Gaussian 09 GINC-KIMIK2032 CBGUSER 000108458 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 219.60219999999993 0 1 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4942.inp" -scrdir="/scratch/" chk=000108458.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108458 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 35 16 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 1 34.9688527 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 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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 R30 R31 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 10 10 4 5 6 7 5 8 9 10 17 11 13 12 18 19 20 21 22 23 24 12 14 25 15 26 16 27 16 28 29 1.7315 1.2247 1.496 1.4958 1.4923 1.4755 1.5079 1.4924 1.4943 1.4729 1.0882 1.4137 1.3884 1.3461 1.082 1.0961 1.0939 1.0958 1.0935 1.0967 1.095 1.4634 1.3845 1.0766 1.3983 1.0823 1.3952 1.0847 1.404 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 4 4 5 5 6 3 3 5 5 8 3 3 4 4 10 3 3 11 3 3 12 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 6 6 12 7 7 11 6 6 15 11 11 16 13 13 16 14 14 15 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 6 7 7 8 9 8 9 9 10 17 10 17 17 11 13 13 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 5 5 12 14 14 11 25 25 15 26 26 16 27 27 16 28 28 15 29 29 124.4407 121.4702 124.4452 121.4646 101.9072 120.1847 119.4291 118.9882 116.9143 112.222 121.8739 115.6996 120.352 117.1506 112.5535 108.9007 131.6311 119.4682 113.7488 124.713 121.5054 110.6484 114.4412 110.0891 106.5281 107.6336 107.2018 113.1726 110.8862 111.0693 105.2463 109.3246 106.798 127.0024 113.3579 119.6397 108.6057 122.1296 129.2647 106.8377 127.7644 125.3907 118.9344 122.3006 118.733 117.9231 121.5188 120.5581 120.8438 119.6596 119.4949 120.7009 119.7461 119.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 3 3 4 4 17 17 3 3 13 13 3 3 11 11 3 3 18 18 6 6 14 14 6 6 12 12 6 6 26 26 11 11 27 27 13 13 28 28 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 9 8 9 10 17 10 17 11 13 11 13 11 13 12 18 12 18 12 18 10 17 10 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 12 14 12 14 15 26 15 26 11 25 11 25 7 25 7 25 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 29 -138.3662 7.7815 -2.8811 143.2666 137.3791 -5.7973 1.896 -141.2804 142.3418 -37.63 -142.3128 37.7154 0.0124 -179.9594 -143.7867 34.1473 143.7701 -38.296 -0.0086 177.9253 1.5102 144.6221 -138.4983 4.6137 -156.0656 -35.7203 85.0845 -86.2116 34.1337 154.9385 55.5422 175.8875 -63.3078 64.2182 -177.7803 -59.1933 -4.5165 113.485 -127.928 -147.1246 -29.123 89.464 154.3313 -25.6883 83.2092 -96.8104 -61.4568 118.5236 -0.0122 -179.9595 179.9636 0.0162 179.9567 -2.1296 -0.0126 177.9011 0.0017 179.0611 -178.0064 1.0531 0.0067 -179.0813 179.9491 0.8611 -0.0129 -179.991 -179.9484 0.0735 0.0067 179.5268 -177.9823 1.5378 0.0065 -179.8853 179.9848 0.093 -0.0036 179.8884 -179.5245 0.3675 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7413 LenP2D= 25055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.40D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00294 0.00809 0.01056 0.01524 0.01756 0.01848 0.01984 0.02057 0.02073 0.02101 0.02109 0.02189 0.02210 0.02231 0.02253 0.02342 0.02856 0.03636 0.04664 0.04719 0.05274 0.05622 0.05790 0.06062 0.06133 0.08918 0.10177 0.11572 0.15416 0.15947 0.15997 0.15998 0.15999 0.16001 0.16014 0.16016 0.16032 0.16081 0.16091 0.16208 0.17610 0.18117 0.19651 0.20962 0.22019 0.22147 0.22920 0.23835 0.25074 0.25440 0.27105 0.27592 0.31609 0.31821 0.33101 0.33364 0.33994 0.34092 0.34188 0.34252 0.34425 0.34591 0.34844 0.35087 0.35188 0.35206 0.35441 0.35688 0.35957 0.36396 0.36462 0.39089 0.39569 0.42772 0.44027 0.46032 0.47351 0.49109 0.53909 0.92270 RFO step: Lambda=-4.90275123D-07. 1 2 3 0.00229214 0.00000421 0.00000000 0.00000397 0.00000066 0.00000066 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 R30 R31 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 A49 A50 A51 A52 A53 A54 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.64414 2.32346 2.94153 2.99668 2.85461 2.83967 2.94536 2.88965 2.88684 2.78101 2.06314 2.71019 2.65846 2.59176 2.05956 2.08899 2.07916 2.08847 2.07859 2.08905 2.08919 2.78264 2.66453 2.06422 2.68230 2.06990 2.67546 2.07049 2.67450 2.07019 2.07037 2.19791 2.09788 2.08185 2.14153 1.82708 2.06191 2.09795 2.09164 2.03212 1.95970 2.10193 1.99477 2.13462 2.01702 1.99160 1.87519 2.31502 2.09192 1.91613 2.16069 2.20616 1.91371 1.98183 1.91193 1.87956 1.88467 1.88951 1.98185 1.91475 1.91681 1.88462 1.87810 1.88492 2.07503 1.92079 2.28730 1.89188 2.11072 2.27999 1.91237 2.19626 2.17447 2.07879 2.12946 2.07466 2.07331 2.10600 2.10379 2.10901 2.08581 2.08833 2.10179 2.09353 2.08775 -2.50676 0.00626 -0.03489 2.47813 2.29302 -0.18036 -0.06069 -2.53407 2.49728 -0.69528 -2.53350 0.55713 -0.05639 3.03423 -2.53397 0.58726 2.50939 -0.65257 0.06121 -3.10074 0.01763 2.58250 -2.43729 0.12758 -2.84014 -0.73696 1.37771 -1.59826 0.50492 2.61958 0.88283 2.98601 -1.18251 0.63715 2.74760 -1.46639 -0.59402 1.51643 -2.69756 -3.09923 -0.98879 1.08041 -2.58352 0.57006 2.46343 -0.66618 -0.10903 3.04455 0.03352 -3.14150 -3.06485 0.04332 -3.12389 -0.00783 -0.03838 3.07769 -0.04256 3.11281 3.12005 -0.00776 0.00529 3.13331 -3.09852 0.02950 -0.01713 3.13823 3.08267 -0.04516 0.00864 -3.14147 -3.10824 0.02484 -0.01301 -3.13784 3.11484 -0.01000 0.01750 -3.14079 -3.11557 0.00932 -0.00019 0.00011 0.00013 0.00004 -0.00006 0.00013 0.00011 0.00002 0.00004 -0.00008 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00001 -0.00006 0.00004 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00006 -0.00006 -0.00001 0.00000 0.00002 0.00003 -0.00006 -0.00005 -0.00002 0.00005 0.00000 -0.00003 0.00003 -0.00005 -0.00006 0.00011 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00003 0.00003 0.00001 0.00002 -0.00004 0.00003 0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00002 0.00005 -0.00001 0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00004 -0.00003 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00005 0.00001 0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00059 0.00024 -0.00006 -0.00074 0.00030 0.00066 0.00125 0.00014 0.00024 -0.00011 0.00004 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 0.00000 0.00005 0.00001 -0.00006 0.00003 -0.00017 0.00011 0.00009 0.00010 0.00002 0.00003 0.00003 -0.00004 0.00002 0.00001 -0.00031 -0.00040 0.00019 0.00054 -0.00021 0.00033 0.00013 0.00009 -0.00039 0.00009 0.00031 0.00064 -0.00033 -0.00042 0.00000 0.00008 -0.00031 0.00021 -0.00012 -0.00054 0.00067 -0.00004 -0.00020 -0.00022 0.00028 0.00017 0.00004 -0.00008 -0.00011 -0.00033 0.00050 -0.00025 0.00031 -0.00035 0.00035 0.00000 0.00005 -0.00014 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0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00043 0.00019 0.00018 0.00005 0.00014 0.00001 -0.00024 0.00005 0.00010 0.00024 -0.00017 -0.00042 -0.00025 0.00032 -0.00002 0.00004 -0.00001 -0.00003 -0.00010 0.00014 -0.00003 0.00003 0.00004 -0.00004 -0.00004 0.00003 -0.00004 0.00017 -0.00012 0.00009 -0.00001 -0.00009 0.00013 -0.00002 -0.00012 -0.00001 -0.00005 0.00002 -0.00001 0.00002 0.00001 0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00005 -0.00005 0.00005 0.00000 0.00003 -0.00003 0.00000 -0.00019 0.00027 -0.00081 -0.00035 0.00055 -0.00014 -0.00008 -0.00076 -0.00153 -0.00133 -0.00140 -0.00120 -0.00083 -0.00063 0.00044 0.00094 0.00057 0.00107 -0.00002 0.00047 0.00039 -0.00016 0.00049 -0.00006 -0.00021 -0.00026 -0.00017 -0.00049 -0.00054 -0.00045 -0.00060 -0.00065 -0.00056 -0.00335 -0.00314 -0.00322 -0.00312 -0.00291 -0.00300 -0.00290 -0.00269 -0.00277 -0.00097 -0.00003 -0.00117 -0.00023 -0.00046 0.00048 0.00135 0.00042 0.00118 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-0.00065 0.00136 -0.00074 0.00008 -0.00202 -0.00313 -0.00354 -0.00218 -0.00258 -0.00079 -0.00119 0.00198 0.00283 0.00128 0.00213 0.00002 0.00086 0.00072 -0.00124 0.00110 -0.00085 -0.00033 -0.00018 -0.00034 -0.00108 -0.00093 -0.00109 -0.00164 -0.00149 -0.00165 -0.00692 -0.00621 -0.00618 -0.00593 -0.00522 -0.00519 -0.00546 -0.00475 -0.00472 -0.00319 -0.00241 -0.00326 -0.00248 -0.00104 -0.00026 0.00125 0.00020 0.00160 0.00056 -0.00012 0.00000 -0.00057 -0.00045 0.00074 0.00001 -0.00011 -0.00084 -0.00126 -0.00054 -0.00007 0.00065 -0.00025 0.00022 -0.00155 -0.00109 0.00028 0.00008 0.00017 -0.00003 -0.00004 0.00014 -0.00050 -0.00033 0.00003 -0.00015 0.00023 0.00005 3.64326 2.32369 2.94186 2.99565 2.85472 2.84033 2.94667 2.88972 2.88700 2.78078 2.06316 2.71015 2.65843 2.59170 2.05950 2.08897 2.07915 2.08846 2.07853 2.08897 2.08922 2.78245 2.66463 2.06427 2.68238 2.06993 2.67547 2.07050 2.67446 2.07020 2.07038 2.19763 2.09705 2.08222 2.14225 1.82692 2.06238 2.09809 2.09149 2.03178 1.95989 2.10248 1.99523 2.13387 2.01635 1.99191 1.87525 2.31475 2.09212 1.91598 2.16005 2.20697 1.91364 1.98166 1.91175 1.87980 1.88480 1.88957 1.98172 1.91481 1.91635 1.88521 1.87784 1.88514 2.07481 1.92113 2.28718 1.89192 2.11053 2.28009 1.91256 2.19618 2.17437 2.07872 2.12940 2.07480 2.07333 2.10601 2.10376 2.10894 2.08586 2.08835 2.10188 2.09344 2.08775 -2.50641 0.00805 -0.03698 2.47748 2.29438 -0.18110 -0.06061 -2.53609 2.49415 -0.69881 -2.53568 0.55454 -0.05718 3.03304 -2.53199 0.59009 2.51067 -0.65044 0.06123 -3.09988 0.01835 2.58126 -2.43618 0.12673 -2.84047 -0.73714 1.37736 -1.59934 0.50399 2.61849 0.88119 2.98452 -1.18416 0.63023 2.74139 -1.47257 -0.59995 1.51121 -2.70275 -3.10470 -0.99354 1.07568 -2.58672 0.56764 2.46017 -0.66865 -0.11007 3.04429 0.03476 -3.14130 -3.06325 0.04388 -3.12402 -0.00783 -0.03895 3.07724 -0.04182 3.11282 3.11994 -0.00860 0.00403 3.13277 -3.09860 0.03014 -0.01738 3.13844 3.08111 -0.04625 0.00892 -3.14139 -3.10807 0.02481 -0.01305 -3.13771 3.11434 -0.01032 0.01752 -3.14094 -3.11534 0.00937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000035 0.009640 0.002292 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.312402e-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 R30 R31 1 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 11 11 12 13 13 14 14 15 15 16 10 10 4 5 6 7 5 8 9 10 17 11 13 12 18 19 20 21 22 23 24 12 14 25 15 26 16 27 16 28 29 1.9284 1.2295 1.5566 1.5858 1.5106 1.5027 1.5586 1.5291 1.5277 1.4716 1.0918 1.4342 1.4068 1.3715 1.0899 1.1054 1.1002 1.1052 1.0999 1.1055 1.1056 1.4725 1.41 1.0923 1.4194 1.0953 1.4158 1.0957 1.4153 1.0955 1.0956 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A49 A50 A51 A52 A53 A54 4 4 5 5 6 3 3 5 5 8 3 3 4 4 10 3 3 11 3 3 12 4 4 4 19 19 20 4 4 4 22 22 23 1 1 2 6 6 12 7 7 11 6 6 15 11 11 16 13 13 16 14 14 15 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 6 7 7 8 9 8 9 9 10 17 10 17 17 11 13 13 12 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 5 5 12 14 14 11 25 25 15 26 26 16 27 27 16 28 28 15 29 29 125.9308 120.1998 119.281 122.7004 104.6839 118.1387 120.2039 119.8423 116.4322 112.2827 120.4319 114.2916 122.3047 115.5665 114.1105 107.4405 132.641 119.8583 109.7861 123.7984 126.4039 109.6474 113.5505 109.5457 107.6906 107.9839 108.2607 113.5516 109.7072 109.825 107.981 107.6069 107.9981 118.8905 110.0534 131.0527 108.3969 120.9351 130.6336 109.5705 125.8366 124.5878 119.106 122.0089 118.8692 118.7917 120.665 120.5385 120.8375 119.5084 119.6523 120.4234 119.9506 119.6191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 6 6 7 7 6 6 7 7 4 4 5 5 7 7 4 4 5 5 6 6 8 8 9 9 3 3 3 5 5 5 9 9 9 3 3 3 5 5 5 8 8 8 3 3 4 4 17 17 3 3 13 13 3 3 11 11 3 3 18 18 6 6 14 14 6 6 12 12 6 6 26 26 11 11 27 27 13 13 28 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 9 8 9 10 17 10 17 11 13 11 13 11 13 12 18 12 18 12 18 10 17 10 17 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 12 14 12 14 15 26 15 26 11 25 11 25 7 25 7 25 16 27 16 27 16 28 16 28 15 29 15 29 14 29 14 -143.6266 0.3588 -1.9989 141.9866 131.3801 -10.3337 -3.4775 -145.1914 143.0839 -39.8364 -145.1588 31.9209 -3.2309 173.8488 -145.1859 33.6475 143.7773 -37.3893 3.507 -177.6596 1.01 147.9661 -139.6463 7.3098 -162.728 -42.2245 78.9368 -91.5737 28.9297 150.091 50.5825 171.0859 -67.7527 36.5062 157.4257 -84.018 -34.0346 86.885 -154.5588 -177.573 -56.6535 61.9028 -148.0251 32.6619 141.1439 -38.1692 -6.247 174.44 1.9203 -179.9948 -175.603 2.4819 -178.986 -0.4485 -2.1987 176.3388 -2.4387 178.3511 178.7659 -0.4444 0.303 179.5253 -177.5323 1.69 -0.9814 179.8071 176.6238 -2.5877 0.495 -179.9928 -178.0889 1.4234 -0.7451 -179.7852 178.4674 -0.5727 1.0025 -179.9542 -178.509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 219.60219999999993 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.655258 0.000000 4.059372 2.921942 0.000000 3.502161 3.350149 1.495996 0.000000 2.681364 2.335288 1.495846 1.507915 0.000000 5.320520 4.136766 1.492279 2.643867 2.643788 0.000000 4.683772 2.775164 1.475542 2.592297 2.592095 2.304941 0.000000 3.607597 3.566693 2.590470 1.492443 2.585052 3.886191 3.017541 0.000000 4.349285 4.731170 2.582224 1.494338 2.558678 3.079805 3.860893 2.479386 0.000000 1.731472 1.224707 2.594970 2.586094 1.472909 3.881274 3.044102 2.975868 3.808493 0.000000 6.282831 4.564346 2.364769 3.707133 3.706887 1.413686 2.257161 4.661254 4.331167 4.667376 0.000000 5.935940 3.851185 2.364115 3.676335 3.676075 2.336706 1.346104 4.223559 4.702261 4.245144 1.463410 0.000000 5.929518 5.191830 2.628208 3.347147 3.347483 1.388419 3.681244 4.746673 3.175735 4.729601 2.420199 3.648272 0.000000 7.571015 5.849236 3.689613 4.966104 4.966141 2.448914 3.608551 5.969750 5.354227 5.972556 1.384491 2.573521 2.833260 0.000000 7.277411 6.348272 3.848749 4.692156 4.692613 2.400355 4.626023 6.031918 4.454698 6.016382 2.760409 4.206186 1.398348 2.432699 0.000000 7.996507 6.625658 4.259099 5.356248 5.356551 2.789921 4.597922 6.548407 5.390485 6.541486 2.381708 3.792426 2.437155 1.395203 1.403998 0.000000 2.941053 3.065037 2.198517 2.226105 1.088189 2.825087 3.459408 3.484805 2.707081 2.140821 4.048942 4.341623 3.087851 5.135900 4.402139 5.265859 0.000000 4.488154 2.464532 2.272956 2.965321 2.981441 3.358126 1.082009 2.882702 4.382388 2.956359 3.293913 2.122500 4.714384 4.604113 5.704011 5.659413 3.989605 0.000000 3.352169 4.065129 3.474450 2.140690 3.069822 4.752641 4.051220 1.096103 2.708098 3.282759 5.662852 5.291014 5.442310 6.958340 6.776398 7.432214 3.801388 3.857594 0.000000 3.448221 2.944085 2.801402 2.185148 2.777950 4.226413 2.754078 1.093864 3.457528 2.675779 4.778029 4.030193 5.288406 6.139701 6.542872 6.901591 3.816088 2.249787 1.755041 0.000000 4.700272 4.462916 3.061515 2.133445 3.466414 4.118128 3.298934 1.095785 2.760073 4.001913 4.729168 4.295965 4.964079 5.942733 6.126481 6.544152 4.331702 3.202581 1.769146 1.762456 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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 29 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 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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|29 H 1S|2S 0.74385 1.22399 0.97472 1.01000 1.09580 0.89556 1.79033 1.79874 1.79929 0.22773 0.22698 0.22751 0.77079 0.87923 0.87946 0.65100 0.84244 0.91382 1.13255 0.85907 0.98472 0.84641 1.28557 1.09470 0.99153 0.38922 0.16887 0.34053 1.17411 0.81383 0.73331 0.50537 0.87778 0.90897 0.90536 -0.11889 -0.00258 0.08253 1.17422 0.81402 0.74423 0.36408 0.89081 0.89153 0.85142 0.03914 -0.05009 -0.06588 1.17411 0.81410 0.73498 0.48831 0.87311 0.94331 0.89466 0.03141 0.19142 0.11988 1.17430 0.81368 0.75253 0.44828 0.89002 0.91826 0.81831 -0.10987 -0.06377 0.15212 1.17437 0.81396 0.75972 0.50375 0.95835 0.87321 0.78929 0.09466 0.08739 0.21271 1.17417 0.81425 0.72588 0.70577 0.90748 0.93715 0.90246 0.19773 0.22119 0.17190 1.17417 0.81424 0.72613 0.70527 0.93925 0.87229 0.93561 0.22821 0.14145 0.23655 1.17459 0.81371 0.79333 0.52657 0.87071 0.89485 0.72662 0.09401 0.07984 0.19836 1.17433 0.81374 0.75870 0.40283 0.94089 0.88894 0.79722 -0.12750 -0.12762 0.15257 1.17434 0.81398 0.74965 0.55407 0.92321 0.91626 0.79974 0.14502 0.19017 0.23438 1.17431 0.81394 0.75113 0.53779 0.93224 0.91792 0.80061 0.07912 0.16436 0.22332 1.17431 0.81400 0.75020 0.54420 0.93322 0.91757 0.79819 0.07684 0.20456 0.23030 1.17436 0.81411 0.75290 0.51519 0.91969 0.90969 0.79707 0.03199 0.13333 0.23579 1.17438 0.81412 0.75536 0.51537 0.94066 0.89504 0.78556 0.15967 0.00136 0.19888 0.51262 0.18500 0.52011 0.22907 0.51274 0.25551 0.51673 0.25377 0.51192 0.25153 0.51821 0.26179 0.51386 0.25405 0.51178 0.24502 0.52001 0.22054 0.52415 0.24850 0.52075 0.22592 0.52047 0.25075 0.52073 0.24893 0.6627 2.4854 1.2410 2.8560 -100.8557 -97.8009 -100.1881 -6.4051 -4.8189 -5.1872 -1.2408 1.8140 -0.5733 -6.4051 -4.8189 -5.1872 138.2724 -14.9895 14.5071 46.5594 0.1081 12.5238 19.6162 -2.3742 12.4172 -3.8676 -3694.3697 -964.2820 -625.7754 -13.2319 -139.6985 3.4829 -27.3688 -58.8349 16.9438 -787.5020 -753.8101 -259.8745 -33.0850 -40.1416 13.8315 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 0 219.60219999999993 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.742528 0.000000 4.239550 3.177349 0.000000 4.186864 3.218650 1.556591 0.000000 2.798331 2.460517 1.585774 1.558617 0.000000 5.109210 4.531373 1.510593 2.732119 2.672036 0.000000 4.917461 3.110358 1.502690 2.652214 2.710625 2.385534 0.000000 4.802127 3.133133 2.646944 1.529136 2.671986 3.997785 3.034380 0.000000 5.032762 4.634157 2.673811 1.527651 2.623504 3.213025 3.952749 2.538402 0.000000 1.928393 1.229521 2.654151 2.654556 1.471645 3.870590 3.143948 3.107195 3.893989 0.000000 6.060266 5.087308 2.374314 3.789830 3.777368 1.434170 2.324275 4.750737 4.445291 4.701376 0.000000 5.936169 4.355793 2.352528 3.726718 3.768006 2.357562 1.371501 4.259523 4.772083 4.328110 1.472508 0.000000 5.485003 5.532532 2.672090 3.472811 3.323603 1.406798 3.777060 4.919861 3.392680 4.647345 2.458631 3.687345 0.000000 7.182806 6.435383 3.721140 5.073465 5.035081 2.474685 3.701521 6.097021 5.493740 5.997023 1.410011 2.619275 2.859899 0.000000 6.699591 6.788838 3.907197 4.835856 4.696854 2.436478 4.740974 6.227536 4.678110 5.949536 2.811657 4.263247 1.419411 2.456996 0.000000 7.457653 7.176116 4.313390 5.491820 5.401578 2.829252 4.713975 6.722752 5.577563 6.524239 2.432183 3.855380 2.465212 1.415790 1.415285 0.000000 2.708534 3.334402 2.265187 2.256093 1.091765 2.800016 3.572038 3.568192 2.740736 2.161099 4.081405 4.413052 2.968704 5.151665 4.314734 5.237512 0.000000 4.929226 2.617693 2.295201 2.994145 3.078255 3.436509 1.089870 2.855974 4.440400 3.066865 3.381695 2.200689 4.803426 4.724771 5.821252 5.791729 4.090430 0.000000 4.900391 3.571507 3.555263 2.167254 3.186236 4.863264 4.101898 1.105447 2.713653 3.490705 5.756598 5.346730 5.606117 7.081532 6.959282 7.595165 3.920399 3.874850 0.000000 4.560484 2.381633 2.855933 2.212067 2.826583 4.332782 2.795711 1.100243 3.510666 2.761295 4.891063 4.115771 5.422193 6.289511 6.708670 7.074192 3.866087 2.253704 1.780937 0.000000 5.865290 4.048776 3.058221 2.165743 3.536417 4.203613 3.219846 1.105173 2.847673 4.109135 4.759027 4.235043 5.162569 6.026012 6.347570 6.711774 4.397497 3.083042 1.788246 1.787166 0.000000 5.042074 5.109811 2.865257 2.210526 2.777210 2.935425 4.304802 3.515215 1.099943 4.181434 4.291565 4.929404 2.672406 5.157842 3.906917 4.988658 2.486763 4.975671 3.740678 4.386345 3.859781 0.000000 5.041920 4.864053 3.560860 2.166739 3.098906 4.249651 4.796120 2.760047 1.105477 4.131777 5.511125 5.750672 4.353380 6.582974 5.647031 6.628620 3.146396 5.117537 2.471546 3.742454 3.198387 1.784010 0.000000 6.075344 5.366242 3.132521 2.168302 3.520289 3.494762 4.189428 2.803561 1.105551 4.777220 4.516266 4.843855 3.714706 5.465004 4.819286 5.580340 3.744316 4.692373 3.052978 3.849163 2.665860 1.779828 1.788738 0.000000 6.767046 4.988332 3.411116 4.718199 4.773675 3.403865 2.197376 5.045716 5.796145 5.156104 2.277638 1.092336 4.672661 3.015797 5.061508 4.397554 5.459405 2.657868 6.147818 4.768483 4.913202 5.998361 6.762140 5.786510 0.000000 5.120043 5.572273 3.016198 3.384569 3.172265 2.193721 4.365031 4.901182 2.999854 4.538591 3.465991 4.548077 1.095346 3.954270 2.171592 3.446111 2.536352 5.291883 5.393783 5.503589 5.273239 2.054442 3.781426 3.515111 5.589009 0.000000 8.003007 7.058022 4.554455 5.944082 5.927199 3.470306 4.219700 6.819806 6.458870 6.762569 2.182757 2.933333 3.955457 1.095655 3.451693 2.186623 6.133567 5.133430 7.854560 6.913201 6.664385 6.199205 7.554006 6.359185 2.921855 5.049611 0.000000 7.233231 7.632457 4.831082 5.592398 5.423428 3.427907 5.782201 7.035965 5.208038 6.698468 3.907017 5.356606 2.178678 3.445575 1.095498 2.176526 4.866959 6.851644 7.669655 7.589493 7.183100 4.292379 6.075809 5.363561 6.151859 2.487965 4.352004 0.000000 8.445529 8.236408 5.407189 6.574599 6.480360 3.924731 5.743613 7.797959 6.586596 7.586873 3.428351 4.780351 3.452501 2.180274 2.176244 1.095592 6.266704 6.807936 8.668348 8.154046 7.743273 5.949260 7.626331 6.534295 5.173302 4.339596 2.519513 2.498758 0.000000 0.7475788 0.3053403 0.2927024 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= 191 191 191 191 191 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8001 NPrTT= 40277 LenC2= 7386 LenP2D= 24753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 189 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.23713709182 -1073.02838077715 2.208756314665 -1075.43472556666 -2.406344789507 -1075.58003280196 -0.145307235296 -1075.59780856519 -0.017775763235 -1075.59989196558 -0.002083400389 -1075.60018300553 -0.000291039950 -1075.60026904138 -0.000086035850 -1075.60027268288 -0.000003641500 -1075.60022829838 0.000044384501 -1075.60022832332 -0.000000024942 -1075.60022850890 -0.000000185578 -1075.60022866473 -0.000000155827 -1075.60022867913 -0.000000014405 -1075.60022868048 -0.000000001352 -1075.60022868061 -0.000000000124 -1075.60022868065 -0.000000000038 -1075.60022868062 0.000000000030 -1075.60022868 18 1.072483736386e+03 -4.870560711599e+03 1.549685821461e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.60734982e-01 9.77845077e-01 4.88235314e-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 29 17 8 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 1 -0.048390320 0.021226138 -0.012047873 -0.023670226 -0.029109417 -0.005338406 0.036594415 -0.029371383 0.003084122 -0.017538468 0.024489681 0.007384476 -0.012423063 0.017534553 -0.025113237 -0.002675080 0.007889241 -0.005180366 -0.026952950 -0.021892974 0.017873480 -0.009829448 -0.006933819 0.013007522 0.003097757 0.018066439 0.004306444 0.059981621 -0.017610859 0.009360699 -0.005177500 -0.014035650 0.006651853 0.014248324 0.009103000 -0.004706342 -0.004445431 0.006041000 -0.005464086 0.009965396 -0.003377263 0.000113936 0.010969758 0.004167703 -0.003650534 0.011778956 0.006293033 -0.003812818 -0.000562695 0.006776584 -0.002619066 -0.007969692 -0.000260824 0.000191087 -0.004250747 0.004495818 -0.000161787 -0.000655221 -0.006461001 -0.000603939 0.002480205 0.000573459 0.006024878 0.004611975 0.001661777 -0.004558697 -0.005142878 0.001583899 0.003020786 0.006345276 0.002348128 0.002183018 0.001876032 -0.009108621 0.003307147 -0.004687834 0.006695751 -0.001561299 0.003070170 -0.006219017 0.001931314 0.002996815 0.004724806 -0.002404072 0.006354856 0.000709821 -0.001218241 0.059981621 0.013860208 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1075.63505848328 -1075.63521244310 -0.000153959818 -1075.63521097251 0.000001470582 -1075.63521286818 -0.000001895666 -1075.63527293439 -0.000060066209 -1075.63527295081 -0.000000016422 -1075.63527299698 -0.000000046172 -1075.63527320690 -0.000000209914 -1075.63527323892 -0.000000032021 -1075.63527323927 -0.000000000352 -1075.63527323933 -0.000000000059 -1075.63527323935 -0.000000000024 -1075.63527323937 -0.000000000016 -1075.63527324 13 1.071186642922e+03 -4.804792135962e+03 1.517552815622e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 939524096 MDV= 760492183 LenX= 760492183 LenY= 760454106 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.690642 -18.807576 -10.051075 -9.964544 -9.956723 -9.955765 -9.924036 -9.919363 -9.917623 -9.913993 -9.913448 -9.913396 -9.913119 -9.912813 -9.909118 -9.903860 -9.169320 -6.993624 -6.983056 -6.981356 -1.012208 -0.842796 -0.794744 -0.751963 -0.744690 -0.693782 -0.684201 -0.658445 -0.640548 -0.623922 -0.575018 -0.557896 -0.524644 -0.499716 -0.482249 -0.459641 -0.450914 -0.429713 -0.425814 -0.418138 -0.408613 -0.398120 -0.393176 -0.381702 -0.376322 -0.369851 -0.361456 -0.355556 -0.352889 -0.341356 -0.328941 -0.316383 -0.304758 -0.302728 -0.280707 -0.272954 -0.266832 -0.258223 -0.253507 -0.225745 -0.202976 -0.099426 -0.066138 -0.048357 -0.034365 -0.000177 0.067269 0.075647 0.081387 0.091710 0.098734 0.108441 0.110977 0.116464 0.122356 0.124600 0.129779 0.138822 0.149814 0.153726 0.163245 0.168744 0.175259 0.185607 0.189373 0.195141 0.198622 0.207915 0.228043 0.229847 0.236631 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15.954797 15.952745 15.952950 15.954368 15.954103 15.954888 15.955717 15.955809 15.955340 15.955913 15.955889 21.398392 20.481229 20.495827 20.497527 2.708751 1.453732 1.500603 2.581070 1.702808 1.548127 1.618531 1.593488 1.421466 1.777576 1.560831 1.493091 1.397950 1.234177 1.663061 1.299881 1.552777 1.311307 1.385814 1.390412 1.427408 1.558654 1.374199 1.407595 1.404260 1.360187 1.281393 1.085606 1.057511 1.250327 1.332967 1.465195 1.211856 1.388704 1.763506 1.930730 2.062920 1.595439 2.529534 1.294908 1.234620 1.966580 1.756568 1.699361 2.417550 1.496721 1.198858 1.321478 1.518017 1.233473 1.270622 1.529144 1.161378 1.223519 1.151260 1.222651 1.206770 1.389934 1.347284 1.124261 1.108302 1.249328 1.450372 1.160880 1.257980 1.343554 1.500678 1.208582 1.211306 1.277437 1.431589 1.402760 1.513249 1.341978 1.382332 1.720606 1.403602 1.515492 1.829281 1.594577 1.647957 2.002560 1.953007 1.941334 1.628391 1.929050 1.955472 1.745054 1.750599 1.929165 2.292384 1.755510 1.729810 1.825840 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-0.00338 0.01453 -0.03843 0.09785 -0.04257 -0.00989 0.00123 -0.00254 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S 0.74386 1.22399 0.97480 1.01098 1.08647 0.92571 1.79916 1.80044 1.78725 0.22818 0.22799 0.22923 0.87056 0.88787 0.71638 0.94018 0.95535 0.70202 1.13257 0.85906 0.98476 0.85967 1.14488 1.06313 1.15762 0.34203 0.24896 0.33673 1.17431 0.81384 0.72979 0.58339 0.84125 0.89427 0.87021 -0.08095 0.03774 0.09955 1.17440 0.81403 0.74172 0.42733 0.86435 0.87393 0.81988 0.06416 -0.02450 -0.03876 1.17425 0.81407 0.73427 0.55212 0.85422 0.91429 0.88861 0.03247 0.15060 0.10643 1.17435 0.81374 0.75055 0.48398 0.87591 0.90448 0.81966 -0.13773 -0.07458 0.13387 1.17440 0.81406 0.75645 0.53605 0.94962 0.85753 0.79202 0.07434 0.10018 0.21976 1.17421 0.81429 0.72359 0.71576 0.89870 0.94153 0.88511 0.18261 0.21702 0.16619 1.17422 0.81426 0.72576 0.71417 0.93028 0.85581 0.93374 0.19766 0.13980 0.22810 1.17481 0.81376 0.79198 0.57181 0.80697 0.81518 0.76993 0.13015 0.10535 0.07112 1.17437 0.81382 0.75688 0.42957 0.92708 0.87755 0.79868 -0.12804 -0.12632 0.15369 1.17440 0.81400 0.75123 0.57026 0.91213 0.90737 0.78798 0.13090 0.18697 0.23103 1.17435 0.81399 0.74988 0.56016 0.91913 0.89700 0.80699 0.10087 0.16790 0.21205 1.17437 0.81404 0.75026 0.56321 0.91745 0.90372 0.79654 0.07702 0.20318 0.22125 1.17441 0.81413 0.75364 0.53155 0.90605 0.89630 0.80172 0.03129 0.13432 0.22723 1.17442 0.81416 0.75559 0.52655 0.93291 0.87875 0.78991 0.15284 0.01861 0.18894 0.50980 0.19512 0.51198 0.22694 0.50851 0.26976 0.50950 0.24012 0.50746 0.26480 0.51433 0.26182 0.50846 0.26573 0.50696 0.26194 0.51333 0.23264 0.51802 0.26323 0.51544 0.23633 0.51579 0.25715 0.51576 0.25525 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 29 Cl O 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 H -0.110412 -0.129409 0.036588 0.283472 -0.221327 0.255777 -0.274398 -0.718988 -0.713803 -0.051069 0.322716 -0.466274 -0.402329 -0.421048 -0.270634 -0.232674 0.295075 0.261075 0.221727 0.250377 0.227747 0.223850 0.225808 0.231105 0.254025 0.218754 0.248234 0.227053 0.228983 0.00000 1.05542076e+00 8.81183128e-01 9.86666578e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6826 2.2397 2.5079 4.3014 -105.9087 -95.1257 -104.6895 -7.1485 -10.2608 -3.9237 -4.0007 6.7822 -2.7815 -7.1485 -10.2608 -3.9237 152.2204 -15.0967 72.9308 37.5669 6.7513 37.1957 30.1411 -0.3955 23.4252 -9.1131 -3474.7158 -911.1813 -1152.2692 -79.0612 -291.1294 -25.3786 -16.0030 -182.4791 19.2188 -732.9072 -826.2807 -330.4527 -28.4260 -62.8039 8.7535 0 -1075.6352732 3.903E-9 9.165E-5 -2.9744297,5.0424358,-2.0680061,-5.3147349,-7.6286498,-2.9171727 C01 [X(C14H13Cl1O1)] 1.0554208 0.8811831 0.9866666 @ 0.000042952 -0.000044720 0.000180193 -0.000100999 -0.000052321 0.000058654 0.000126819 0.000061134 -0.000393723 -0.000084728 0.000080535 0.000334182 -0.000076475 -0.000166111 -0.000199480 0.000003074 0.000022143 0.000055105 0.000028716 -0.000199477 0.000255998 -0.000058715 -0.000047127 0.000042633 -0.000008952 0.000121020 -0.000054934 0.000107978 0.000153676 -0.000195689 -0.000055179 -0.000077455 0.000145254 0.000029379 0.000082337 -0.000166350 -0.000035798 -0.000017982 -0.000039492 0.000033565 0.000024817 -0.000017698 0.000038698 0.000006296 0.000005661 -0.000029797 0.000007016 -0.000011442 0.000012746 0.000058203 0.000052899 -0.000032952 0.000059088 -0.000063926 -0.000008198 0.000003116 -0.000018929 0.000025151 -0.000000873 -0.000012020 -0.000003262 0.000020615 -0.000023177 0.000026990 -0.000038873 0.000026634 0.000011785 -0.000028868 0.000000006 0.000007299 -0.000027784 0.000008720 0.000002239 -0.000003390 0.000009674 -0.000013866 0.000007952 0.000018292 0.000004223 0.000000803 0.000000076 0.000002193 0.000000402 0.000001549 0.000005112 -0.000004172 0.000001330 219.60219999999993 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000108458 EM64L-G09RevD.01 3-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 219.60219999999993 0 1 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5807.inp" -scrdir="/scratch/" chk=000108458-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 000108458 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 35 16 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 1 34.9688527 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 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 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 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| 0.000508 0.000103 0.025575 0.005134 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.523762e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1140.4173987862 194 448 194 61 61 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 29 29 29 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 0 219.60219999999993 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.742528 0.000000 4.239550 3.177349 0.000000 4.186864 3.218650 1.556591 0.000000 2.798331 2.460517 1.585774 1.558617 0.000000 5.109210 4.531373 1.510593 2.732120 2.672036 0.000000 4.917462 3.110358 1.502690 2.652214 2.710626 2.385534 0.000000 4.802127 3.133134 2.646944 1.529136 2.671986 3.997785 3.034380 0.000000 5.032762 4.634158 2.673811 1.527652 2.623504 3.213026 3.952749 2.538402 0.000000 1.928393 1.229521 2.654151 2.654556 1.471645 3.870590 3.143949 3.107196 3.893990 0.000000 6.060265 5.087307 2.374314 3.789829 3.777368 1.434170 2.324275 4.750737 4.445291 4.701376 0.000000 5.936169 4.355792 2.352528 3.726719 3.768006 2.357563 1.371501 4.259523 4.772084 4.328110 1.472508 0.000000 5.485003 5.532533 2.672091 3.472811 3.323603 1.406798 3.777060 4.919861 3.392681 4.647345 2.458631 3.687345 0.000000 7.182806 6.435382 3.721140 5.073465 5.035081 2.474684 3.701520 6.097021 5.493740 5.997023 1.410011 2.619275 2.859899 0.000000 6.699591 6.788837 3.907197 4.835856 4.696854 2.436478 4.740974 6.227535 4.678110 5.949536 2.811657 4.263247 1.419410 2.456996 0.000000 7.457653 7.176115 4.313390 5.491820 5.401578 2.829252 4.713974 6.722752 5.577563 6.524239 2.432183 3.855380 2.465212 1.415790 1.415285 0.000000 2.708533 3.334402 2.265187 2.256093 1.091765 2.800016 3.572038 3.568192 2.740736 2.161099 4.081405 4.413052 2.968705 5.151665 4.314733 5.237512 0.000000 4.929225 2.617692 2.295201 2.994145 3.078254 3.436509 1.089870 2.855974 4.440400 3.066865 3.381694 2.200689 4.803426 4.724771 5.821252 5.791729 4.090430 0.000000 4.900391 3.571507 3.555262 2.167253 3.186235 4.863264 4.101898 1.105447 2.713652 3.490706 5.756597 5.346730 5.606117 7.081531 6.959281 7.595164 3.920398 3.874849 0.000000 4.560483 2.381633 2.855933 2.212067 2.826583 4.332783 2.795711 1.100244 3.510667 2.761295 4.891063 4.115771 5.422194 6.289510 6.708671 7.074192 3.866087 2.253703 1.780937 0.000000 5.865290 4.048776 3.058221 2.165743 3.536417 4.203614 3.219846 1.105172 2.847673 4.109135 4.759026 4.235044 5.162569 6.026012 6.347570 6.711774 4.397496 3.083042 1.788245 1.787166 0.000000 5.042074 5.109811 2.865257 2.210526 2.777210 2.935425 4.304802 3.515214 1.099943 4.181434 4.291564 4.929404 2.672406 5.157842 3.906917 4.988658 2.486763 4.975671 3.740676 4.386345 3.859780 0.000000 5.041919 4.864054 3.560859 2.166738 3.098905 4.249650 4.796120 2.760047 1.105475 4.131778 5.511124 5.750672 4.353380 6.582973 5.647030 6.628619 3.146395 5.117536 2.471546 3.742455 3.198387 1.784009 0.000000 6.075344 5.366243 3.132521 2.168302 3.520289 3.494762 4.189428 2.803560 1.105552 4.777220 4.516266 4.843855 3.714706 5.465004 4.819286 5.580340 3.744317 4.692373 3.052978 3.849164 2.665860 1.779828 1.788738 0.000000 6.767046 4.988332 3.411116 4.718199 4.773675 3.403865 2.197376 5.045716 5.796146 5.156105 2.277638 1.092336 4.672661 3.015796 5.061508 4.397554 5.459405 2.657869 6.147818 4.768484 4.913202 5.998361 6.762140 5.786510 0.000000 5.120043 5.572273 3.016198 3.384569 3.172265 2.193720 4.365031 4.901182 2.999854 4.538591 3.465991 4.548077 1.095346 3.954269 2.171591 3.446111 2.536352 5.291883 5.393782 5.503589 5.273238 2.054442 3.781426 3.515111 5.589009 0.000000 8.003007 7.058022 4.554455 5.944082 5.927199 3.470306 4.219700 6.819806 6.458870 6.762569 2.182757 2.933334 3.955457 1.095655 3.451693 2.186623 6.133567 5.133430 7.854560 6.913201 6.664385 6.199205 7.554005 6.359185 2.921855 5.049611 0.000000 7.233230 7.632457 4.831082 5.592399 5.423428 3.427907 5.782201 7.035965 5.208039 6.698468 3.907018 5.356607 2.178677 3.445575 1.095498 2.176526 4.866959 6.851644 7.669654 7.589494 7.183100 4.292379 6.075808 5.363561 6.151859 2.487965 4.352004 0.000000 8.445529 8.236408 5.407188 6.574599 6.480360 3.924731 5.743612 7.797959 6.586596 7.586873 3.428351 4.780351 3.452501 2.180274 2.176244 1.095592 6.266705 6.807936 8.668347 8.154046 7.743272 5.949260 7.626330 6.534295 5.173301 4.339596 2.519512 2.498759 0.000000 C14H13ClO 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 0 219.60219999999993 AuxInfo=1/0/N:8,9,16,15,14,13,12,7,11,6,5,10,4,3,1,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,16.1/rA:29ClO1CCCC3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s4;s1s2s5;s6;s7s11;s6;s11;s13;s14s15;s5;s7;s8;s8;s8;s9;s9;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7475788 0.3053403 0.2927024 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= 8001 NPrTT= 40277 LenC2= 7386 LenP2D= 24753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 4.80D-04 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 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= 188 188 188 188 189 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1075.33307423255 -1075.10045052284 0.232623709711 -1075.47758292173 -0.377132398893 -1075.61262720300 -0.135044281268 -1075.63091611773 -0.018288914728 -1075.63467424970 -0.003758131973 -1075.63508926417 -0.000415014471 -1075.63516072080 -0.000071456631 -1075.63517280794 -0.000012087137 -1075.63521610367 -0.000043295727 -1075.63521158506 0.000004518613 -1075.63521686755 -0.000005282491 -1075.63521681934 0.000000048205 -1075.63521695400 -0.000000134656 -1075.63521695707 -0.000000003070 -1075.63521695745 -0.000000000387 -1075.63521695747 -0.000000000020 -1075.63521695749 -0.000000000013 -1075.63521696 18 1.071187068391e+03 -4.804792979535e+03 1.517553295401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 939524096 MDV= 760491863 LenX= 760491863 LenY= 760453786 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= 18915 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614064. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.01D-15 1.11D-09 XBig12= 5.12D+02 1.09D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.01D-15 1.11D-09 XBig12= 1.17D+02 2.01D+00. 87 vectors produced by pass 2 Test12= 9.01D-15 1.11D-09 XBig12= 5.07D-01 6.32D-02. 87 vectors produced by pass 3 Test12= 9.01D-15 1.11D-09 XBig12= 4.28D-04 2.81D-03. 59 vectors produced by pass 4 Test12= 9.01D-15 1.11D-09 XBig12= 1.24D-07 3.91D-05. 7 vectors produced by pass 5 Test12= 9.01D-15 1.11D-09 XBig12= 1.08D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 9.01D-15 1.11D-09 XBig12= 2.70D-15 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.688 10.614 142.920 6.832 -20.234 136.840 410.524 28.947 288.752 16.293 -78.375 267.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1870.100S Thu Aug 3 04:58:00 2017 -100.69063 -18.80757 -10.05107 -9.96453 -9.95671 -9.95576 -9.92403 -9.91935 -9.91762 -9.91398 -9.91344 -9.91339 -9.91312 -9.91281 -9.90911 -9.90386 -9.16931 -6.99361 -6.98304 -6.98134 -1.01221 -0.84279 -0.79474 -0.75196 -0.74469 -0.69378 -0.68420 -0.65844 -0.64055 -0.62392 -0.57501 -0.55789 -0.52464 -0.49971 -0.48225 -0.45964 -0.45091 -0.42971 -0.42581 -0.41813 -0.40861 -0.39812 -0.39317 -0.38170 -0.37632 -0.36985 -0.36146 -0.35556 -0.35289 -0.34135 -0.32894 -0.31638 -0.30476 -0.30272 -0.28070 -0.27295 -0.26683 -0.25822 -0.25351 -0.22574 -0.20297 -0.09942 -0.06613 -0.04835 -0.03436 -0.00017 0.06727 0.07566 0.08139 0.09172 0.09873 0.10844 0.11098 0.11648 0.12237 0.12461 0.12979 0.13884 0.14983 0.15374 0.16328 0.16875 0.17526 0.18563 0.18941 0.19515 0.19863 0.20791 0.22809 0.22986 0.23665 0.24422 0.25413 0.26911 0.27306 0.28206 0.28933 0.29454 0.31314 0.32701 0.33265 0.33867 0.34516 0.34702 0.35696 0.35907 0.36122 0.36645 0.37164 0.38349 0.39076 0.39715 0.40097 0.40690 0.41832 0.42297 0.43018 0.43165 0.44525 0.45707 0.47038 0.47586 0.48736 0.49936 0.52680 0.53449 0.54441 0.56629 0.57080 0.58594 0.60125 0.61209 0.61828 0.62915 0.66627 0.66968 0.69855 0.70763 0.72352 0.73987 0.74072 0.76152 0.78628 0.80897 0.83398 0.84456 0.85426 0.89796 0.91458 0.92654 0.95179 0.95560 0.97304 0.98111 0.99239 1.01595 1.04054 1.06761 1.07581 1.10544 1.13179 1.14538 1.17366 1.19551 1.21826 1.22381 1.25325 1.25973 1.29788 1.31670 1.35872 1.42698 1.46188 1.66160 5.88779 5.91239 5.92717 8.74922 22.28465 22.39344 22.47424 22.51857 22.55746 22.57993 22.61472 22.63262 22.63740 22.66064 22.68397 22.71670 22.74557 22.78763 41.49913 217.63436 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 29 Cl O 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 H -0.110368 -0.129442 0.037113 0.283710 -0.221710 0.255748 -0.274528 -0.719099 -0.713812 -0.051026 0.322881 -0.466378 -0.402421 -0.421120 -0.270626 -0.232712 0.295117 0.261057 0.221727 0.250331 0.227741 0.223843 0.225784 0.231083 0.254044 0.218787 0.248231 0.227050 0.228994 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 O C C C C C C C C C C C C C C -0.110368 -0.129442 0.037113 0.283710 0.073407 0.255748 -0.013471 -0.019300 -0.033102 -0.051026 0.322881 -0.212334 -0.183635 -0.172889 -0.043576 -0.003718 0.00000 -1.17938733e+00 6.66187670e-01 1.01401352e+00 2.18687642e+02 1.06140061e+01 1.42920057e+02 6.83229970e+00 -2.02336447e+01 1.36840022e+02 -7.9677 -3.1549 -0.0015 0.0002 0.0005 6.2959 34.2186 60.2734 74.1690 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 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|A|A|A 34.2006 60.2595 74.1655 119.1066 128.5373 150.9483 169.0749 191.1882 229.6992 241.6103 256.6368 285.9588 343.2370 363.8074 385.1490 410.5646 429.6058 460.9996 488.2745 536.2247 554.8387 569.9619 636.1968 668.9195 682.1446 721.4842 738.0170 747.2141 769.9214 802.4828 815.1812 853.5180 878.4040 920.6244 936.6113 946.6027 952.9120 954.7176 984.4863 992.8532 1016.9675 1027.7136 1069.8630 1077.1733 1113.0276 1125.6154 1134.0011 1173.0939 1193.5549 1225.2053 1244.8230 1297.2984 1304.5298 1341.7600 1373.3880 1391.0705 1403.8149 1408.0830 1449.1624 1457.9767 1462.3786 1465.7432 1482.0165 1491.3351 1553.3356 1596.3469 1619.0966 1729.0113 2989.4971 2993.1806 3071.4819 3076.9303 3116.3393 3119.5319 3126.6457 3133.9983 3146.3634 3164.4291 3171.9774 3177.6145 3218.9061 9.7662 4.5262 4.3490 1.2797 3.7461 2.3823 3.9068 1.8892 2.3132 3.9651 3.8507 3.7614 3.7544 2.9527 5.0420 4.7719 3.1922 3.8392 4.0977 3.5998 6.1401 3.2749 5.7761 4.0216 4.0670 3.4505 3.7923 2.8262 1.6544 3.8578 2.2308 4.5060 1.4942 3.0037 1.3474 1.4301 1.4885 1.3950 1.3278 2.6206 1.3611 2.0744 2.5433 1.7709 1.7091 1.2773 2.2713 1.1028 2.3555 2.4383 2.2022 1.7420 2.0520 2.0519 2.9596 1.2419 2.5606 1.4095 2.4868 1.9102 1.3981 1.0492 1.0946 1.0583 5.7215 6.5189 7.2753 10.9994 1.0384 1.0381 1.0996 1.0988 1.0974 1.0953 1.0859 1.0893 1.0945 1.1003 1.0898 1.0916 1.1019 0.0067 0.0097 0.0141 0.0107 0.0365 0.0320 0.0658 0.0407 0.0719 0.1364 0.1494 0.1812 0.2606 0.2303 0.4407 0.4739 0.3471 0.4807 0.5756 0.6099 1.1137 0.6268 1.3774 1.0602 1.1150 1.0582 1.2170 0.9297 0.5778 1.4637 0.8734 1.9340 0.6793 1.4999 0.6964 0.7550 0.7963 0.7492 0.7582 1.5220 0.8294 1.2909 1.7151 1.2106 1.2474 0.9535 1.7209 0.8942 1.9771 2.1565 2.0106 1.7273 2.0575 2.1765 3.2891 1.4159 2.9731 1.6465 3.0770 2.3924 1.7616 1.3281 1.4165 1.3868 8.1337 9.7877 11.2368 19.3739 5.4679 5.4799 6.1118 6.1290 6.2794 6.2799 6.2543 6.3037 6.3837 6.4914 6.4601 6.4940 6.7271 0.0368 0.4120 0.7903 0.2258 1.7004 1.5139 0.2878 1.8199 9.8271 1.7080 1.8891 5.8905 1.4234 7.2912 11.7567 9.4498 2.4173 3.1561 40.0132 1.2667 2.3544 2.8148 4.2633 15.9862 35.0129 108.0037 13.5971 14.2066 94.8308 63.7674 27.7328 6.3800 14.0237 4.4185 1.7032 3.6884 16.0059 6.0128 0.5678 109.9127 6.3407 22.3969 160.1121 10.4144 38.1079 5.8262 2.1653 0.7516 12.0483 7.7922 13.9878 4.3962 20.3874 16.6536 88.0788 22.9491 10.3792 7.2582 5.8805 15.1015 31.0700 5.1356 4.5647 16.1731 1.8919 1.3596 1.1289 218.1524 9.6676 50.2864 0.5337 38.3844 6.6448 19.4938 3.7339 3.0092 32.8384 30.0669 0.2071 6.1949 3.7035 17 8 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 1 0.29 0.13 0.21 -0.11 -0.10 -0.18 -0.02 -0.08 -0.07 -0.01 -0.12 -0.06 -0.04 -0.10 -0.12 -0.05 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