Gaussian 09 GINC-KIMIK2035 CBGUSER 000247039 EM64L-G09RevD.01 29-Jan-2018 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 239.05579999999986 0 1 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5947.inp" -scrdir="/scratch/" chk=000247039.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 000247039 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 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 1 1 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 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 9 15 4 5 6 17 7 8 9 10 18 19 20 11 21 12 22 13 14 23 15 24 15 25 16 26 16 27 28 1.7304 1.727 1.5179 1.5166 1.5338 1.1275 1.4067 1.4026 1.4038 1.4042 1.0961 1.0958 1.0985 1.3957 1.0906 1.3981 1.0901 1.397 1.3972 1.0915 1.3971 1.0897 1.3952 1.0896 1.3969 1.09 1.3987 1.0896 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 3 9 3 3 3 18 18 19 4 4 11 4 4 12 1 1 5 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 2 2 11 13 13 14 3 3 3 3 3 3 4 4 4 5 5 5 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 5 6 17 6 17 17 7 8 8 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 5 13 13 14 23 23 15 24 24 15 25 25 16 26 26 16 27 27 11 12 12 14 28 28 111.6049 113.1707 106.4975 109.3697 108.7821 107.2001 118.3856 122.2757 119.3386 120.9574 121.6512 117.3809 111.2682 112.1401 110.7205 108.0462 107.3979 107.0473 120.7047 119.9357 119.3591 120.6199 120.2621 119.118 120.1543 117.4016 122.4434 120.9709 119.6832 119.3456 118.6633 120.7217 120.6151 118.774 120.5975 120.6285 119.0075 120.3891 120.6034 120.4045 119.7045 119.891 119.0221 119.0797 121.8981 119.7889 119.9535 120.2576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 4 4 21 21 4 4 22 22 1 1 5 5 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 7 8 7 8 7 8 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 11 21 11 21 12 22 12 22 1 13 1 13 14 23 14 23 15 24 15 24 15 25 15 25 16 26 16 26 16 27 16 27 2 12 2 12 2 11 2 11 14 28 14 28 13 28 13 28 83.0244 -96.8678 -153.091 27.0167 -35.5603 144.5475 -152.436 28.7759 81.5612 -97.2268 -35.2236 145.9884 51.7671 -69.3816 171.1268 176.8673 55.7186 -63.773 -65.3518 173.4995 54.0079 179.7774 -0.4626 -0.3272 179.4329 -179.6637 0.3393 0.445 -179.552 0.1452 -179.542 178.9834 -0.7038 179.4884 -0.7241 0.6588 -179.5537 0.0252 -179.9593 -179.7362 0.2793 -0.2575 179.7291 179.7396 -0.2739 -179.3992 0.5261 0.2961 -179.7786 -0.221 179.7618 179.9908 -0.0264 -179.9036 0.168 0.0809 -179.8475 -179.9813 -0.053 0.0322 179.9605 0.1725 -179.9105 -179.7526 0.1644 -0.2085 179.8748 179.8088 -0.108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8256 NPrTT= 40840 LenC2= 7376 LenP2D= 24135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.48D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00384 0.00586 0.01455 0.01463 0.01990 0.02040 0.02080 0.02082 0.02089 0.02100 0.02114 0.02118 0.02123 0.02128 0.02131 0.02134 0.02139 0.02143 0.02166 0.02222 0.04181 0.05389 0.05426 0.05634 0.06549 0.12810 0.15719 0.15940 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16042 0.16114 0.16271 0.18601 0.19710 0.21954 0.22001 0.22543 0.23120 0.24399 0.24886 0.25001 0.25751 0.26539 0.26679 0.28937 0.30660 0.31203 0.32184 0.32582 0.33890 0.34145 0.34205 0.34664 0.34747 0.34806 0.34850 0.34867 0.34920 0.34952 0.35076 0.41589 0.41651 0.41931 0.42353 0.44946 0.45066 0.45680 0.45856 0.46015 0.46209 0.46295 0.48999 RFO step: Lambda=-1.63153574D-08. 1 2 0.00027364 0.00000004 0.00000010 0.00000010 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 3.47672 3.45134 2.90039 2.90268 2.93159 2.09398 2.68573 2.67636 2.67470 2.68564 2.08833 2.08875 2.08521 2.66492 2.07226 2.67497 2.06801 2.66149 2.66579 2.07071 2.66328 2.06702 2.65580 2.06737 2.66929 2.06696 2.67147 2.06962 2.06933 1.95763 1.99521 1.86990 1.90719 1.86560 1.86086 2.07518 2.14765 2.06030 2.13964 2.11254 2.02966 1.93753 1.94656 1.91709 1.89668 1.88487 1.87911 2.12239 2.08398 2.07682 2.11778 2.09894 2.06645 2.09235 2.03975 2.15108 2.12645 2.06448 2.09218 2.06973 2.11053 2.10293 2.07361 2.10732 2.10226 2.07572 2.09602 2.11144 2.09518 2.09169 2.09630 2.07905 2.08157 2.12256 2.08824 2.08819 2.10675 1.13309 -2.02020 -2.96645 0.16344 -0.90887 2.22102 -2.53142 0.66786 1.52049 -1.56342 -0.48688 2.71239 0.98250 -1.13540 3.06587 -3.09065 1.07464 -1.00728 -1.08023 3.08506 1.00315 3.12936 -0.01487 -0.00112 3.13784 -3.12937 0.00476 0.00062 3.13475 0.04295 -3.09491 3.12942 -0.00844 3.09101 -0.06360 0.00362 3.13219 0.00124 -3.13789 -3.13773 0.00633 -0.00026 3.13883 -3.13453 0.00457 -3.13067 0.01062 0.00730 -3.13460 0.00213 3.13956 -3.12624 0.01120 -3.14012 -0.00086 -0.00098 3.13828 3.13964 0.00038 0.00054 -3.13872 -0.00106 -3.14045 3.14084 0.00145 -0.00346 3.13590 -3.14089 -0.00153 -0.00002 0.00004 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00002 0.00003 0.00006 -0.00002 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00002 0.00032 0.00050 0.00029 0.00048 0.00034 0.00052 -0.00013 -0.00011 -0.00012 -0.00010 -0.00013 -0.00011 -0.00024 -0.00024 -0.00020 -0.00027 -0.00027 -0.00023 -0.00029 -0.00029 -0.00025 0.00019 0.00016 0.00002 -0.00001 -0.00018 -0.00026 0.00000 -0.00007 0.00004 0.00007 0.00002 0.00005 -0.00005 -0.00011 -0.00003 -0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00004 0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00005 0.00002 0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 0.00004 -0.00005 0.00011 -0.00007 0.00002 0.00007 -0.00001 0.00000 0.00000 0.00006 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 0.00012 -0.00008 0.00002 0.00001 0.00006 -0.00003 -0.00002 0.00006 -0.00007 0.00002 0.00000 -0.00005 -0.00003 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00008 -0.00003 -0.00005 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00005 0.00003 -0.00013 -0.00022 -0.00029 -0.00038 -0.00022 -0.00031 0.00007 -0.00011 0.00019 0.00002 0.00021 0.00004 0.00043 0.00043 0.00043 0.00031 0.00030 0.00030 0.00030 0.00030 0.00029 -0.00004 0.00003 0.00004 0.00011 0.00005 0.00000 -0.00003 -0.00009 -0.00005 -0.00001 0.00011 0.00015 0.00003 -0.00002 -0.00013 -0.00018 0.00000 0.00003 -0.00008 -0.00004 -0.00001 0.00001 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00002 0.00005 0.00006 -0.00012 -0.00004 -0.00015 -0.00008 0.00012 0.00005 0.00011 0.00003 -0.00010 0.00000 -0.00011 -0.00002 0.00011 0.00002 0.00010 0.00001 -0.00006 0.00016 -0.00011 0.00003 0.00011 -0.00003 -0.00001 0.00003 0.00007 -0.00005 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00002 0.00014 -0.00009 0.00000 0.00003 0.00006 -0.00001 -0.00005 0.00002 -0.00005 0.00004 -0.00004 -0.00006 -0.00004 0.00005 0.00007 0.00002 0.00004 0.00001 -0.00005 0.00003 0.00003 -0.00006 0.00009 -0.00001 -0.00008 0.00002 -0.00005 0.00003 -0.00003 -0.00002 0.00005 -0.00001 -0.00002 0.00003 0.00004 -0.00001 -0.00003 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 0.00002 0.00002 -0.00007 0.00006 0.00018 0.00028 0.00000 0.00010 0.00012 0.00021 -0.00007 -0.00022 0.00007 -0.00008 0.00008 -0.00007 0.00019 0.00019 0.00022 0.00004 0.00004 0.00007 0.00001 0.00001 0.00005 0.00015 0.00019 0.00006 0.00010 -0.00013 -0.00026 -0.00003 -0.00016 -0.00001 0.00006 0.00013 0.00020 -0.00002 -0.00012 -0.00016 -0.00026 -0.00001 0.00002 -0.00005 -0.00002 -0.00005 -0.00003 0.00009 0.00010 0.00000 0.00002 -0.00007 -0.00005 0.00000 0.00000 0.00010 0.00010 -0.00011 -0.00007 -0.00015 -0.00011 0.00014 0.00010 0.00013 0.00009 -0.00010 -0.00002 -0.00013 -0.00004 0.00014 0.00005 0.00013 0.00005 3.47666 3.45150 2.90028 2.90270 2.93170 2.09395 2.68571 2.67638 2.67478 2.68560 2.08831 2.08874 2.08520 2.66493 2.07227 2.67495 2.06802 2.66148 2.66579 2.07072 2.66326 2.06701 2.65579 2.06736 2.66928 2.06698 2.67146 2.06961 2.06933 1.95759 1.99519 1.87004 1.90710 1.86561 1.86089 2.07524 2.14764 2.06025 2.13966 2.11249 2.02970 1.93749 1.94650 1.91704 1.89673 1.88494 1.87914 2.12243 2.08399 2.07677 2.11781 2.09897 2.06638 2.09244 2.03974 2.15100 2.12647 2.06443 2.09221 2.06970 2.11050 2.10298 2.07360 2.10729 2.10229 2.07576 2.09601 2.11141 2.09515 2.09168 2.09635 2.07904 2.08156 2.12258 2.08826 2.08812 2.10681 1.13327 -2.01992 -2.96645 0.16354 -0.90875 2.22123 -2.53148 0.66764 1.52056 -1.56350 -0.48680 2.71232 0.98269 -1.13521 3.06610 -3.09062 1.07467 -1.00720 -1.08022 3.08507 1.00319 3.12951 -0.01468 -0.00106 3.13794 -3.12949 0.00450 0.00059 3.13458 0.04294 -3.09485 3.12955 -0.00824 3.09099 -0.06373 0.00346 3.13193 0.00122 -3.13786 -3.13778 0.00632 -0.00031 3.13880 -3.13444 0.00466 -3.13067 0.01065 0.00723 -3.13465 0.00212 3.13957 -3.12614 0.01130 -3.14023 -0.00093 -0.00113 3.13817 3.13978 0.00048 0.00066 -3.13864 -0.00116 -3.14047 3.14071 0.00141 -0.00332 3.13595 -3.14076 -0.00148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.001370 0.000274 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.151553e-08 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 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 16 9 15 4 5 6 17 7 8 9 10 18 19 20 11 21 12 22 13 14 23 15 24 15 25 16 26 16 27 28 1.8398 1.8264 1.5348 1.536 1.5513 1.1081 1.4212 1.4163 1.4154 1.4212 1.1051 1.1053 1.1034 1.4102 1.0966 1.4155 1.0943 1.4084 1.4107 1.0958 1.4093 1.0938 1.4054 1.094 1.4125 1.0938 1.4137 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 7 3 3 9 3 3 3 18 18 19 4 4 11 4 4 12 1 1 5 5 5 14 7 7 15 8 8 15 9 9 16 10 10 16 2 2 11 13 13 14 3 3 3 3 3 3 4 4 4 5 5 5 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 5 6 17 6 17 17 7 8 8 9 10 10 18 19 20 19 20 20 11 21 21 12 22 22 5 13 13 14 23 23 15 24 24 15 25 25 16 26 26 16 27 27 11 12 12 14 28 28 112.164 114.3174 107.1372 109.2738 106.8912 106.6196 118.8989 123.0511 118.0467 122.5925 121.0395 116.2912 111.0124 111.5298 109.841 108.6717 107.995 107.6652 121.6038 119.403 118.993 121.3398 120.2602 118.3986 119.8827 116.8692 123.2478 121.8365 118.2862 119.8731 118.5866 120.9242 120.489 118.809 120.7403 120.4505 118.9301 120.0933 120.9766 120.0452 119.845 120.1094 119.1208 119.2651 121.614 119.6475 119.6446 120.7078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D67 D68 5 5 6 6 17 17 4 4 6 6 17 17 4 4 4 5 5 5 17 17 17 3 3 8 8 3 3 7 7 3 3 10 10 3 3 9 9 4 4 21 21 4 4 22 22 1 1 5 5 5 5 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 7 8 7 8 7 8 9 10 9 10 9 10 18 19 20 18 19 20 18 19 20 11 21 11 21 12 22 12 22 1 13 1 13 14 23 14 23 15 24 15 24 15 25 15 25 16 26 16 26 16 27 16 27 2 12 2 12 2 11 2 11 14 28 14 28 13 28 13 64.9214 -115.7489 -169.965 9.3647 -52.0744 127.2552 -145.0395 38.2655 87.1179 -89.5771 -27.8964 155.4086 56.2929 -65.0535 175.6615 -177.0813 61.5723 -57.7128 -61.8925 176.7611 57.476 179.2993 -0.8519 -0.0641 179.7847 -179.2995 0.2728 0.0356 179.6079 2.4609 -177.3253 179.3026 -0.4837 177.1021 -3.6442 0.2077 179.4615 0.0708 -179.7877 -179.7787 0.3628 -0.0151 179.8418 -179.5952 0.2617 -179.374 0.6087 0.4182 -179.5991 0.1218 179.8838 -179.1204 0.6416 -179.9154 -0.0491 -0.0562 179.8101 179.888 0.0218 0.0307 -179.8355 -0.0609 -179.9344 179.9566 0.0831 -0.1984 179.6738 -179.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 239.05579999999986 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.861075 0.000000 3.059382 6.028319 0.000000 4.475435 4.511137 1.517865 0.000000 2.721237 6.735406 1.516589 2.509810 0.000000 3.463492 6.807070 1.533829 2.547286 2.489115 0.000000 4.949711 3.989296 2.512543 1.406703 3.260541 3.796992 0.000000 5.611359 3.991600 2.558298 1.402597 3.431692 2.941806 2.424779 0.000000 1.730385 8.032069 2.541814 3.778763 1.403758 3.252674 4.340673 4.799124 0.000000 4.005368 6.424780 2.550805 2.893484 1.404153 3.403980 3.585531 3.427194 2.399002 0.000000 6.342535 2.697262 3.807819 2.435548 4.513197 4.941979 1.395721 2.806708 5.658960 4.549075 0.000000 6.876281 2.696521 3.839238 2.433033 4.640938 4.316060 2.804070 1.398120 6.022069 4.426618 2.440976 0.000000 2.677831 8.910905 3.840852 4.922836 2.454815 4.499962 5.396563 5.847406 1.396976 2.799828 6.620224 6.997343 0.000000 4.499025 7.476792 3.836068 4.265929 2.437818 4.602234 4.796829 4.767864 2.769207 1.397191 5.685750 5.663606 2.418476 0.000000 7.163615 1.726972 4.301438 2.784166 5.059326 5.126081 2.402165 2.404021 6.361478 4.885062 1.397059 1.395218 7.311953 6.053652 0.000000 3.980797 8.658563 4.344138 5.114241 2.827672 5.055212 5.582438 5.829321 2.407355 2.426250 6.626343 6.839520 1.396873 1.398721 7.173583 0.000000 2.627368 6.416860 1.127517 2.132417 2.161587 2.155629 2.609133 3.369943 2.694072 3.395487 3.972658 4.512905 4.063454 4.553674 4.727260 4.823344 0.000000 4.213976 6.607717 2.184909 2.760536 3.454770 1.096124 3.929118 2.952367 4.244953 4.337949 4.926560 4.183810 5.545077 5.609724 5.006316 6.122329 2.532861 0.000000 4.170002 6.863000 2.195537 2.907262 2.728172 1.095831 4.286153 2.871585 3.610917 3.229003 5.293441 4.223363 4.650322 4.348127 5.243933 4.954365 3.092311 1.773849 0.000000 2.861332 7.860562 2.179819 3.490706 2.772431 1.098501 4.614736 4.029566 3.043086 3.870126 5.858144 5.407118 4.244419 4.867618 6.163967 5.026067 2.450344 1.768687 1.764467 0.000000 4.461269 4.848784 2.700893 2.167791 3.261022 4.129352 1.090579 3.414537 4.038732 3.803364 2.151734 3.894636 5.063633 4.868350 3.391058 5.413829 2.408306 4.349331 4.779717 4.741844 0.000000 5.695304 4.847263 2.783565 2.167185 3.567771 2.612994 3.416929 1.090106 4.883765 3.540436 3.896782 2.150896 5.895748 4.823670 3.390092 5.865992 3.734781 2.640933 2.201854 3.678598 4.321385 0.000000 4.882678 5.544977 2.761859 2.554009 2.163513 3.543834 3.295072 2.705551 3.395009 1.091456 4.002262 3.531343 3.891183 2.153630 4.081323 3.409609 3.735096 4.306717 3.222068 4.260101 3.802529 2.861530 0.000000 6.925909 2.847952 4.677649 3.426261 5.291723 5.902501 2.165539 3.896408 6.311646 5.333482 1.089729 3.425865 7.203828 6.351029 2.165621 7.215939 4.669900 5.882149 6.322916 6.756520 2.487161 4.986458 4.863496 0.000000 7.774964 2.847663 4.722225 3.422598 5.483658 4.956717 3.893639 2.166280 6.880623 5.148113 3.426120 1.089593 7.809465 6.316445 2.163992 7.560271 5.469530 4.754517 4.684030 6.053222 4.984199 2.483229 4.168519 4.322068 0.000000 2.808737 9.922037 4.705045 5.881411 3.437048 5.270392 6.296146 6.863952 2.163420 3.889820 7.551473 8.036456 1.090047 3.411245 8.317526 2.165595 4.755037 6.286778 5.491397 4.831672 5.845989 6.898716 4.981205 8.075814 8.865818 0.000000 5.588560 7.527166 4.705540 4.889790 3.420224 5.433422 5.368722 5.174263 3.858770 2.155930 6.050871 5.880339 3.405753 1.089573 6.268736 2.159299 5.497379 6.396990 5.038130 5.792196 5.548970 5.214731 2.472005 6.685834 6.411626 4.312727 0.000000 4.835559 9.517288 5.433035 6.168665 3.916560 6.106362 6.581041 6.839556 3.397334 3.413221 7.563037 7.793170 2.157746 2.162644 8.102099 1.088898 5.889913 7.183205 5.950532 6.026351 6.383008 6.856752 4.306785 8.096651 8.474735 2.495498 2.490398 0.000000 0.9154666 0.2023557 0.1865582 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65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74381 1.22405 0.97443 1.00951 1.08639 0.92576 1.80252 1.78444 1.80215 0.22699 0.22824 0.22744 0.92446 0.69652 0.91486 0.92850 0.56014 0.95518 0.74381 1.22405 0.97425 1.01009 1.08595 0.92472 1.78663 1.80030 1.80215 0.22817 0.22760 0.22709 0.72350 0.89147 0.91906 0.60377 0.91331 0.92926 1.17424 0.81398 0.71651 0.67172 0.86347 0.90434 0.88653 0.05094 0.16331 0.10896 1.17437 0.81388 0.75401 0.40440 0.88467 0.81005 0.90229 -0.10317 0.08428 -0.21754 1.17437 0.81383 0.75631 0.33698 0.88659 0.91746 0.79411 -0.21263 -0.22990 0.15210 1.17421 0.81426 0.72492 0.69945 0.93801 0.92876 0.85677 0.25049 0.22589 0.12394 1.17436 0.81399 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-0.4312 1.6141 -113.3590 -105.6694 -103.5869 -5.0709 -3.9758 -1.9027 -5.8206 1.8690 3.9516 -5.0709 -3.9758 -1.9027 -110.0504 32.4151 15.0275 -16.2779 17.8539 15.8196 4.5464 3.5638 7.9226 -14.6327 -5655.3087 -1103.1315 -668.0213 -417.6589 -187.3058 -377.3378 -96.5367 -59.9626 -128.2385 -1127.9347 -1024.1954 -302.9574 -43.4715 -44.5228 -108.0955 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 0 239.05579999999986 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.977200 0.000000 3.174339 6.189779 0.000000 4.536161 4.655849 1.534818 0.000000 2.825420 6.910799 1.536031 2.548304 0.000000 3.708380 7.006415 1.551330 2.592922 2.517761 0.000000 4.905723 4.107159 2.546344 1.421225 3.149224 3.897834 0.000000 5.755994 4.112388 2.594706 1.416266 3.637733 2.962315 2.432802 0.000000 1.839799 8.160720 2.589386 3.807966 1.415393 3.360038 4.203187 4.989150 0.000000 4.123531 6.686179 2.574949 2.982538 1.421182 3.366640 3.476524 3.762098 2.409366 0.000000 6.302117 2.797707 3.859658 2.471678 4.463265 5.058065 1.410215 2.826577 5.561380 4.521410 0.000000 6.994130 2.796474 3.894182 2.468798 4.826042 4.373340 2.821116 1.415534 6.185471 4.748094 2.457212 0.000000 2.776803 9.061705 3.898389 4.975081 2.484506 4.589152 5.237143 6.105584 1.408399 2.818717 6.501525 7.228945 0.000000 4.632103 7.740104 3.881322 4.361524 2.474840 4.586274 4.662501 5.132423 2.793127 1.410674 5.623072 6.023768 2.443210 0.000000 7.202994 1.826370 4.363544 2.829481 5.138040 5.225246 2.424238 2.428204 6.402283 5.047794 1.409347 1.405388 7.378083 6.220000 0.000000 4.101768 8.870346 4.403298 5.196056 2.868197 5.093964 5.426792 6.161700 2.429719 2.446521 6.525254 7.156205 1.412527 1.413682 7.295697 0.000000 2.622682 6.577985 1.108088 2.141447 2.139237 2.148910 2.746437 3.314954 2.679156 3.415721 4.094461 4.501771 4.074260 4.593660 4.788665 4.858636 0.000000 4.370312 6.867608 2.203930 2.841371 3.489884 1.105098 4.140189 2.916333 4.322409 4.349573 5.152916 4.225083 5.617266 5.632590 5.163913 6.173020 2.507500 0.000000 4.506268 7.005383 2.210634 2.916021 2.794874 1.105319 4.290370 2.925472 3.788168 3.180205 5.317251 4.283296 4.812669 4.334311 5.290452 5.036298 3.087912 1.795850 0.000000 3.152715 8.062760 2.187746 3.531484 2.736918 1.103446 4.712386 4.055600 3.110868 3.745297 5.972783 5.467525 4.270659 4.750803 6.263573 4.972079 2.459622 1.786693 1.783129 0.000000 4.332336 4.963402 2.729147 2.180066 3.008761 4.245694 1.096592 3.428787 3.742385 3.512770 2.165719 3.917681 4.702708 4.516485 3.416054 5.031496 2.634466 4.607779 4.773889 4.857494 0.000000 5.927598 4.958596 2.825491 2.182993 3.887325 2.583153 3.433135 1.094344 5.204560 4.021631 3.920725 2.162133 6.319064 5.367003 3.412195 6.383728 3.630420 2.425861 2.306112 3.668228 4.345425 0.000000 4.990963 5.862383 2.755869 2.646740 2.167117 3.447780 3.218570 3.074509 3.403173 1.095770 4.021697 3.906642 3.914432 2.174984 4.296030 3.438586 3.746186 4.283047 3.064034 4.091089 3.572630 3.354864 0.000000 6.827842 2.926887 4.730247 3.464092 5.181182 6.033642 2.184160 3.920380 6.133351 5.216608 1.093817 3.445649 6.969229 6.165441 2.178760 6.980821 4.829130 6.151494 6.341703 6.887821 2.503947 5.014479 4.806056 0.000000 7.929946 2.925798 4.779657 3.460282 5.727022 4.998000 3.915105 2.187168 7.111641 5.560875 3.446177 1.094003 8.137815 6.801345 2.174936 7.999283 5.432232 4.738165 4.760036 6.100327 5.011658 2.495307 4.634731 4.345445 0.000000 2.873638 10.038998 4.762629 5.921400 3.464899 5.383652 6.126959 7.099842 2.173660 3.912334 7.409174 8.242655 1.093790 3.442058 8.356198 2.186780 4.757833 6.368785 5.693082 4.901082 5.483602 7.301035 5.008027 7.811139 9.169177 0.000000 5.727279 7.835800 4.748356 4.997743 3.460211 5.389938 5.245924 5.573827 3.888286 2.174205 6.004419 6.296662 3.437438 1.095194 6.475034 2.179753 5.546983 6.404502 4.971909 5.642611 5.206543 5.799334 2.501507 6.506405 6.977335 4.352481 0.000000 4.950131 9.739455 5.498285 6.259025 3.963219 6.147209 6.422043 7.195550 3.423018 3.443092 7.454575 8.139019 2.173586 2.186015 8.235869 1.095042 5.932620 7.235877 6.036156 5.970445 5.987144 7.410650 4.348842 7.837059 8.960104 2.517154 2.522292 0.000000 0.8559627 0.1944735 0.1810908 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7330 LenP2D= 23936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1459.57163216610 -1459.64193967750 -0.070307511397 -1459.84262166729 -0.200681989791 -1459.85200328568 -0.009381618393 -1459.88542118706 -0.033417901378 -1459.88598302843 -0.000561841370 -1459.88609633164 -0.000113303211 -1459.88611492029 -0.000018588656 -1459.88611671014 -0.000001789844 -1459.88607598375 0.000040726384 -1459.88607615644 -0.000000172683 -1459.88607602276 0.000000133679 -1459.88607631259 -0.000000289830 -1459.88607631605 -0.000000003463 -1459.88607631613 -0.000000000080 -1459.88607631617 -0.000000000037 -1459.88607631618 -0.000000000013 -1459.88607632 17 1.455293966643e+03 -5.857130559772e+03 1.733165665985e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.41904327e-01 2.84294026e-01 -1.69650043e-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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009514673 -0.046276025 -0.003878098 0.041794183 0.015655110 0.011491988 0.004712691 -0.011783483 0.004099724 -0.007869509 -0.006696600 -0.001166331 0.003456325 -0.004324159 0.001713895 -0.003030601 -0.004826370 -0.006495820 -0.002391128 -0.001792912 0.002387356 -0.002433952 0.001517953 -0.005474135 0.002482119 0.028057379 0.003716332 0.005285975 0.005059610 -0.001916904 0.000300686 -0.002378642 0.007268925 0.001579013 0.003457563 -0.005978945 -0.007372830 -0.000482302 0.002186830 0.001582545 0.011152055 0.000259068 -0.019725692 -0.007135678 -0.005559301 -0.006998266 0.006495076 0.003514871 -0.001702029 0.010342223 -0.005121883 0.004679367 -0.003303532 -0.001730219 -0.000243435 0.005488432 -0.002226520 -0.003297227 -0.001142565 -0.000065728 -0.002379490 -0.002349615 0.001893519 -0.000538956 -0.000072057 -0.002850381 0.002302296 -0.000411862 0.000335413 0.001968655 -0.000276924 0.002473793 0.002397248 0.001778439 -0.001423377 -0.002266904 -0.001870792 0.000504937 0.000605221 0.003956641 0.000418042 -0.003381634 0.002163037 0.001622947 0.046276025 0.009040122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1459.89900469005 -1459.89905528789 -0.000050597844 -1459.89905538791 -0.000000100020 -1459.89905544643 -0.000000058516 -1459.89905550671 -0.000000060287 -1459.89905550843 -0.000000001716 -1459.89905550848 -0.000000000051 -1459.89905550848 0.000000000000 -1459.89905550849 -0.000000000010 -1459.89905551 9 1.454409293167e+03 -5.810973295694e+03 1.710603391143e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707780 -100.702668 -9.971625 -9.969388 -9.935498 -9.927673 -9.927268 -9.924893 -9.923785 -9.923628 -9.921886 -9.919720 -9.918874 -9.918675 -9.918362 -9.895380 -9.186783 -9.181688 -7.012255 -7.007399 -6.998982 -6.998643 -6.993750 -6.993416 -0.818221 -0.810720 -0.771624 -0.762473 -0.732612 -0.693051 -0.682565 -0.671982 -0.653464 -0.590486 -0.561966 -0.561394 -0.544041 -0.521735 -0.474720 -0.459924 -0.437267 -0.428053 -0.420118 -0.412274 -0.400256 -0.393287 -0.388037 -0.385120 -0.367588 -0.351039 -0.348221 -0.344615 -0.334462 -0.325843 -0.314663 -0.312866 -0.304749 -0.292867 -0.286708 -0.271963 -0.268734 -0.243295 -0.236716 -0.226135 -0.217138 -0.056922 -0.054328 -0.050533 -0.043730 -0.021966 -0.014957 0.077296 0.077965 0.088172 0.099103 0.107631 0.111724 0.122569 0.130652 0.137478 0.140720 0.145709 0.147727 0.159330 0.163502 0.171660 0.178926 0.190188 0.193666 0.214780 0.217839 0.231909 0.236653 0.246205 0.251331 0.257456 0.269697 0.282765 0.289654 0.303066 0.307693 0.314896 0.329103 0.334157 0.336366 0.346954 0.350092 0.358965 0.361055 0.366011 0.367089 0.382590 0.388195 0.393769 0.397271 0.405150 0.413193 0.414481 0.418829 0.431477 0.437240 0.451020 0.458840 0.470519 0.473344 0.479644 0.498161 0.523181 0.527700 0.538478 0.546946 0.561883 0.588533 0.604729 0.609590 0.615419 0.636614 0.641868 0.674730 0.683985 0.691958 0.702114 0.709553 0.732135 0.735256 0.748429 0.772121 0.800345 0.846292 0.869181 0.892271 0.902409 0.917694 0.926768 0.951930 0.969409 0.976723 1.010337 1.013985 1.036194 1.061494 1.062719 1.098095 1.113548 1.120362 1.131220 1.152496 1.183813 1.186854 1.234962 1.293001 1.320042 1.356843 1.428726 1.460504 1.496461 5.875251 5.881963 5.906344 5.909921 5.910859 5.930395 8.801919 8.849346 22.262805 22.351963 22.520944 22.532420 22.560224 22.564800 22.603605 22.627827 22.654484 22.674385 22.689781 22.711009 22.768198 22.772917 217.702748 217.756521 137.016860 137.016902 15.955456 15.956580 15.954788 15.955402 15.956897 15.954654 15.954554 15.954777 15.956024 15.954486 15.954487 15.954880 15.955195 15.956426 21.398180 21.398078 20.479572 20.479131 20.497311 20.497271 20.497487 20.497519 1.776962 1.898808 2.198167 2.223694 1.756909 1.604390 1.743081 2.028128 1.730055 1.475156 1.490448 1.541000 1.643825 1.410276 1.163698 1.301411 1.364886 1.358836 1.505011 1.365135 1.246842 1.244098 1.484861 1.468602 1.182192 1.128465 1.484937 1.249743 1.305346 1.443762 1.469617 1.470575 1.446980 1.746165 1.811784 2.291034 2.374415 1.141633 1.262925 1.617905 1.599972 1.384163 1.477597 1.498092 1.550337 2.646743 2.650190 1.646792 1.620045 1.247993 1.198220 1.309916 1.124886 1.175736 1.204870 1.343590 1.269657 1.243571 1.363576 1.255465 1.085515 1.196762 1.223599 1.535814 0.974292 1.349133 1.036400 1.173976 1.256955 1.276205 1.344645 1.462698 1.343735 1.373612 1.444076 1.395588 1.522791 1.452576 1.451287 1.638661 1.662748 1.863704 1.797303 1.644801 1.608141 1.722662 2.051221 1.782229 1.860775 1.878460 1.783280 1.989089 1.996480 1.716704 2.082983 2.027745 2.193748 2.097917 1.814058 1.766154 1.838083 2.236082 1.923655 2.488122 2.760386 1.922511 2.136205 2.046584 2.178924 2.352853 3.156905 3.135455 2.879692 2.005946 2.780667 2.785229 2.936890 3.025949 2.347186 2.506018 2.701976 2.638302 2.662369 2.863934 2.582706 2.714837 2.670418 2.960601 2.956775 2.963785 3.064570 2.953890 3.066982 3.020982 3.052912 3.092663 3.215074 3.113142 2.672812 2.787478 2.830389 2.782685 3.069712 2.755022 2.735147 3.140232 2.727305 2.957825 2.783353 2.992967 2.928166 3.028269 16.519513 16.517756 16.516308 16.580383 16.580559 16.512715 34.856781 34.883155 57.408446 57.404795 57.409295 57.406785 57.406879 57.407164 57.396914 57.401737 57.396011 57.399195 57.397480 57.389330 57.381059 57.384922 561.912934 561.976984 1.454409293167D+03 PT1808.800S 2018-01-29T01:23:08.000+01:00 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.015405 -0.015200 -0.354019 0.492769 0.610775 -0.736711 -0.401664 -0.376274 -0.422229 -0.357332 -0.219164 -0.241198 -0.243407 -0.251923 -0.158383 -0.231261 0.235521 0.233390 0.217113 0.243331 0.247804 0.248171 0.261126 0.254785 0.254374 0.254734 0.233357 0.236919 0.00000 -9.92767 -9.92727 -9.92489 -9.92378 -9.92363 -9.92189 -9.91972 -9.91887 -9.91868 -9.91836 -9.89538 -9.18678 -9.18169 -7.01225 -7.00740 -6.99898 -6.99864 -6.99375 -6.99342 -0.81822 -0.81072 -0.77162 -0.76247 -0.73261 -0.69305 -0.68256 -0.67198 -0.65346 -0.59049 -0.56197 -0.56139 -0.54404 -0.52174 -0.47472 -0.45992 -0.43727 -0.42805 -0.42012 -0.41227 -0.40026 -0.39329 -0.38804 -0.38512 -0.36759 -0.35104 -0.34822 -0.34462 -0.33446 -0.32584 -0.31466 -0.31287 -0.30475 -0.29287 -0.28671 -0.27196 -0.26873 -0.24330 -0.23672 -0.22613 -0.21714 -0.05692 -0.05433 -0.05053 -0.04373 -0.02197 -0.01496 0.07730 0.07797 0.08817 0.09910 0.10763 0.11172 0.12257 0.13065 0.13748 0.14072 0.14571 0.14773 0.15933 0.16350 0.17166 0.17893 0.19019 0.19367 0.21478 0.21784 0.23191 0.23665 0.24621 0.25133 0.25746 0.26970 0.28277 0.28965 0.30307 0.30769 0.31490 0.32910 0.33416 0.33637 0.34695 0.35009 0.35897 0.36106 0.36601 0.36709 0.38259 0.38819 0.39377 0.39727 0.40515 0.41319 0.41448 0.41883 0.43148 0.43724 0.45102 0.45884 0.47052 0.47334 0.47964 0.49816 0.52318 0.52770 0.53848 0.54695 0.56188 0.58853 0.60473 0.60959 0.61542 0.63661 0.64187 0.67473 0.68398 0.69196 0.70211 0.70955 0.73214 0.73526 0.74843 0.77212 0.80035 0.84629 0.86918 0.89227 0.90241 0.91769 0.92677 0.95193 0.96941 0.97672 1.01034 1.01399 1.03619 1.06149 1.06272 1.09809 1.11355 1.12036 1.13122 1.15250 1.18381 1.18685 1.23496 1.29300 1.32004 1.35684 1.42873 1.46050 1.49646 5.87525 5.88196 5.90634 5.90992 5.91086 5.93039 8.80192 8.84935 22.26281 22.35196 22.52094 22.53242 22.56022 22.56480 22.60360 22.62783 22.65448 22.67439 22.68978 22.71101 22.76820 22.77292 217.70275 217.75652 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 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0.52665 -0.49669 -0.83144 -0.41806 3.10471 -0.93643 -0.41325 0.70564 -0.56627 0.26478 -0.55491 -0.15929 -0.02917 0.72580 0.23137 -0.85820 -0.41415 0.01784 0.03300 -0.16406 -0.52100 -0.18205 -0.80991 0.37001 0.37509 0.23812 0.31563 0.00821 -0.49943 0.60098 -0.37528 -0.15179 0.92975 -0.18798 0.02830 -1.78273 -1.30459 -1.84251 -1.01248 0.27101 1.95907 -0.43354 1.87534 -1.38696 0.42466 -1.21591 -1.57712 0.00298 -0.00208 -0.00539 0.06507 0.00254 -0.01309 -0.01737 -0.13587 -0.07416 0.06751 -0.06974 0.08046 -0.03386 -0.05832 0.00766 -0.02060 -0.02471 0.06102 -0.01050 -0.06032 -0.00999 -0.02861 -0.00393 -0.03038 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 0.97473 1.00997 1.08695 0.93147 1.80240 1.78275 1.80237 0.22741 0.22897 0.22777 0.91789 0.66732 0.91356 0.95625 0.59722 0.97748 0.74383 1.22402 0.97455 1.01047 1.08719 0.92801 1.78554 1.80049 1.80154 0.22873 0.22799 0.22742 0.70339 0.88907 0.90768 0.64006 0.94234 0.93907 1.17427 0.81398 0.71799 0.66309 0.84991 0.91555 0.87666 0.05589 0.17026 0.09761 1.17441 0.81392 0.75334 0.42814 0.88328 0.78271 0.91025 -0.10089 0.14690 -0.24652 1.17441 0.81388 0.75536 0.37191 0.87572 0.90787 0.79372 -0.18103 -0.25183 0.13089 1.17424 0.81428 0.72370 0.71073 0.93237 0.92524 0.84918 0.25197 0.22434 0.12975 1.17439 0.81402 0.75244 0.55537 0.90217 0.78647 0.92402 0.11511 0.23588 0.11035 1.17438 0.81401 0.75025 0.57070 0.89057 0.78405 0.94091 0.04835 0.21704 0.21425 1.17450 0.81380 0.74043 0.76152 0.93656 0.73426 0.85691 0.11423 0.00820 0.23435 1.17439 0.81399 0.75308 0.55480 0.92198 0.90615 0.78449 0.17221 0.05743 0.22794 1.17438 0.81408 0.75272 0.52893 0.89123 0.78917 0.93689 0.01027 0.18329 0.14007 1.17438 0.81407 0.75153 0.53160 0.91049 0.79912 0.90788 0.11340 0.22404 -0.00193 1.17438 0.81407 0.75414 0.52101 0.90748 0.91523 0.79324 0.13848 0.00871 0.20844 1.17440 0.81414 0.75492 0.52558 0.88811 0.94016 0.77993 0.00538 0.15187 0.20097 1.17451 0.81398 0.75014 0.65656 0.76545 0.82810 0.93674 -0.00778 0.20423 -0.00870 1.17442 0.81416 0.75539 0.53999 0.90751 0.90965 0.78640 0.10006 0.02655 0.22195 0.50892 0.24562 0.51055 0.26236 0.51089 0.27217 0.51011 0.24441 0.51444 0.23883 0.51663 0.23067 0.51398 0.23029 0.51170 0.23330 0.51182 0.23493 0.51170 0.23189 0.51511 0.25258 0.51478 0.24957 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.072377 -0.061406 -0.335199 0.454470 0.609104 -0.735799 -0.370227 -0.404514 -0.374764 -0.366444 -0.221031 -0.224575 -0.235196 -0.235472 -0.113231 -0.236077 0.245452 0.227091 0.216939 0.245474 0.246726 0.252695 0.255729 0.255001 0.253253 0.256413 0.232314 0.235653 0.00000 -7.09156833e-01 4.25552107e-01 -2.65995098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8025 1.0816 -0.6761 2.2082 -115.4566 -107.8667 -102.3842 -6.4535 -6.2177 -0.4567 -6.8874 0.7024 6.1850 -6.4535 -6.2177 -0.4567 -131.5388 46.6761 2.6411 -21.1903 23.4596 7.4869 2.3224 7.1055 3.3159 -12.7961 -5917.5530 -1102.6990 -754.2890 -436.8214 -227.1292 -402.0051 -98.5242 -45.5535 -124.1231 -1176.8104 -1058.0996 -324.4249 -38.4927 -35.7843 -111.8479 0 -1459.8990555 3.771E-9 1.595E-5 -5.1206193,0.5222382,4.5983811,-4.7980115,-4.622731,-0.3395582 C01 [X(C14H12Cl2)] -0.7091568 0.4255521 -0.2659951 @ -0.000007118 0.000018644 0.000001564 0.000037919 0.000010105 0.000015897 0.000049322 -0.000005013 0.000037809 -0.000043151 -0.000014451 0.000004293 0.000004709 0.000043869 -0.000015445 -0.000006038 -0.000000153 -0.000046308 0.000001681 0.000004774 -0.000016779 0.000004922 0.000009433 0.000009632 -0.000019487 -0.000041323 0.000009561 -0.000006025 -0.000015142 -0.000001857 0.000016159 0.000005695 0.000007846 0.000006846 -0.000002410 0.000000037 0.000008516 0.000009127 -0.000006388 -0.000002779 0.000004895 0.000004362 -0.000057413 -0.000027517 -0.000011720 0.000009620 0.000007415 -0.000007734 -0.000008868 0.000006552 -0.000005632 -0.000001939 0.000004381 0.000007203 0.000001384 0.000002417 0.000005899 -0.000000098 0.000005578 0.000004501 0.000000723 -0.000005033 0.000003798 0.000007561 -0.000003466 -0.000004343 0.000010766 -0.000002256 0.000003463 -0.000005242 -0.000009276 0.000001467 -0.000001022 -0.000005747 0.000000547 -0.000003608 0.000003326 -0.000000153 0.000006141 -0.000001063 -0.000000301 -0.000003485 -0.000003360 -0.000001221 239.05579999999986 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000247039 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 239.05579999999986 0 1 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6516.inp" -scrdir="/scratch/" chk=000247039-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 000247039 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 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 12.0000000 1.0078250 1.0078250 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 1 1 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| 0.000159 0.000043 0.107808 0.032658 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.293741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1186.0615725225 200 456 200 65 65 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 0 239.05579999999986 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.977200 0.000000 3.174339 6.189779 0.000000 4.536161 4.655849 1.534818 0.000000 2.825420 6.910798 1.536031 2.548304 0.000000 3.708379 7.006415 1.551329 2.592922 2.517760 0.000000 4.905723 4.107159 2.546344 1.421225 3.149224 3.897834 0.000000 5.755995 4.112387 2.594706 1.416266 3.637733 2.962316 2.432801 0.000000 1.839798 8.160721 2.589386 3.807967 1.415394 3.360038 4.203188 4.989151 0.000000 4.123531 6.686179 2.574949 2.982537 1.421181 3.366639 3.476524 3.762098 2.409367 0.000000 6.302118 2.797706 3.859659 2.471678 4.463265 5.058065 1.410216 2.826577 5.561381 4.521410 0.000000 6.994131 2.796474 3.894183 2.468798 4.826042 4.373340 2.821116 1.415534 6.185472 4.748094 2.457212 0.000000 2.776802 9.061705 3.898390 4.975081 2.484507 4.589152 5.237143 6.105584 1.408399 2.818718 6.501526 7.228945 0.000000 4.632103 7.740104 3.881323 4.361524 2.474840 4.586274 4.662501 5.132423 2.793128 1.410674 5.623073 6.023769 2.443210 0.000000 7.202995 1.826370 4.363545 2.829481 5.138040 5.225246 2.424238 2.428204 6.402283 5.047794 1.409347 1.405388 7.378083 6.220000 0.000000 4.101768 8.870346 4.403299 5.196056 2.868197 5.093964 5.426792 6.161700 2.429719 2.446522 6.525254 7.156205 1.412527 1.413682 7.295698 0.000000 2.622682 6.577985 1.108087 2.141447 2.139237 2.148909 2.746437 3.314955 2.679156 3.415720 4.094462 4.501772 4.074260 4.593659 4.788665 4.858636 0.000000 4.370312 6.867608 2.203930 2.841372 3.489884 1.105098 4.140189 2.916334 4.322409 4.349573 5.152917 4.225083 5.617267 5.632591 5.163914 6.173021 2.507500 0.000000 4.506268 7.005382 2.210634 2.916021 2.794873 1.105319 4.290370 2.925472 3.788169 3.180205 5.317250 4.283296 4.812669 4.334311 5.290452 5.036298 3.087911 1.795850 0.000000 3.152714 8.062759 2.187745 3.531484 2.736918 1.103445 4.712385 4.055600 3.110868 3.745296 5.972782 5.467524 4.270659 4.750803 6.263572 4.972079 2.459621 1.786693 1.783128 0.000000 4.332336 4.963402 2.729148 2.180066 3.008761 4.245694 1.096592 3.428786 3.742385 3.512769 2.165720 3.917681 4.702707 4.516484 3.416054 5.031496 2.634466 4.607779 4.773888 4.857493 0.000000 5.927599 4.958595 2.825491 2.182993 3.887325 2.583154 3.433134 1.094344 5.204560 4.021630 3.920725 2.162132 6.319065 5.367003 3.412195 6.383728 3.630420 2.425862 2.306112 3.668228 4.345425 0.000000 4.990964 5.862383 2.755869 2.646740 2.167117 3.447780 3.218570 3.074509 3.403174 1.095770 4.021697 3.906642 3.914433 2.174984 4.296030 3.438586 3.746186 4.283047 3.064034 4.091088 3.572630 3.354864 0.000000 6.827842 2.926887 4.730247 3.464091 5.181182 6.033642 2.184160 3.920380 6.133351 5.216607 1.093817 3.445649 6.969229 6.165441 2.178760 6.980821 4.829130 6.151494 6.341703 6.887820 2.503947 5.014478 4.806056 0.000000 7.929946 2.925797 4.779657 3.460282 5.727022 4.998001 3.915104 2.187167 7.111642 5.560875 3.446177 1.094003 8.137815 6.801346 2.174936 7.999284 5.432232 4.738166 4.760036 6.100326 5.011658 2.495307 4.634731 4.345444 0.000000 2.873638 10.038998 4.762629 5.921400 3.464900 5.383652 6.126959 7.099843 2.173661 3.912334 7.409175 8.242656 1.093790 3.442058 8.356199 2.186779 4.757833 6.368786 5.693083 4.901082 5.483602 7.301035 5.008027 7.811139 9.169178 0.000000 5.727279 7.835800 4.748356 4.997743 3.460211 5.389938 5.245924 5.573826 3.888287 2.174205 6.004419 6.296662 3.437439 1.095195 6.475034 2.179753 5.546983 6.404502 4.971909 5.642610 5.206543 5.799334 2.501507 6.506405 6.977335 4.352481 0.000000 4.950131 9.739454 5.498286 6.259025 3.963219 6.147209 6.422043 7.195550 3.423018 3.443092 7.454575 8.139019 2.173586 2.186015 8.235869 1.095042 5.932620 7.235878 6.036156 5.970445 5.987143 7.410650 4.348842 7.837059 8.960104 2.517154 2.522292 0.000000 C14H12Cl2 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 0 239.05579999999986 AuxInfo=1/0/N:6,14,16,10,13,7,8,11,12,3,4,15,5,9,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3/rA:28ClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s4;s1s5;s5;s7;s8;s9;s10;s2s11s12;s13s14;s3;s6;s6;s6;s7;s8;s10;s11;s12;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8559628 0.1944735 0.1810908 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 40840 LenC2= 7330 LenP2D= 23936. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.98D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1459.61933352492 -1459.67602126011 -0.056687735187 -1459.85854637477 -0.182525114664 -1459.86258515268 -0.004038777910 -1459.89818385362 -0.035598700940 -1459.89876306857 -0.000579214955 -1459.89884567027 -0.000082601693 -1459.89887760323 -0.000031932960 -1459.89901857041 -0.000140967183 -1459.89901839097 0.000000179438 -1459.89901881066 -0.000000419683 -1459.89901900982 -0.000000199163 -1459.89901903601 -0.000000026192 -1459.89901903698 -0.000000000970 -1459.89901903714 -0.000000000156 -1459.89901903716 -0.000000000027 -1459.89901904 16 1.454409257386e+03 -5.810973167025e+03 1.710603318079e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 939524096 MDV= 737367713 LenX= 737367713 LenY= 737327272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083667. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.01D-14 1.15D-09 XBig12= 3.81D+02 7.91D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.01D-14 1.15D-09 XBig12= 6.18D+01 1.14D+00. 84 vectors produced by pass 2 Test12= 1.01D-14 1.15D-09 XBig12= 5.05D-01 1.10D-01. 84 vectors produced by pass 3 Test12= 1.01D-14 1.15D-09 XBig12= 5.69D-04 3.13D-03. 61 vectors produced by pass 4 Test12= 1.01D-14 1.15D-09 XBig12= 8.89D-08 2.55D-05. 10 vectors produced by pass 5 Test12= 1.01D-14 1.15D-09 XBig12= 1.00D-11 2.77D-07. 3 vectors produced by pass 6 Test12= 1.01D-14 1.15D-09 XBig12= 2.66D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 410 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.157 -5.516 144.813 -13.027 -0.105 123.791 379.149 -26.149 272.211 -44.688 5.591 243.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1691.500S 2018-01-29T01:30:24.000+01:00 -100.70778 -100.70267 -9.97163 -9.96939 -9.93549 -9.92767 -9.92727 -9.92490 -9.92379 -9.92362 -9.92189 -9.91973 -9.91887 -9.91868 -9.91837 -9.89538 -9.18679 -9.18169 -7.01226 -7.00740 -6.99899 -6.99865 -6.99375 -6.99342 -0.81822 -0.81072 -0.77162 -0.76248 -0.73261 -0.69305 -0.68257 -0.67198 -0.65346 -0.59049 -0.56197 -0.56139 -0.54404 -0.52174 -0.47472 -0.45993 -0.43727 -0.42805 -0.42012 -0.41228 -0.40025 -0.39329 -0.38804 -0.38512 -0.36759 -0.35104 -0.34822 -0.34462 -0.33446 -0.32585 -0.31466 -0.31287 -0.30475 -0.29287 -0.28671 -0.27197 -0.26872 -0.24330 -0.23672 -0.22614 -0.21713 -0.05692 -0.05433 -0.05053 -0.04373 -0.02197 -0.01496 0.07729 0.07796 0.08818 0.09910 0.10762 0.11174 0.12256 0.13065 0.13748 0.14072 0.14571 0.14772 0.15932 0.16351 0.17166 0.17892 0.19018 0.19368 0.21478 0.21784 0.23192 0.23665 0.24620 0.25133 0.25745 0.26968 0.28272 0.28965 0.30305 0.30768 0.31489 0.32911 0.33416 0.33637 0.34694 0.35009 0.35896 0.36107 0.36601 0.36708 0.38259 0.38813 0.39374 0.39725 0.40515 0.41317 0.41448 0.41885 0.43147 0.43723 0.45102 0.45887 0.47052 0.47333 0.47965 0.49817 0.52318 0.52770 0.53845 0.54696 0.56187 0.58853 0.60472 0.60957 0.61542 0.63662 0.64187 0.67470 0.68398 0.69199 0.70212 0.70955 0.73217 0.73525 0.74844 0.77216 0.80037 0.84628 0.86915 0.89227 0.90241 0.91769 0.92677 0.95193 0.96943 0.97672 1.01036 1.01397 1.03620 1.06146 1.06273 1.09809 1.11354 1.12038 1.13121 1.15249 1.18380 1.18684 1.23494 1.29299 1.32005 1.35685 1.42871 1.46051 1.49647 5.87529 5.88195 5.90641 5.90990 5.91087 5.93035 8.80191 8.84934 22.26280 22.35196 22.52094 22.53242 22.56022 22.56479 22.60360 22.62783 22.65448 22.67438 22.68978 22.71101 22.76820 22.77291 217.70275 217.75652 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 C C C C C C C C C C C C C C H H H H H H H H H H H H -0.072323 -0.061465 -0.335416 0.454647 0.609001 -0.735714 -0.370162 -0.404543 -0.374720 -0.366350 -0.221097 -0.224659 -0.235100 -0.235571 -0.113102 -0.236099 0.245494 0.227089 0.216913 0.245461 0.246671 0.252672 0.255684 0.255006 0.253270 0.256392 0.232358 0.235666 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl C C C C C C C C C C C C C C -0.072323 -0.061465 -0.089922 0.454647 0.609001 -0.046251 -0.123492 -0.151871 -0.374720 -0.110666 0.033908 0.028611 0.021292 -0.003214 -0.113102 -0.000433 0.00000 6.37552067e-01 3.57751553e-01 4.69471421e-01 2.23156758e+02 -5.51639479e+00 1.44812616e+02 -1.30268555e+01 -1.04779853e-01 1.23791111e+02 -7.5836 0.0028 0.0029 0.0032 1.5960 4.4194 23.1869 29.7819 45.2455 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 22.9450 29.7670 45.2406 103.3734 142.0501 147.0012 176.8125 194.3172 275.4957 281.9883 299.3602 306.6353 351.0386 385.2398 401.8352 408.1609 452.9997 469.9781 487.8626 552.9054 593.0073 625.2808 648.1854 662.9188 720.2276 733.2405 750.8730 762.6633 808.3658 830.9414 836.3228 869.8313 950.8551 953.1635 968.3711 984.5611 988.9417 999.3650 1011.0009 1036.8288 1053.3162 1063.1806 1075.9315 1115.4630 1125.5843 1171.0561 1188.7477 1191.9317 1214.9520 1257.3148 1292.2684 1297.1251 1313.2188 1368.2067 1378.6844 1389.2269 1396.4931 1425.3147 1457.2436 1477.8454 1478.9664 1486.8352 1572.9134 1584.8406 1599.8141 1604.0479 2983.4033 2992.9803 3080.3202 3090.5895 3129.5274 3131.1217 3144.1254 3147.8062 3159.3623 3167.5997 3171.1596 3175.0846 4.2765 6.1045 7.1933 4.3536 5.6709 6.0888 7.4576 4.5130 3.8376 1.6533 4.0540 2.1316 5.4283 7.3663 5.0569 2.9082 3.8126 4.4057 3.4922 3.5184 4.2833 6.8992 3.9388 6.1945 4.0417 3.8496 3.3353 1.2474 3.3885 1.2545 1.5758 1.3604 1.3606 1.3438 1.3732 2.2500 1.3332 4.0366 5.9500 2.0995 1.6470 2.4787 2.4039 1.5183 1.5733 1.0798 1.1237 2.1439 2.0101 1.7921 1.3355 1.3454 1.5141 5.7871 5.4058 1.6091 1.8214 2.1797 2.3304 1.4800 1.4558 1.0740 6.1246 7.3984 6.2695 6.9063 1.0374 1.0803 1.1004 1.0993 1.0899 1.0861 1.0901 1.0880 1.0951 1.0954 1.0967 1.0995 0.0013 0.0032 0.0087 0.0274 0.0674 0.0775 0.1374 0.1004 0.1716 0.0775 0.2141 0.1181 0.3941 0.6441 0.4811 0.2855 0.4610 0.5734 0.4897 0.6337 0.8875 1.5893 0.9750 1.6039 1.2352 1.2194 1.1080 0.4275 1.3046 0.5103 0.6494 0.6065 0.7248 0.7193 0.7587 1.2850 0.7682 2.3753 3.5832 1.3298 1.0766 1.6508 1.6396 1.1131 1.1744 0.8725 0.9355 1.7945 1.7482 1.6692 1.3140 1.3337 1.5385 6.3828 6.0540 1.8297 2.0928 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