65221 2.65101 2.82700 2.68122 2.68298 2.68334 2.68144 2.65760 2.65959 2.07265 2.06651 2.07483 2.07701 2.07570 2.67010 2.66273 2.06749 2.66282 2.66702 2.06744 2.06676 2.10910 1.92186 1.89870 1.81471 1.87110 1.82784 2.17740 1.98852 2.11578 2.14717 2.08090 2.05455 2.13323 2.08367 2.06583 2.13019 2.06579 2.08715 2.06911 2.07565 2.13841 2.10264 2.05143 2.12886 2.11090 2.08338 2.08891 1.86712 1.82220 1.86012 1.96418 1.97893 1.95841 2.09067 2.09015 2.10202 2.11236 2.07266 2.09815 2.11244 2.06491 2.10583 2.09818 2.09683 2.08818 2.08212 2.08632 2.11474 0.87188 -2.21163 -3.12794 0.07173 -1.16668 2.03299 -0.94758 1.13783 -3.06976 3.02757 -1.17020 0.90539 1.10686 -3.09091 -1.01531 0.07254 -3.07951 -3.13114 0.00000 3.08380 -0.05165 -0.00199 -3.13744 -2.04789 1.12618 1.13083 -1.97829 0.06557 -3.10098 -3.11262 0.00402 3.10040 -0.03961 -0.00603 3.13714 0.06430 -3.10592 -3.10945 0.00351 3.10485 -0.03214 -0.00552 3.14067 3.13565 -0.00752 0.00413 -3.13904 3.11725 -0.00009 -0.03072 3.13513 -0.02428 3.11507 -3.13725 0.00209 0.00192 -3.13799 3.13885 -0.00106 3.13366 -0.00444 -0.00575 3.13934 0.00375 -3.14140 -3.13951 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000025 0.003027 0.000624 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232962e-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 R27 R28 R29 1 2 3 4 5 5 5 5 8 8 9 9 9 10 10 11 12 12 14 15 15 15 16 17 17 18 19 19 20 11 13 16 18 6 7 8 15 11 12 10 13 14 16 17 14 13 21 22 23 24 25 18 19 26 20 20 27 28 1.816 1.8164 1.8142 1.8105 1.6272 1.6371 1.9286 1.9118 1.4036 1.4029 1.496 1.4188 1.4197 1.4199 1.4189 1.4063 1.4074 1.0968 1.0936 1.0979 1.0991 1.0984 1.4129 1.4091 1.0941 1.4091 1.4113 1.094 1.0937 -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 = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 6 7 7 8 5 5 11 10 10 13 9 9 16 1 1 8 8 8 13 2 2 9 9 9 11 5 5 5 23 23 24 3 3 10 10 10 19 4 4 16 17 17 20 18 18 19 5 5 5 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 15 8 15 15 11 12 12 13 14 14 16 17 17 8 14 14 13 21 21 9 12 12 11 22 22 23 24 25 24 25 25 10 18 18 19 26 26 16 20 20 20 27 27 19 28 28 120.8432 110.1028 108.7871 103.9825 107.1942 104.7476 124.7479 113.9526 121.2139 123.0152 119.2347 117.7171 122.2266 119.3836 118.3651 122.0559 118.3525 119.589 118.5591 118.9183 122.5216 120.4679 117.5445 121.9735 120.9467 119.3694 119.6839 106.9961 104.4053 106.5913 112.5293 113.3787 112.1953 119.7876 119.7559 120.436 121.0277 118.7531 120.2187 121.0316 118.3098 120.6585 120.2167 120.1411 119.6421 119.2948 119.536 121.1689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D64 D65 D66 6 6 7 7 15 15 6 6 6 7 7 7 8 8 8 5 5 12 12 5 5 11 11 13 13 14 14 10 10 14 14 10 10 13 13 9 9 17 17 9 9 16 16 1 1 8 8 8 8 21 21 3 3 10 10 10 10 26 26 4 4 16 16 17 17 27 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 14 14 14 14 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 11 12 11 12 11 12 23 24 25 23 24 25 23 24 25 1 14 1 14 13 21 13 21 16 17 16 17 2 12 2 12 11 22 11 22 3 18 3 18 19 26 19 26 9 22 9 22 2 9 2 9 4 20 4 20 20 27 20 27 19 28 19 28 18 28 18 49.9374 -126.7197 -179.2371 4.1058 -66.8687 116.4743 -54.2208 65.2625 -175.8233 173.5467 -66.9701 51.9441 63.4869 -177.0299 -58.1157 4.1789 -176.417 -179.3936 0.0106 176.6753 -2.9568 -0.1131 -179.7452 -117.3006 64.5359 64.8371 -113.3264 3.7435 -177.6586 -178.3636 0.2342 177.6378 -2.2758 -0.3375 179.7489 3.6712 -177.9768 -178.1474 0.2046 177.9132 -1.8275 -0.3213 179.9381 179.6477 -0.439 0.2215 -179.8652 178.6235 -0.0135 -1.7584 179.6046 -1.3938 178.4728 -179.7463 0.1202 0.1131 -179.7956 179.85 -0.0587 179.5383 -0.2552 -0.3318 179.8747 0.2157 -179.9943 -179.8752 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.202416 0.000000 5.038346 4.855379 0.000000 7.835534 6.372801 3.096121 0.000000 3.277982 5.368605 6.563601 9.451367 0.000000 3.022421 6.367496 7.257099 10.096790 1.444745 0.000000 4.680341 5.174418 7.350282 10.112884 1.452437 2.506031 0.000000 2.719690 3.989851 4.980086 7.756898 1.761201 2.605702 2.583752 0.000000 3.979321 2.703540 3.020763 5.195410 4.585667 5.240253 5.147741 2.826406 0.000000 5.161947 3.020820 2.704096 4.003923 6.062591 6.680970 6.572339 4.303752 1.477359 0.000000 1.724029 4.479132 4.176102 6.957725 2.794028 3.146510 3.900285 1.392682 2.419313 3.778248 0.000000 4.006244 2.686415 4.924577 7.430387 2.700096 3.737813 2.816039 1.399302 2.445934 3.798112 2.402554 0.000000 4.486396 1.716035 4.052621 6.224059 4.011480 4.911259 4.205671 2.418522 1.407840 2.510022 2.763159 1.396098 0.000000 2.668348 3.995305 3.110922 5.654796 4.093916 4.492494 5.015799 2.442293 1.400392 2.499042 1.400701 2.806757 2.414491 0.000000 3.509377 6.229959 6.524773 9.579878 1.747511 2.605170 2.604999 2.749404 5.302474 6.725096 3.422143 3.698062 4.874572 4.684259 0.000000 5.616295 4.047932 1.711924 2.696236 6.900751 7.550692 7.522484 5.163298 2.502804 1.404161 4.462463 4.802631 3.594863 3.137937 7.266070 0.000000 6.182842 3.108788 4.000350 4.503043 6.863627 7.407541 7.208157 5.157066 2.501093 1.404161 4.776054 4.469796 3.145040 3.581333 7.760096 2.419826 0.000000 6.915880 4.906870 2.695263 1.713191 8.278091 8.904705 8.853955 6.530499 3.786684 2.431138 5.823785 6.087349 4.796388 4.464193 8.662481 1.399885 2.789858 0.000000 7.378978 4.171417 4.504208 3.988323 8.245945 8.781989 8.588813 6.524381 3.784948 2.431403 6.064602 5.829125 4.470784 4.783221 9.078194 2.792347 1.397872 2.410673 0.000000 7.707675 4.968830 3.999664 2.694085 8.881524 9.461653 9.336095 7.123162 4.296787 2.819430 6.516886 6.530349 5.162184 5.151994 9.487517 2.430667 2.428421 1.397577 1.398181 0.000000 4.892239 2.832899 5.857312 8.282624 2.819021 3.987890 2.350397 2.173669 3.441249 4.678362 3.407189 1.102642 2.169145 3.909286 3.855562 5.703215 5.194729 6.929788 6.519576 7.290934 0.000000 2.798675 4.869352 2.885271 5.227195 4.963994 5.173357 6.006110 3.429022 2.166545 2.718997 2.170236 3.900441 3.411911 1.093750 5.417093 3.007553 3.793949 4.199831 4.789897 4.967057 5.002982 0.000000 2.897679 6.739362 6.258419 9.344678 2.404240 2.824347 3.563127 3.071362 5.383008 6.750878 3.282656 4.230115 5.240622 4.523779 1.100365 7.154910 7.875481 8.541997 9.150268 9.454602 4.619027 5.063396 0.000000 4.404460 7.128729 7.587192 10.650121 2.393341 3.010034 2.896409 3.745430 6.377010 7.807261 4.480684 4.615853 5.864850 5.772834 1.101878 8.357656 8.813744 9.752081 10.143121 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-0.44315 -0.09767 -1.19711 -0.01586 -0.10983 0.15068 -0.74062 -0.65955 -0.59149 -0.28263 1.58851 -1.85107 -0.06363 -0.34473 -0.27178 0.49945 -0.17811 0.43991 -0.05860 -0.23682 0.84076 -0.23289 -0.07692 -0.27584 -0.33189 0.28128 0.10293 -0.05511 0.09855 -0.10150 -0.64556 0.89405 0.29228 0.21345 1.52408 -1.22866 -0.10674 2.59091 -0.91025 1.17288 0.25583 -0.87750 0.03159 0.09759 0.23614 0.16018 -0.45348 -0.39272 -0.15893 -0.04895 -0.75008 -0.44141 -0.56897 -0.03073 0.00741 0.00390 -0.11014 -0.18616 -0.15453 -0.13187 -0.17531 -0.23826 0.12188 -0.70589 0.70032 -1.20568 -0.49329 -0.04841 0.39824 0.16229 -1.17161 -0.52418 -0.01261 0.68829 -0.21652 -0.09912 -0.37640 -1.05941 0.85930 0.41915 1.93901 1.33058 1.88195 2.18621 -1.27910 0.50830 -2.29685 -0.23058 -0.09863 0.00371 0.00787 0.00272 -0.01843 -0.04990 -0.03183 -0.04302 0.01107 -0.00914 0.01376 0.02639 -0.06977 -0.02793 -0.02209 -0.09251 -0.00361 -0.29241 0.04316 -0.00244 0.09777 -0.06542 -0.09327 0.06223 0.00567 0.01585 -0.11149 -0.09760 -0.07897 0.01047 -0.07670 0.03790 -0.05779 -0.00585 0.00139 0.00134 0.00038 -0.06133 0.01066 -0.00018 0.01751 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97476 1.00918 1.09325 0.92486 1.80003 1.78657 1.80206 0.22675 0.22809 0.22728 0.89765 0.72406 0.91543 0.83825 0.58951 0.94301 0.74382 1.22403 0.97467 1.00911 1.09221 0.92215 1.79917 1.78759 1.80213 0.22688 0.22792 0.22726 0.88611 0.73796 0.91650 0.82717 0.60194 0.94255 0.74382 1.22403 0.97470 1.00900 1.09278 0.91773 1.80046 1.79796 1.79051 0.22680 0.22740 0.22781 0.90237 0.86588 0.77359 0.84145 0.84618 0.67235 0.74382 1.22403 0.97454 1.00956 1.09099 0.91969 1.79684 1.79831 1.79372 0.22729 0.22755 0.22758 0.85455 0.86861 0.81395 0.78812 0.85834 0.74238 0.74088 1.22761 0.97442 1.00680 1.14902 0.40033 1.79977 1.80085 1.80026 0.20848 0.20712 0.20807 0.74752 0.76375 0.75523 0.46581 0.21341 0.39495 1.13254 0.85906 0.95629 1.03070 1.18526 1.10890 1.11754 0.42311 0.37056 0.37073 1.13252 0.85908 0.95514 1.02283 1.21202 0.96142 1.24146 0.45681 0.26245 0.47512 1.17420 0.81380 0.73548 0.57025 0.88082 0.93423 0.86088 -0.07083 -0.02418 0.24592 1.17431 0.81376 0.75481 0.39239 0.91738 0.91861 0.78444 -0.13376 -0.34071 0.21699 1.17427 0.81380 0.75103 0.37812 0.90328 0.84278 0.88666 -0.15354 0.09959 -0.16312 1.17433 0.81381 0.74135 0.68987 0.92860 0.83813 0.83802 -0.00528 -0.08548 0.23752 1.17434 0.81393 0.74876 0.55802 0.91357 0.95444 0.75700 -0.06951 0.17175 0.19683 1.17432 0.81377 0.74036 0.71136 0.92611 0.83739 0.84689 0.13618 -0.01490 0.26062 1.17435 0.81389 0.75204 0.53852 0.90546 0.94923 0.77366 0.01409 0.19773 0.21247 1.17407 0.81425 0.72647 0.77211 0.97162 0.96833 0.85948 0.24718 0.19959 0.09892 1.17429 0.81375 0.73768 0.70123 0.92230 0.85754 0.83898 0.02857 0.20533 0.08059 1.17436 0.81398 0.75416 0.54013 0.93276 0.80983 0.88200 0.08790 0.21644 0.16218 1.17432 0.81387 0.74525 0.62202 0.89444 0.85399 0.86579 -0.04904 0.17065 0.05711 1.17437 0.81413 0.75579 0.51274 0.92263 0.81053 0.89143 -0.01482 0.19842 0.14684 1.17436 0.81405 0.75378 0.52789 0.95466 0.80751 0.86368 0.15519 0.15123 0.03254 0.49779 0.18339 0.50923 0.19181 0.49634 0.22299 0.49723 0.19629 0.49936 0.22796 0.51483 0.21307 0.51572 0.24059 0.51194 0.22462 -4.1019 0.3811 -1.5765 4.4109 -161.9132 -154.8205 -145.3682 7.9450 -27.3474 -4.2635 -7.8792 -0.7865 8.6658 7.9450 -27.3474 -4.2635 -169.6796 -83.4281 43.3788 -24.3704 -23.1019 -44.5396 -0.3294 -39.4536 14.8909 -7.4143 -9592.8214 -1922.4556 -963.7659 281.3248 -744.8087 107.4553 241.6389 -179.7137 215.1901 -2039.3912 -1649.1650 -484.5691 -12.4317 -57.3223 45.9338 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434568 0.000000 5.360524 4.885253 0.000000 8.131504 6.555801 3.246906 0.000000 3.468811 5.536484 6.868635 9.837955 0.000000 3.413380 6.632038 7.810502 10.646945 1.627174 0.000000 5.026194 5.221678 7.557248 10.436623 1.637084 2.838868 0.000000 2.823762 4.073597 5.107662 7.956363 1.928577 2.919638 2.815173 0.000000 4.113592 2.815281 3.135506 5.363316 4.751784 5.536291 5.313042 2.829451 0.000000 5.279673 3.171564 2.804770 4.135393 6.245978 6.971806 6.750379 4.324473 1.495994 0.000000 1.816033 4.618878 4.382927 7.179459 2.962274 3.493754 4.156623 1.403564 2.459025 3.816087 0.000000 4.132423 2.764812 5.009372 7.635045 2.807878 3.958369 2.911657 1.402853 2.471510 3.855765 2.445156 0.000000 4.618843 1.816393 4.106138 6.400248 4.141982 5.151694 4.302712 2.415850 1.418814 2.562033 2.803262 1.407352 0.000000 2.775143 4.118878 3.327090 5.858270 4.254053 4.812480 5.226065 2.428380 1.419720 2.515586 1.406324 2.825072 2.429482 0.000000 3.629410 6.629725 6.944853 10.133189 1.911806 2.882084 2.861022 3.041641 5.634742 7.085950 3.662059 4.010487 5.210028 4.953336 0.000000 5.803501 4.143544 1.814152 2.812742 7.147634 7.949186 7.726692 5.233213 2.553375 1.419925 4.562995 4.882262 3.650666 3.224045 7.682438 0.000000 6.228028 3.368042 4.115736 4.620176 7.005757 7.582122 7.384370 5.157294 2.516836 1.418946 4.766796 4.544318 3.236052 3.550095 8.102040 2.438033 0.000000 7.073475 5.043440 2.798519 1.810482 8.526739 9.276975 9.068704 6.603361 3.843436 2.458672 5.910904 6.186913 4.879065 4.533637 9.094473 1.412899 2.809957 0.000000 7.423194 4.431660 4.633892 4.090287 8.406521 8.962698 8.777870 6.542210 3.820100 2.461714 6.068039 5.923829 4.578212 4.770128 9.449047 2.820161 1.409061 2.433816 0.000000 7.799314 5.174856 4.118031 2.771828 9.090337 9.735191 9.543328 7.171058 4.345908 2.850743 6.559701 6.635012 5.265182 5.177583 9.898095 2.451975 2.445187 1.409081 1.411323 0.000000 4.982170 2.918916 5.915353 8.499398 2.833044 4.097518 2.305656 2.158496 3.476105 4.759778 3.427291 1.096822 2.200774 3.921486 4.106021 5.793508 5.319436 7.053355 6.669613 7.439389 0.000000 2.884080 4.989740 3.153077 5.420354 5.127967 5.504338 6.233468 3.418452 2.175851 2.710048 2.167208 3.918610 3.423872 1.093557 5.659688 3.084398 3.718412 4.246517 4.725925 4.949740 5.014941 0.000000 2.876673 7.020892 6.655259 9.829111 2.467309 3.030512 3.767236 3.201710 5.583921 6.980080 3.381315 4.394060 5.436662 4.667022 1.097942 7.477310 8.052358 8.870963 9.357888 9.728276 4.731021 5.192239 0.000000 4.488847 7.483777 8.037891 11.230048 2.430751 3.077994 3.066106 3.967259 6.662920 8.131149 4.666600 4.867057 6.149393 5.996816 1.099108 8.767507 9.097733 10.179933 10.463059 10.958098 4.787452 6.702653 1.827092 0.000000 4.148697 6.204535 6.493712 9.706999 2.461857 3.778293 2.977431 3.145034 5.452707 6.849857 3.848455 3.828716 4.941027 4.960739 1.098406 7.344463 7.937859 8.749242 9.250547 9.617294 3.861202 5.717664 1.835499 1.823912 0.000000 6.215170 3.180277 4.973123 5.714237 6.640515 7.111651 6.924988 4.919731 2.701525 2.168857 4.711195 4.245452 3.086654 3.707780 7.949774 3.426581 1.094070 3.904021 2.175830 3.437425 4.917101 4.053439 7.977868 8.879136 7.870232 0.000000 8.227234 4.987943 5.727880 4.943428 9.085086 9.552465 9.383793 7.283922 4.690844 3.451005 6.877741 6.613272 5.310370 5.641436 10.261508 3.914193 2.174970 3.425020 1.094033 2.171643 7.279903 5.620037 10.204158 11.242637 10.105388 2.509058 0.000000 8.817235 6.127971 4.966432 2.879411 10.183075 10.808976 10.624688 8.264109 5.439516 3.944332 7.632026 7.716573 6.338287 6.241738 10.980058 3.437683 3.443042 2.168194 2.187631 1.093682 8.499279 5.946486 10.793685 12.043829 10.687690 4.350880 2.518504 0.000000 0.4198991 0.1133069 0.1007841 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= 240 240 241 241 241 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 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= 12246 NPrTT= 59092 LenC2= 9744 LenP2D= 29217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.78775042791 -2886.73046293026 0.057287497655 -2887.24238903888 -0.511926108627 -2887.24258130458 -0.000192265697 -2887.39879359321 -0.156212288635 -2887.40465844280 -0.005864849589 -2887.40622119046 -0.001562747661 -2887.40645120933 -0.000230018864 -2887.40647220095 -0.000020991621 -2887.40647333497 -0.000001134026 -2887.40661008783 -0.000136752855 -2887.40661030584 -0.000000218010 -2887.40661007231 0.000000233525 -2887.40661073597 -0.000000663654 -2887.40661077869 -0.000000042724 -2887.40661078025 -0.000000001556 -2887.40661078035 -0.000000000103 -2887.40661078046 -0.000000000111 -2887.40661078043 0.000000000028 -2887.40661078 19 2.880648280366e+03 -1.133659282349e+04 3.315525097792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61380639e+00 1.49931461e-01 -6.20242839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 17 17 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 0.018361384 0.042875203 -0.001898543 -0.018487408 -0.045459069 -0.001653834 0.019821235 0.022546499 -0.041412022 -0.031220222 0.020932103 -0.031065353 -0.070114517 0.034438357 -0.085871539 0.081280626 0.123661347 0.126729473 0.043369151 -0.179672305 0.008315015 -0.052751793 -0.007722069 0.001589371 -0.003747314 -0.000699811 0.001957532 0.003767786 0.000911837 0.002444743 -0.016028469 -0.010753300 0.001032800 0.005381123 -0.012047342 -0.001312448 0.016908614 0.027747207 0.002143985 0.001948648 -0.000813358 0.001701162 0.016406517 0.026140459 -0.073325851 -0.011396149 -0.013775694 0.026985097 0.001880925 -0.003098827 0.007005084 0.012197549 -0.013380263 0.020431191 -0.003439029 -0.005644583 0.009531989 -0.006758014 -0.001475830 0.002692377 -0.000216582 0.005254967 -0.000082683 0.001666159 -0.000378936 0.000316578 -0.003918593 0.000606113 0.008119963 0.002729650 -0.004332782 0.009624845 -0.005451128 -0.006031895 0.004473912 0.000681692 0.000384419 0.000575412 -0.001176137 -0.000760729 0.001656557 -0.001695703 0.000548281 -0.000704810 0.179672305 0.035932070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2887.50295246646 -2887.50295875254 -0.000006286082 -2887.50295568713 0.000003065408 -2887.50295906605 -0.000003378920 -2887.50295917914 -0.000000113083 -2887.50295918394 -0.000000004808 -2887.50295918497 -0.000000001026 -2887.50295918506 -0.000000000094 -2887.50295918501 0.000000000059 -2887.50295919 9 2.878161346602e+03 -1.116299293123e+04 3.230578127101e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795310. IVT= 218286 IEndB= 218286 NGot= 939524096 MDV= 398215955 LenX= 398215955 LenY= 398149978 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V -100.739307 -100.731028 -100.730646 -100.726624 -88.306711 -18.771132 -18.770610 -10.012968 -10.006292 -10.003196 -9.999437 -9.986389 -9.977545 -9.968125 -9.962083 -9.961755 -9.960273 -9.949548 -9.945558 -9.944335 -9.218166 -9.209939 -9.209564 -9.205539 -7.898538 -7.044272 -7.036060 -7.035580 -7.031724 -7.030163 -7.029506 -7.022015 -7.021653 -7.021168 -7.020907 -7.017492 -7.016825 -5.918182 -5.916614 -5.915778 -0.978152 -0.884934 -0.866342 -0.852846 -0.826427 -0.801026 -0.789939 -0.782565 -0.755658 -0.728311 -0.707424 -0.691778 -0.690195 -0.636955 -0.600718 -0.592546 -0.572662 -0.554606 -0.505272 -0.490545 -0.485534 -0.466067 -0.458625 -0.441296 -0.439357 -0.435717 -0.430111 -0.424411 -0.415089 -0.412432 -0.400161 -0.392937 -0.389066 -0.386567 -0.369728 -0.358203 -0.358098 -0.346170 -0.319043 -0.318016 -0.305842 -0.303430 -0.300527 -0.293753 -0.288511 -0.275633 -0.258920 -0.254643 -0.249063 -0.247765 -0.244422 -0.242896 -0.241232 -0.107733 -0.095702 -0.087159 -0.074012 -0.073454 -0.064735 -0.054087 -0.041560 -0.024453 -0.010348 -0.003976 0.002766 0.050520 0.062215 0.080895 0.096646 0.106200 0.114533 0.120814 0.124323 0.132094 0.139668 0.156389 0.164194 0.173151 0.185635 0.193263 0.199149 0.207417 0.214338 0.226014 0.231363 0.249081 0.252815 0.260357 0.264553 0.296080 0.298663 0.305099 0.312216 0.314634 0.322009 0.330076 0.336363 0.341427 0.343213 0.348983 0.355038 0.358725 0.360108 0.367231 0.374170 0.378911 0.387853 0.394422 0.407664 0.427795 0.433411 0.439285 0.453038 0.456422 0.466658 0.472220 0.496047 0.503077 0.511923 0.526112 0.534970 0.543767 0.559080 0.563197 0.578218 0.588356 0.595163 0.604283 0.630789 0.636413 0.646973 0.665172 0.669269 0.676284 0.682316 0.689329 0.710051 0.713260 0.723831 0.728483 0.735560 0.742049 0.765686 0.780595 0.786724 0.804035 0.823720 0.842728 0.856313 0.865548 0.885003 0.894416 0.899334 0.908433 0.929344 0.962122 0.973627 0.987126 0.995835 0.999679 1.022870 1.045547 1.064017 1.091529 1.105763 1.136553 1.139503 1.168432 1.173878 1.203151 1.231497 1.300259 1.364758 1.377224 1.425247 1.530991 5.051310 5.075818 5.104411 5.841733 5.848947 5.856561 5.865737 5.874635 5.876557 5.881964 5.886607 5.899075 5.903293 5.917709 5.957847 7.355693 8.736386 8.818741 8.835619 8.909980 22.197839 22.380891 22.487506 22.499177 22.507112 22.553667 22.583599 22.619087 22.635507 22.649202 22.657572 22.746545 22.752408 41.404380 41.439049 191.602236 217.633475 217.725279 217.741851 217.825871 137.016824 137.016816 137.016827 137.016854 121.098161 29.119342 29.119114 15.955513 15.955197 15.955102 15.955612 15.953047 15.953854 15.953798 15.953304 15.953183 15.953977 15.954724 15.954372 15.955615 21.398363 21.398321 21.398289 21.398250 18.406233 20.478918 20.478832 20.478924 20.478689 20.497612 20.498340 20.497587 20.497558 20.498212 20.498099 20.497801 20.498197 17.468907 17.474463 17.475899 2.585384 2.842641 1.756425 1.943169 2.458462 2.652952 2.195404 2.631340 1.937478 1.905166 1.969094 2.159607 2.166753 1.883677 1.730460 1.868234 1.737123 1.976911 1.606085 1.543137 1.444102 1.483108 1.553009 1.795400 1.528845 1.446463 1.814117 1.927592 1.741372 1.463967 1.381393 1.533843 1.857232 1.537882 1.839542 1.641231 1.694407 1.704358 1.937228 1.660301 2.334056 2.202244 2.177910 2.370607 1.810042 2.193886 2.174607 1.735956 2.031640 2.048073 2.083766 1.906549 2.347715 1.769140 2.775279 1.612762 1.613039 1.742576 2.639136 2.872520 2.870312 2.561729 2.842246 2.910247 2.762169 1.941411 1.923723 1.294618 1.311952 1.206891 1.291460 1.219352 1.159929 1.092973 1.583256 1.686632 1.389349 1.307786 1.099965 1.106250 1.360112 1.394712 1.252080 1.394255 1.422408 1.539054 1.479755 1.638752 1.806804 1.818802 1.578459 1.711155 1.570306 1.811093 1.813113 1.740296 2.243033 2.077289 2.108202 1.796425 1.646307 1.884652 1.892414 1.644460 1.871425 1.984364 1.904380 2.049347 2.088239 2.138152 1.985932 1.954319 2.351220 1.776746 2.083875 2.261959 2.853229 2.524239 2.584375 2.132796 2.700942 2.604803 2.281523 2.909234 2.259162 3.406314 2.701289 2.789414 2.898391 2.692473 2.912311 3.125474 2.814153 2.928617 2.861245 2.862591 2.943271 2.859184 2.759523 2.678476 2.859318 2.705753 2.646322 2.749131 2.759551 2.617268 2.706383 3.121189 3.003023 2.967283 2.987452 2.919980 2.843275 2.995858 3.060023 2.993891 3.072369 3.007543 2.893920 3.042935 3.101562 3.117991 2.878947 2.809367 3.002910 3.374851 3.480234 3.279309 3.142455 3.768255 2.938901 3.450560 4.660359 3.419417 3.022652 4.704011 13.876765 13.849033 13.852419 16.520943 16.521046 16.512315 16.517555 16.576065 16.567548 16.522989 16.569902 16.572513 16.517217 16.512162 16.510512 29.761157 34.839063 34.880752 34.882514 34.923004 57.407694 57.403242 57.408480 57.395342 57.406828 57.408732 57.407656 57.400866 57.398816 57.391056 57.398169 57.382227 57.387794 105.858299 105.853621 495.377531 561.865591 561.973170 561.989484 562.076324 2.878161346602D+03 PT3694S 2017-10-18T04:08:13.000+02:00 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 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 0.051417 0.050820 0.065164 0.040118 1.135717 -0.554684 -0.578856 -0.120558 0.501792 0.467137 -0.170848 -0.219129 -0.432107 -0.331442 -0.832028 -0.360268 -0.373753 -0.148399 -0.212047 -0.234893 0.318827 0.298956 0.280667 0.306476 0.272686 0.272106 0.243690 0.263440 0.00000 -18.77113 -18.77061 -10.01297 -10.00629 -10.00320 -9.99944 -9.98639 -9.97755 -9.96813 -9.96208 -9.96175 -9.96027 -9.94955 -9.94556 -9.94434 -9.21817 -9.20994 -9.20956 -9.20554 -7.89854 -7.04427 -7.03606 -7.03558 -7.03172 -7.03016 -7.02951 -7.02201 -7.02165 -7.02117 -7.02091 -7.01749 -7.01682 -5.91818 -5.91661 -5.91578 -0.97815 -0.88493 -0.86634 -0.85285 -0.82643 -0.80103 -0.78994 -0.78257 -0.75566 -0.72831 -0.70742 -0.69178 -0.69019 -0.63695 -0.60072 -0.59255 -0.57266 -0.55461 -0.50527 -0.49054 -0.48553 -0.46607 -0.45863 -0.44130 -0.43936 -0.43572 -0.43011 -0.42441 -0.41509 -0.41243 -0.40016 -0.39294 -0.38907 -0.38657 -0.36973 -0.35820 -0.35810 -0.34617 -0.31904 -0.31802 -0.30584 -0.30343 -0.30053 -0.29375 -0.28851 -0.27563 -0.25892 -0.25464 -0.24906 -0.24776 -0.24442 -0.24290 -0.24123 -0.10773 -0.09570 -0.08716 -0.07401 -0.07345 -0.06474 -0.05409 -0.04156 -0.02445 -0.01035 -0.00398 0.00277 0.05052 0.06222 0.08089 0.09665 0.10620 0.11453 0.12081 0.12432 0.13209 0.13967 0.15639 0.16419 0.17315 0.18563 0.19326 0.19915 0.20742 0.21434 0.22601 0.23136 0.24908 0.25282 0.26036 0.26455 0.29608 0.29866 0.30510 0.31222 0.31463 0.32201 0.33008 0.33636 0.34143 0.34321 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-0.07673 -0.02162 -0.05893 -0.01693 0.00248 0.00065 0.00087 -0.05751 0.01535 0.00264 0.02142 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74385 1.22399 0.97506 1.00951 1.09477 0.92772 1.79918 1.78541 1.80251 0.22721 0.22861 0.22751 0.88172 0.70345 0.91808 0.86565 0.62501 0.96230 0.74384 1.22400 0.97497 1.00961 1.09368 0.92762 1.79927 1.78565 1.80230 0.22726 0.22856 0.22754 0.88247 0.70683 0.91525 0.86472 0.62602 0.95985 0.74385 1.22400 0.97503 1.00946 1.09458 0.92270 1.80067 1.79971 1.78682 0.22713 0.22764 0.22855 0.90076 0.88344 0.72062 0.88071 0.90577 0.65534 0.74384 1.22400 0.97488 1.00987 1.09343 0.92321 1.79451 1.79916 1.79358 0.22785 0.22785 0.22794 0.82015 0.87480 0.80761 0.78402 0.90098 0.77581 0.74102 1.22739 0.97753 1.00565 1.13292 0.61089 1.79697 1.79701 1.79750 0.20981 0.20823 0.20904 0.69322 0.70885 0.70668 0.50963 0.31415 0.42762 1.13290 0.85889 0.98087 1.02379 1.15166 1.09428 1.00649 0.45977 0.43517 0.37587 1.13286 0.85891 0.97876 1.01564 1.21416 0.81372 1.23354 0.50129 0.28156 0.51652 1.17443 0.81383 0.73792 0.62411 0.80664 0.92323 0.83745 -0.01931 -0.10464 0.24433 1.17435 0.81382 0.75365 0.42469 0.90763 0.90464 0.78581 -0.13480 -0.30763 0.22343 1.17432 0.81385 0.75066 0.41528 0.89182 0.82724 0.88885 -0.15485 0.14180 -0.18505 1.17443 0.81389 0.73711 0.72549 0.90951 0.80642 0.83438 -0.01577 -0.08221 0.23833 1.17436 0.81395 0.75288 0.55453 0.91083 0.95463 0.75603 -0.05826 0.15629 0.20083 1.17447 0.81379 0.73794 0.75764 0.90597 0.80002 0.83220 0.10275 -0.01505 0.25382 1.17438 0.81391 0.75460 0.54195 0.90056 0.94352 0.77033 0.01598 0.18941 0.21648 1.17432 0.81424 0.73636 0.79065 0.95800 0.93967 0.78649 0.22576 0.18587 0.11787 1.17444 0.81379 0.73431 0.75392 0.90714 0.84303 0.79465 0.00400 0.22101 0.05759 1.17440 0.81400 0.75538 0.54876 0.92895 0.79311 0.88697 0.09518 0.21918 0.14227 1.17445 0.81391 0.74192 0.66417 0.86347 0.83425 0.84928 -0.07702 0.19161 0.03749 1.17440 0.81415 0.75678 0.51918 0.91325 0.79234 0.90402 -0.01391 0.20668 0.14537 1.17439 0.81407 0.75531 0.53950 0.95407 0.79207 0.86531 0.15680 0.17081 0.00800 0.49587 0.16915 0.50817 0.19865 0.49937 0.22255 0.50044 0.20359 0.50085 0.22819 0.51302 0.22234 0.51332 0.24138 0.50985 0.22399 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 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 -0.001571 0.000566 0.013234 -0.003479 0.925878 -0.519678 -0.546966 -0.038002 0.454417 0.436067 -0.141571 -0.216079 -0.363540 -0.321102 -0.729214 -0.303893 -0.358201 -0.093540 -0.212254 -0.230348 0.334984 0.293180 0.278082 0.295964 0.270967 0.264639 0.245299 0.266162 0.00000 -1.44040606e+00 4.77559506e-01 -3.91824468e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6611 1.2138 -0.9959 3.9836 -160.5017 -156.9872 -146.9146 11.0610 -30.5273 -4.5796 -5.7006 -2.1860 7.8866 11.0610 -30.5273 -4.5796 -132.4528 -55.9989 66.0347 -16.5746 3.6071 -33.9073 -4.0670 -31.7629 21.7412 -11.9631 -10166.3310 -1992.4565 -1079.3296 372.7784 -868.5468 137.4245 215.3322 -219.4389 184.1777 -2173.5896 -1798.6840 -523.0109 -33.2776 -52.4027 48.9284 0 -2887.5029592 4.92E-9 5.037E-5 -4.2382367,-1.625242,5.8634787,8.2235807,-22.6963017,-3.4047936 C01 [X(C13H8Cl4O2S1)] -1.4404061 0.4775595 -0.3918245 @ -0.000001474 -0.000026513 0.000001482 0.000018126 0.000008311 -0.000008785 -0.000025331 -0.000027833 0.000075013 0.000053696 -0.000032487 0.000063203 0.000167693 -0.000134240 0.000070105 0.000010499 -0.000004204 -0.000000369 -0.000014256 0.000071671 0.000005468 -0.000221139 0.000044752 0.000011496 -0.000012949 0.000009014 0.000010381 0.000003073 -0.000014839 0.000017753 0.000056488 0.000064727 -0.000005972 0.000055472 -0.000016690 -0.000004088 -0.000042404 -0.000057428 0.000019970 -0.000015546 -0.000020970 -0.000017170 0.000042489 0.000051216 -0.000109979 0.000092550 0.000043859 -0.000108162 0.000006288 0.000004731 -0.000006013 -0.000135285 0.000060081 -0.000087054 -0.000017685 -0.000004842 0.000013918 0.000020149 -0.000009782 0.000015221 -0.000011330 0.000007569 -0.000006535 0.000002964 -0.000000240 -0.000001392 -0.000014956 0.000002376 0.000017350 0.000003673 -0.000009953 0.000017442 -0.000012587 -0.000012766 0.000004883 -0.000002828 0.000001518 0.000004293 -0.000000554 0.000000026 0.000004866 -0.000004836 0.000002937 0.000002673 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000190694 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H8Cl4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 362.01489999999984 0 1 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1958.inp" -scrdir="/scratch/" chk=000190694-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 000190694 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 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 34.9688527 34.9688527 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 3 3 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 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| 0.000237 0.000063 0.025117 0.007767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.540396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.7504032462 256 572 256 93 93 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.434569 0.000000 5.360524 4.885253 0.000000 8.131504 6.555801 3.246906 0.000000 3.468811 5.536484 6.868635 9.837955 0.000000 3.413380 6.632039 7.810502 10.646945 1.627174 0.000000 5.026194 5.221678 7.557247 10.436623 1.637084 2.838868 0.000000 2.823762 4.073598 5.107663 7.956364 1.928577 2.919638 2.815172 0.000000 4.113592 2.815282 3.135505 5.363316 4.751784 5.536292 5.313042 2.829452 0.000000 5.279673 3.171563 2.804771 4.135394 6.245978 6.971806 6.750378 4.324472 1.495994 0.000000 1.816033 4.618878 4.382926 7.179458 2.962274 3.493755 4.156623 1.403565 2.459025 3.816087 0.000000 4.132424 2.764812 5.009372 7.635046 2.807878 3.958370 2.911657 1.402853 2.471510 3.855765 2.445157 0.000000 4.618843 1.816394 4.106138 6.400248 4.141982 5.151694 4.302711 2.415850 1.418814 2.562032 2.803262 1.407352 0.000000 2.775143 4.118878 3.327090 5.858270 4.254053 4.812480 5.226065 2.428381 1.419720 2.515586 1.406324 2.825073 2.429483 0.000000 3.629410 6.629726 6.944853 10.133189 1.911806 2.882084 2.861021 3.041641 5.634741 7.085950 3.662060 4.010488 5.210028 4.953337 0.000000 5.803501 4.143545 1.814152 2.812741 7.147634 7.949187 7.726692 5.233213 2.553375 1.419926 4.562995 4.882263 3.650666 3.224045 7.682438 0.000000 6.228028 3.368042 4.115737 4.620176 7.005757 7.582123 7.384371 5.157295 2.516837 1.418946 4.766797 4.544318 3.236053 3.550095 8.102040 2.438034 0.000000 7.073475 5.043440 2.798520 1.810483 8.526739 9.276975 9.068704 6.603361 3.843435 2.458672 5.910903 6.186914 4.879065 4.533637 9.094474 1.412899 2.809957 0.000000 7.423194 4.431660 4.633892 4.090287 8.406522 8.962698 8.777870 6.542210 3.820100 2.461714 6.068039 5.923830 4.578212 4.770129 9.449047 2.820161 1.409061 2.433815 0.000000 7.799314 5.174856 4.118032 2.771828 9.090337 9.735191 9.543328 7.171059 4.345908 2.850744 6.559701 6.635012 5.265182 5.177582 9.898095 2.451975 2.445187 1.409080 1.411322 0.000000 4.982171 2.918916 5.915352 8.499398 2.833045 4.097519 2.305656 2.158496 3.476104 4.759777 3.427292 1.096821 2.200773 3.921487 4.106021 5.793508 5.319436 7.053355 6.669613 7.439389 0.000000 2.884080 4.989740 3.153077 5.420354 5.127967 5.504339 6.233468 3.418453 2.175851 2.710048 2.167207 3.918611 3.423872 1.093557 5.659688 3.084398 3.718413 4.246516 4.725925 4.949739 5.014941 0.000000 2.876674 7.020892 6.655258 9.829112 2.467308 3.030512 3.767235 3.201710 5.583920 6.980080 3.381315 4.394059 5.436662 4.667023 1.097942 7.477310 8.052358 8.870963 9.357888 9.728276 4.731021 5.192240 0.000000 4.488847 7.483777 8.037891 11.230047 2.430751 3.077994 3.066106 3.967259 6.662920 8.131148 4.666601 4.867056 6.149393 5.996816 1.099107 8.767507 9.097733 10.179933 10.463059 10.958098 4.787452 6.702653 1.827092 0.000000 4.148698 6.204535 6.493712 9.706999 2.461857 3.778294 2.977430 3.145034 5.452707 6.849857 3.848456 3.828716 4.941027 4.960740 1.098406 7.344464 7.937860 8.749242 9.250548 9.617295 3.861202 5.717664 1.835500 1.823912 0.000000 6.215170 3.180278 4.973123 5.714237 6.640515 7.111652 6.924989 4.919732 2.701525 2.168857 4.711195 4.245453 3.086654 3.707780 7.949774 3.426582 1.094069 3.904020 2.175830 3.437424 4.917101 4.053440 7.977869 8.879136 7.870232 0.000000 8.227234 4.987943 5.727880 4.943428 9.085086 9.552465 9.383793 7.283922 4.690845 3.451005 6.877740 6.613272 5.310370 5.641436 10.261509 3.914193 2.174969 3.425019 1.094033 2.171644 7.279903 5.620037 10.204158 11.242637 10.105388 2.509058 0.000000 8.817236 6.127971 4.966433 2.879411 10.183075 10.808977 10.624688 8.264110 5.439516 3.944332 7.632026 7.716574 6.338287 6.241738 10.980059 3.437683 3.443042 2.168194 2.187630 1.093682 8.499279 5.946486 10.793686 12.043829 10.687691 4.350879 2.518504 0.000000 C13H8Cl4O2S 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 0 362.01489999999984 AuxInfo=1/0/N:15,19,17,20,14,12,10,9,18,13,11,8,16,4,2,1,3,6,7,5/E:(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,18.1,19.1/rA:28ClClClClSO1O1C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHH/rB:;;;;s5;s5;s5;;s9;s1s8;s8;s2s9s12;s9s11;s5;s3s10;s10;s4s16;s17;s18s19;s12;s14;s15;s15;s15;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4198991 0.1133069 0.1007841 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= 12246 NPrTT= 59092 LenC2= 9744 LenP2D= 29217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.62D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 239 239 239 239 239 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -2886.86087781169 -2885.72143805157 1.139439760123 -2885.60900846549 0.112429586082 -2886.98546560681 -1.376457141318 -2887.43796771831 -0.452502111498 -2887.45602016450 -0.018052446194 -2887.49422012203 -0.038199957527 -2887.49950882311 -0.005288701080 -2887.50235776030 -0.002848937193 -2887.50262994544 -0.000272185140 -2887.50264045994 -0.000010514500 -2887.50264320391 -0.000002743967 -2887.50295879850 -0.000315594589 -2887.50295868250 0.000000115999 -2887.50295863301 0.000000049486 -2887.50295911138 -0.000000478371 -2887.50295920796 -0.000000096577 -2887.50295921761 -0.000000009655 -2887.50295921858 -0.000000000960 -2887.50295921857 0.000000000009 -2887.50295921862 -0.000000000055 -2887.50295922 21 2.878161548493e+03 -1.116299336229e+04 3.230578451336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795722. IVT= 218698 IEndB= 218698 NGot= 939524096 MDV= 398215543 LenX= 398215543 LenY= 398149566 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= 32896 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549585784. 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= 32896 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= 1.74D-14 1.15D-09 XBig12= 5.51D+02 6.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.74D-14 1.15D-09 XBig12= 1.58D+02 1.84D+00. 84 vectors produced by pass 2 Test12= 1.74D-14 1.15D-09 XBig12= 1.03D+00 1.43D-01. 84 vectors produced by pass 3 Test12= 1.74D-14 1.15D-09 XBig12= 1.86D-03 3.68D-03. 79 vectors produced by pass 4 Test12= 1.74D-14 1.15D-09 XBig12= 6.22D-07 7.01D-05. 20 vectors produced by pass 5 Test12= 1.74D-14 1.15D-09 XBig12= 7.33D-11 9.32D-07. 3 vectors produced by pass 6 Test12= 1.74D-14 1.15D-09 XBig12= 1.69D-14 3.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 438 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.566 16.359 201.471 8.276 9.952 146.844 491.330 26.234 449.479 -3.731 -1.306 311.276 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2303.800S 2017-10-18T04:17:56.000+02:00 -100.73929 -100.73102 -100.73065 -100.72663 -88.30671 -18.77113 -18.77060 -10.01296 -10.00629 -10.00319 -9.99944 -9.98639 -9.97754 -9.96812 -9.96208 -9.96175 -9.96028 -9.94955 -9.94556 -9.94433 -9.21815 -9.20993 -9.20956 -9.20554 -7.89854 -7.04426 -7.03605 -7.03558 -7.03172 -7.03015 -7.02949 -7.02201 -7.02165 -7.02116 -7.02091 -7.01750 -7.01683 -5.91818 -5.91661 -5.91578 -0.97815 -0.88493 -0.86634 -0.85284 -0.82642 -0.80102 -0.78994 -0.78256 -0.75566 -0.72831 -0.70742 -0.69178 -0.69019 -0.63695 -0.60072 -0.59254 -0.57266 -0.55461 -0.50527 -0.49054 -0.48553 -0.46607 -0.45862 -0.44129 -0.43936 -0.43572 -0.43011 -0.42441 -0.41509 -0.41243 -0.40016 -0.39294 -0.38907 -0.38657 -0.36973 -0.35820 -0.35810 -0.34617 -0.31904 -0.31802 -0.30584 -0.30343 -0.30052 -0.29375 -0.28851 -0.27563 -0.25892 -0.25464 -0.24906 -0.24776 -0.24442 -0.24290 -0.24123 -0.10773 -0.09570 -0.08716 -0.07401 -0.07345 -0.06473 -0.05409 -0.04156 -0.02445 -0.01035 -0.00397 0.00277 0.05052 0.06222 0.08090 0.09665 0.10620 0.11454 0.12081 0.12432 0.13209 0.13967 0.15639 0.16419 0.17314 0.18563 0.19327 0.19915 0.20742 0.21434 0.22601 0.23136 0.24910 0.25281 0.26036 0.26455 0.29608 0.29865 0.30509 0.31221 0.31463 0.32202 0.33007 0.33636 0.34144 0.34320 0.34899 0.35506 0.35870 0.36011 0.36724 0.37416 0.37892 0.38784 0.39442 0.40766 0.42780 0.43342 0.43928 0.45303 0.45643 0.46666 0.47223 0.49605 0.50309 0.51191 0.52611 0.53498 0.54377 0.55906 0.56320 0.57821 0.58836 0.59516 0.60429 0.63081 0.63643 0.64699 0.66518 0.66928 0.67629 0.68233 0.68933 0.71006 0.71327 0.72382 0.72847 0.73557 0.74206 0.76569 0.78062 0.78677 0.80404 0.82372 0.84274 0.85632 0.86557 0.88501 0.89441 0.89934 0.90844 0.92935 0.96214 0.97364 0.98713 0.99582 0.99969 1.02286 1.04556 1.06402 1.09153 1.10575 1.13656 1.13950 1.16847 1.17389 1.20314 1.23150 1.30025 1.36475 1.37722 1.42523 1.53098 5.05130 5.07582 5.10442 5.84175 5.84899 5.85656 5.86572 5.87465 5.87657 5.88199 5.88660 5.89909 5.90333 5.91774 5.95785 7.35570 8.73641 8.81875 8.83562 8.90999 22.19784 22.38089 22.48751 22.49918 22.50711 22.55367 22.58360 22.61909 22.63551 22.64920 22.65757 22.74655 22.75241 41.40438 41.43906 191.60224 217.63348 217.72529 217.74186 217.82588 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 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 -0.001603 0.000633 0.013206 -0.003487 0.925948 -0.519692 -0.546995 -0.037954 0.454393 0.436026 -0.141452 -0.216277 -0.363589 -0.321063 -0.729270 -0.303895 -0.358210 -0.093509 -0.212208 -0.230343 0.335035 0.293150 0.278095 0.295975 0.270972 0.264666 0.245283 0.266166 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 19 20 Cl Cl Cl Cl S O O C C C C C C C C C C C C C -0.001603 0.000633 0.013206 -0.003487 0.925948 -0.519692 -0.546995 -0.037954 0.454393 0.436026 -0.141452 0.118758 -0.363589 -0.027914 0.115772 -0.303895 -0.093544 -0.093509 0.033075 0.035823 0.00000 1.46619225e+00 -5.31056044e-01 -1.55828786e-01 3.00566334e+02 1.63594112e+01 2.01471406e+02 8.27562196e+00 9.95201674e+00 1.46844427e+02 -3.7240 -1.5732 0.0018 0.0020 0.0021 5.6243 20.5431 30.6535 42.7417 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 20.5267 30.6407 42.7400 54.7794 74.6491 101.0043 114.4776 124.8448 154.2940 157.7914 169.3921 196.7689 202.9917 208.5226 214.0380 233.3316 250.6843 276.6936 310.5960 314.2975 327.3562 342.2903 391.1587 405.0761 444.3958 449.5120 452.9740 494.8285 505.2007 534.6576 576.3610 593.5894 642.0128 644.1800 706.1852 715.2972 724.3671 733.5318 791.8243 795.6894 830.2863 891.5033 894.5887 910.3917 927.5219 977.5853 978.6990 995.4445 1015.5505 1025.6403 1067.6785 1093.8187 1113.2906 1153.9788 1200.2270 1234.8465 1261.9171 1304.1455 1330.5731 1352.4458 1361.6442 1401.1069 1409.7449 1421.3769 1423.5362 1460.2473 1551.3718 1561.2731 1578.2840 1596.3672 3031.1132 3133.2249 3151.2315 3166.3340 3168.8862 3180.0226 3181.4984 3188.4376 11.5328 9.4987 14.2730 7.0389 16.0972 9.6412 5.6470 9.9770 2.6257 1.4896 14.0287 21.7265 6.1167 8.0339 5.8678 5.9155 5.3248 6.8477 17.6867 11.8049 11.5456 8.0940 10.3709 8.3779 6.5871 3.9950 9.6792 5.3448 4.0836 8.6811 8.2893 6.0383 9.1691 7.8628 7.4274 5.6741 3.9820 3.4722 1.7996 6.0747 7.6190 1.5087 3.1739 1.3852 1.3466 1.5096 1.3439 4.7598 1.8434 6.9211 3.7628 2.0244 2.0328 1.6954 1.4033 1.2295 2.9409 1.1402 4.1874 9.9749 9.9943 3.0024 1.0545 2.1638 1.0893 3.6442 8.7428 7.0863 7.7916 7.4800 1.0245 1.0920 1.0872 1.0930 1.0930 1.1071 1.0997 1.1082 0.0029 0.0053 0.0154 0.0124 0.0529 0.0580 0.0436 0.0916 0.0368 0.0219 0.2372 0.4956 0.1485 0.2058 0.1584 0.1898 0.1972 0.3089 1.0053 0.6871 0.7290 0.5587 0.9349 0.8099 0.7665 0.4756 1.1701 0.7711 0.6141 1.4621 1.6224 1.2535 2.2267 1.9224 2.1823 1.7105 1.2310 1.1008 0.6648 2.2660 3.0946 0.7065 1.4965 0.6764 0.6826 0.8500 0.7584 2.7789 1.1201 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