Gaussian 09 GINC-KIMIK2020 CBGUSER 000249049 EM64L-G09RevD.01 26-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 279.42386099999993 0 1 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-754.inp" -scrdir="/scratch/" chk=000249049.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 000249049 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 35 35 35 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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 4 4 4 4 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 12 13 15 5 6 7 10 11 8 9 12 16 17 13 18 19 20 21 22 14 23 24 25 26 27 28 15 29 30 31 32 1.7938 1.7893 1.8001 1.6594 1.4838 1.7687 1.8585 1.4541 1.4927 1.4872 1.5326 1.1153 1.12 1.5346 1.1181 1.1171 1.0954 1.0998 1.0984 1.5297 1.1062 1.1069 1.1078 1.1049 1.113 1.106 1.5172 1.1098 1.1187 1.1065 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 5 5 5 6 6 7 4 4 4 8 7 7 7 12 12 16 7 7 7 13 13 18 4 4 4 20 20 21 5 5 5 14 14 23 1 1 1 8 8 25 2 2 2 9 9 27 11 11 11 15 15 29 3 3 3 14 14 31 4 4 4 4 4 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 10 7 10 10 11 8 9 9 12 16 17 16 17 17 13 18 19 18 19 19 20 21 22 21 22 22 14 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 15 29 30 29 30 30 14 31 32 31 32 32 110.2529 103.2294 107.1222 115.2166 116.6269 103.2273 118.0297 113.1227 113.6814 114.1828 107.5073 113.207 111.3732 109.9478 109.3302 105.4477 115.3593 108.163 108.6509 109.1852 110.1818 104.7532 112.7046 110.6477 110.9192 107.602 108.4094 106.2902 103.3238 111.3926 107.818 112.7724 111.1761 110.0891 107.773 108.0425 107.9109 112.3783 112.5104 108.0469 107.5872 107.9115 107.9895 113.68 112.5076 106.9489 113.5087 109.8392 108.0275 110.3676 109.1917 105.571 109.1823 107.1329 107.3512 111.9941 112.6589 108.2721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 9 9 9 4 4 4 8 8 8 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 23 23 23 24 24 24 11 11 11 29 29 29 30 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 14 23 24 12 16 17 12 16 17 13 18 19 13 18 19 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 15 29 30 15 29 30 15 29 30 3 31 32 3 31 32 3 31 32 171.9971 -64.4133 44.1515 -46.9898 -179.3404 73.2597 -59.0909 -158.455 69.1943 -74.8827 164.5885 46.8815 161.0865 40.5577 -77.1494 33.6836 -86.8452 155.4477 164.1624 42.8309 -78.0593 139.6089 -98.7585 19.8619 -88.2856 33.347 151.9674 63.0118 -174.4251 -61.2466 -68.8248 53.7383 166.9168 -176.1972 -57.2692 64.9587 60.1574 179.0854 -58.6867 -55.1581 63.7699 -174.0022 178.7536 -61.8204 59.9347 56.7372 176.1631 -62.0818 -57.7924 61.6336 -176.6113 -99.2279 136.6861 22.0078 21.1669 -102.919 142.4026 145.3694 21.2835 -93.3948 -64.5378 176.9789 54.6323 59.2608 -59.2225 178.4309 174.8813 56.398 -65.9486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46115 LenC2= 8671 LenP2D= 26296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.87D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00206 0.00296 0.00321 0.00373 0.00513 0.00575 0.00592 0.01271 0.01425 0.01702 0.03749 0.04210 0.04563 0.04806 0.04959 0.05326 0.05413 0.05440 0.05455 0.05557 0.05734 0.05781 0.05805 0.05872 0.06022 0.06377 0.06680 0.08625 0.09214 0.09455 0.10267 0.10916 0.11994 0.12493 0.12774 0.12994 0.13945 0.15032 0.15583 0.15962 0.15985 0.16009 0.16036 0.16063 0.16130 0.16299 0.18808 0.19459 0.21139 0.21281 0.21877 0.22072 0.22161 0.22408 0.22445 0.22926 0.23580 0.23940 0.25486 0.26368 0.26821 0.28974 0.29289 0.29469 0.30551 0.31235 0.31655 0.31802 0.31944 0.31983 0.32146 0.32395 0.32655 0.32741 0.32872 0.32942 0.32982 0.33023 0.33104 0.33167 0.33431 0.33726 0.33860 0.34195 0.35505 0.36389 0.38710 0.40428 0.63441 RFO step: Lambda=-1.27692989D-07. 1 2 3 0.00131433 0.00000119 0.00000000 0.00000090 0.00000025 0.00000025 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 A55 A56 A57 A58 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 3.57333 3.57329 3.59898 3.31078 3.01364 3.35090 3.52924 2.80191 2.81737 2.80527 2.90229 2.09193 2.08635 2.91520 2.08726 2.08642 2.08004 2.08061 2.08227 2.89469 2.09236 2.09457 2.07672 2.07921 2.07973 2.07767 2.88489 2.09084 2.09460 2.07724 2.07617 1.89830 1.79731 1.85690 2.04210 2.01157 1.83793 2.11551 2.03499 2.07558 2.02653 1.91774 1.93918 1.91292 1.91494 1.91619 1.86213 1.96936 1.89087 1.92132 1.90996 1.91035 1.85857 1.94789 1.91537 1.87103 1.91802 1.91703 1.89322 1.85227 1.92249 1.92267 1.94503 1.91448 1.90647 1.89665 1.84564 1.84042 1.96702 1.96507 1.93995 1.89676 1.85153 1.84737 1.96991 1.97106 1.91896 1.99027 1.90469 1.88916 1.92266 1.87640 1.87695 1.92841 1.82293 1.83996 1.96371 1.95787 1.94211 2.94389 -1.16150 0.76704 -1.08772 2.62926 0.99282 -1.57338 -3.03037 0.68661 -1.07393 3.07868 1.02591 3.10383 0.97325 -1.07952 0.82600 -1.30459 2.92583 -3.07809 1.09742 -1.00684 2.21952 -1.94117 0.11246 -1.48118 0.64132 2.69494 1.21003 -2.95563 -0.92973 -1.35889 0.75864 2.78454 2.99150 -1.25201 0.95940 0.85459 2.89426 -1.17751 -1.18659 0.85308 3.06449 3.13691 -1.09752 1.09262 1.03025 3.07901 -1.01404 -1.00039 1.04836 -3.04469 -1.08762 3.03746 0.99966 1.00543 -1.15267 3.09271 3.11892 0.96082 -1.07698 -1.17905 3.07421 0.86850 0.96931 -1.06062 3.01686 3.00967 0.97974 -1.22597 -0.00003 -0.00005 -0.00003 0.00008 -0.00005 -0.00005 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00005 -0.00001 -0.00002 0.00003 -0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00005 0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00004 0.00002 0.00000 0.00000 0.00003 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00007 -0.00009 -0.00009 0.00021 -0.00014 0.00016 -0.00002 0.00008 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 -0.00002 0.00001 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00002 0.00000 0.00000 0.00008 -0.00010 0.00018 0.00004 -0.00015 -0.00002 0.00009 0.00001 -0.00013 -0.00012 -0.00013 -0.00002 0.00008 0.00000 0.00001 0.00006 0.00012 -0.00010 0.00004 -0.00009 0.00008 -0.00006 0.00006 -0.00007 0.00006 -0.00007 0.00008 -0.00007 0.00002 -0.00003 -0.00006 -0.00004 -0.00002 0.00013 0.00004 0.00012 0.00003 -0.00003 -0.00001 -0.00014 -0.00002 0.00003 0.00011 0.00005 -0.00006 -0.00009 0.00000 -0.00005 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0.00027 0.00004 -0.00014 -0.00002 -0.00006 -0.00001 0.00032 -0.00008 -0.00014 0.00015 -0.00007 0.00000 0.00007 0.00000 0.00010 0.00014 -0.00009 -0.00002 -0.00012 -0.00001 -0.00013 0.00008 0.00003 0.00000 0.00006 -0.00004 0.00009 0.00000 0.00005 0.00012 -0.00013 -0.00012 0.00015 -0.00005 0.00002 0.00007 -0.00012 -0.00007 0.00002 0.00019 -0.00013 -0.00004 -0.00009 0.00004 0.00012 -0.00009 0.00004 -0.00007 0.00004 -0.00004 0.00092 0.00077 0.00093 -0.00073 -0.00124 -0.00106 -0.00157 -0.00074 -0.00125 0.00015 0.00001 0.00000 0.00054 0.00040 0.00039 0.00039 0.00025 0.00024 -0.00008 -0.00004 -0.00006 0.00015 0.00004 -0.00012 0.00072 0.00061 0.00045 0.00071 0.00072 0.00077 0.00023 0.00024 0.00029 0.00137 0.00150 0.00133 0.00149 0.00161 0.00144 0.00141 0.00154 0.00137 0.00039 0.00047 0.00034 0.00029 0.00037 0.00024 0.00026 0.00033 0.00020 -0.00043 -0.00054 -0.00061 -0.00041 -0.00052 -0.00060 -0.00042 -0.00053 -0.00061 0.00027 0.00035 0.00042 0.00050 0.00058 0.00065 0.00049 0.00056 0.00064 -0.00017 -0.00023 -0.00013 0.00036 -0.00018 -0.00005 -0.00006 0.00002 -0.00008 -0.00007 0.00006 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00009 0.00001 -0.00001 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00027 0.00011 0.00008 -0.00004 0.00006 0.00008 0.00004 -0.00001 0.00014 -0.00007 -0.00026 -0.00004 0.00002 -0.00001 0.00033 -0.00002 -0.00002 0.00005 -0.00003 -0.00009 0.00015 -0.00006 0.00016 0.00007 -0.00003 -0.00008 -0.00004 -0.00008 -0.00011 0.00004 -0.00003 -0.00004 0.00004 0.00009 0.00013 0.00012 0.00009 0.00009 -0.00014 -0.00026 0.00013 -0.00003 0.00013 0.00012 -0.00018 -0.00016 0.00002 0.00014 -0.00010 -0.00007 0.00001 0.00001 0.00008 0.00000 0.00005 -0.00003 0.00002 -0.00012 -0.00090 -0.00102 -0.00086 0.00025 0.00019 -0.00003 -0.00010 0.00009 0.00003 0.00041 0.00036 0.00043 0.00066 0.00061 0.00068 0.00060 0.00054 0.00062 -0.00002 0.00007 -0.00005 0.00040 0.00019 0.00015 0.00054 0.00033 0.00028 0.00035 0.00025 0.00020 0.00026 0.00017 0.00011 0.00152 0.00181 0.00142 0.00175 0.00203 0.00164 0.00159 0.00188 0.00148 -0.00010 0.00002 -0.00024 -0.00009 0.00003 -0.00023 -0.00005 0.00007 -0.00019 -0.00122 -0.00124 -0.00126 -0.00126 -0.00128 -0.00130 -0.00115 -0.00117 -0.00119 0.00069 0.00065 0.00081 0.00082 0.00078 0.00095 0.00080 0.00076 0.00092 3.57316 3.57305 3.59886 3.31114 3.01346 3.35085 3.52918 2.80193 2.81729 2.80520 2.90235 2.09193 2.08637 2.91521 2.08730 2.08641 2.08004 2.08061 2.08227 2.89477 2.09237 2.09456 2.07674 2.07923 2.07976 2.07768 2.88487 2.09084 2.09461 2.07725 2.07617 1.89803 1.79743 1.85698 2.04206 2.01163 1.83800 2.11555 2.03497 2.07571 2.02646 1.91748 1.93914 1.91294 1.91493 1.91652 1.86210 1.96934 1.89092 1.92128 1.90987 1.91050 1.85852 1.94805 1.91544 1.87099 1.91794 1.91699 1.89314 1.85216 1.92254 1.92265 1.94499 1.91452 1.90656 1.89678 1.84576 1.84051 1.96711 1.96493 1.93969 1.89689 1.85150 1.84751 1.97003 1.97088 1.91880 1.99029 1.90483 1.88905 1.92259 1.87641 1.87696 1.92849 1.82294 1.84001 1.96369 1.95789 1.94200 2.94299 -1.16252 0.76618 -1.08747 2.62944 0.99279 -1.57348 -3.03028 0.68663 -1.07352 3.07903 1.02634 3.10449 0.97386 -1.07884 0.82659 -1.30404 2.92645 -3.07811 1.09749 -1.00689 2.21993 -1.94098 0.11261 -1.48064 0.64164 2.69522 1.21037 -2.95538 -0.92954 -1.35862 0.75881 2.78465 2.99302 -1.25020 0.96082 0.85633 2.89630 -1.17587 -1.18501 0.85496 3.06597 3.13681 -1.09750 1.09238 1.03017 3.07904 -1.01427 -1.00044 1.04843 -3.04488 -1.08884 3.03623 0.99840 1.00417 -1.15395 3.09141 3.11777 0.95965 -1.07818 -1.17836 3.07486 0.86931 0.97013 -1.05984 3.01780 3.01047 0.98049 -1.22505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000020 0.006191 0.001314 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297157e-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 4 4 4 4 5 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 12 13 15 5 6 7 10 11 8 9 12 16 17 13 18 19 20 21 22 14 23 24 25 26 27 28 15 29 30 31 32 1.8909 1.8909 1.9045 1.752 1.5947 1.7732 1.8676 1.4827 1.4909 1.4845 1.5358 1.107 1.104 1.5427 1.1045 1.1041 1.1007 1.101 1.1019 1.5318 1.1072 1.1084 1.099 1.1003 1.1005 1.0995 1.5266 1.1064 1.1084 1.0992 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 5 5 5 6 6 7 4 4 4 8 7 7 7 12 12 16 7 7 7 13 13 18 4 4 4 20 20 21 5 5 5 14 14 23 1 1 1 8 8 25 2 2 2 9 9 27 11 11 11 15 15 29 3 3 3 14 14 31 4 4 4 4 4 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 10 7 10 10 11 8 9 9 12 16 17 16 17 17 13 18 19 18 19 19 20 21 22 21 22 22 14 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 15 29 30 29 30 30 14 31 32 31 32 32 108.7647 102.9785 106.3927 117.0035 115.2546 105.3054 121.2099 116.5961 118.9219 116.1118 109.8784 111.1066 109.6022 109.7179 109.7898 106.6919 112.8363 108.3386 110.0833 109.4329 109.4552 106.4885 111.6059 109.7427 107.2019 109.8946 109.8375 108.4735 106.1275 110.1508 110.1611 111.4423 109.6917 109.2328 108.6702 105.7472 105.4483 112.7018 112.5902 111.151 108.6766 106.0846 105.8467 112.8677 112.9335 109.9483 114.0343 109.1308 108.2408 110.1604 107.5097 107.5414 110.49 104.4464 105.4217 112.5123 112.1779 111.2749 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 10 5 5 6 6 10 10 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 9 9 9 4 4 4 8 8 8 7 7 7 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 5 5 5 23 23 23 24 24 24 11 11 11 29 29 29 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 11 11 11 8 9 8 9 8 9 20 21 22 20 21 22 20 21 22 14 23 24 12 16 17 12 16 17 13 18 19 13 18 19 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 15 29 30 15 29 30 15 29 30 3 31 32 3 31 32 3 31 168.6725 -66.5491 43.9481 -62.322 150.6452 56.8845 -90.1483 -173.6275 39.3397 -61.5315 176.3952 58.7801 177.8366 55.7632 -61.8518 47.3261 -74.7472 167.6377 -176.3615 62.8776 -57.6877 127.1694 -111.2209 6.4432 -84.8651 36.7447 154.4088 69.3294 -169.3454 -53.2698 -77.8585 43.4668 159.5423 171.4003 -71.735 54.9695 48.9642 165.8289 -67.4666 -67.9868 48.8779 175.5824 179.7318 -62.8832 62.6024 59.0293 176.4142 -58.1002 -57.3184 60.0666 -174.4478 -62.3162 174.0338 57.2764 57.6068 -66.0432 177.1994 178.7008 55.0508 -61.7066 -67.5545 176.1391 49.7612 55.5375 -60.769 172.8532 172.4412 56.1348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 279.42386099999993 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.740129 0.000000 4.133931 8.833553 0.000000 5.284840 4.875662 5.395764 0.000000 4.973615 6.395833 4.330331 1.659426 0.000000 5.980920 4.693646 6.657491 1.483751 2.580668 0.000000 4.024163 4.080988 4.920719 1.768737 2.688033 2.750659 0.000000 2.691656 4.738379 4.544111 2.725823 2.991171 3.398140 1.492680 0.000000 4.811982 2.686236 6.196022 2.730045 4.050156 3.281432 1.487176 2.501705 0.000000 6.616690 5.323158 5.906157 1.858525 2.832629 2.850862 2.843744 4.184175 3.342030 0.000000 4.990942 7.179350 3.193759 2.671305 1.454081 3.909287 3.201876 3.516404 4.600652 3.143615 0.000000 1.793797 5.480142 3.829856 3.926528 3.954890 4.848024 2.439967 1.532622 3.229085 5.021629 3.941403 0.000000 5.475622 1.789292 7.412756 3.264685 4.699645 3.090784 2.553733 3.163544 1.534587 4.146061 5.594921 4.208482 0.000000 4.938822 8.374772 2.708743 3.904627 2.340848 4.901175 4.335435 4.165203 5.810553 4.635130 1.529709 4.416254 6.707710 0.000000 3.835167 8.506139 1.800120 4.627071 3.266527 5.633711 4.502147 3.911030 5.942081 5.565000 2.548263 3.735732 6.882973 1.517246 0.000000 2.879173 4.293870 5.543696 3.332330 3.807794 3.570929 2.187252 1.115315 2.650769 4.893955 4.545169 2.181559 2.788464 5.121976 4.815802 0.000000 2.824699 5.637778 4.216966 2.697922 2.391460 3.283446 2.168160 1.119964 3.424400 4.337512 3.033383 2.177063 3.941683 3.383428 3.185962 1.778671 0.000000 4.446743 2.831101 6.185083 3.695991 4.807884 4.331211 2.120941 2.694477 1.118062 4.255054 5.159607 2.911786 2.175476 6.268513 6.152964 2.762235 3.778340 0.000000 5.734482 2.856044 6.548840 2.936295 4.367997 3.596194 2.126556 3.437107 1.117114 2.870754 4.776399 4.036422 2.187641 6.149640 6.452993 3.737948 4.269220 1.770350 0.000000 6.410910 5.554325 5.387010 2.495148 3.220662 3.741317 2.881846 4.225708 3.371596 1.095447 3.070095 4.733875 4.500603 4.594450 5.379669 5.059005 4.499902 4.059687 2.795954 0.000000 7.272843 4.781792 6.915760 2.470896 3.768409 3.036467 3.294991 4.727591 3.314356 1.099838 4.225607 5.626722 3.886586 5.709861 6.596474 5.260851 5.030830 4.269392 2.620366 1.771532 0.000000 7.340334 6.323457 6.159646 2.473552 2.974391 3.272309 3.779213 4.987281 4.413622 1.098426 3.196236 5.841204 5.120468 4.574019 5.735785 5.733781 4.936975 5.337960 3.961690 1.779478 1.758957 0.000000 4.422771 6.729091 2.741574 2.819477 2.124033 4.223497 2.728891 3.083631 4.058246 3.177081 1.106218 3.179633 5.260252 2.207652 2.626573 4.188179 2.909370 4.431560 4.228715 2.791073 4.194724 3.524944 0.000000 6.060697 7.619701 3.842452 3.039029 2.079584 4.249151 3.863950 4.461330 5.116669 2.893330 1.106925 4.904245 6.125989 2.188295 3.433597 5.474498 4.060292 5.755489 5.064232 2.802050 3.983005 2.623529 1.813887 0.000000 2.382382 6.163664 2.867937 3.971751 3.751673 5.137911 2.697265 2.206542 3.681119 4.785742 3.343019 1.107762 4.886885 3.805805 3.126391 3.122115 2.572018 3.449769 4.253981 4.328833 5.524461 5.506577 2.437568 4.243465 0.000000 2.378541 5.001899 4.609593 4.467699 4.805828 5.353448 2.760550 2.205960 3.032475 5.358837 4.790219 1.104866 4.047337 5.421803 4.770400 2.546791 3.117070 2.354701 3.792330 4.980155 5.801675 6.290613 3.917162 5.654710 1.790586 0.000000 6.156886 2.380189 7.765498 2.950928 4.470496 2.372587 2.899656 3.643921 2.228384 3.808847 5.539239 4.905205 1.113004 6.675940 7.068795 3.355562 4.175503 3.133651 2.593362 4.413175 3.448035 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74381 1.22406 0.97373 1.01206 1.08121 0.92376 1.80009 1.79223 1.79623 0.22766 0.22819 0.22786 0.88810 0.78925 0.84053 0.90358 0.74236 0.81899 0.74381 1.22407 0.97369 1.01214 1.08039 0.92307 1.78482 1.80314 1.80068 0.22862 0.22750 0.22758 0.69718 0.92628 0.89605 0.57801 0.96566 0.92065 0.74381 1.22407 0.97366 1.01225 1.08019 0.92254 1.80271 1.80082 1.78509 0.22759 0.22766 0.22862 0.91961 0.89656 0.70042 0.97095 0.93575 0.57554 0.74221 1.22735 0.95362 1.02683 1.01506 0.28314 1.82938 1.83127 1.83442 0.16571 0.16531 0.16417 0.55453 0.58306 0.61490 0.22804 0.29782 0.19882 1.13235 0.85940 0.92968 0.96803 1.03439 1.29420 1.11628 0.29289 0.50234 0.39070 1.13251 0.85918 0.95158 1.00359 1.14739 1.18207 1.07402 0.44655 0.45444 0.36096 1.15943 0.83088 0.81376 0.84576 0.95588 0.91971 1.13590 0.20859 0.19580 0.42384 1.17435 0.81419 0.72969 0.62561 0.94624 0.80248 0.87348 0.19472 0.02012 0.11033 1.17437 0.81419 0.73173 0.62523 0.76271 0.95851 0.89673 0.05551 0.21302 0.11795 1.17412 0.81435 0.71201 0.81367 0.94645 0.92568 0.90049 0.26377 0.21441 0.18388 1.17440 0.81416 0.74797 0.61910 0.84133 0.95582 0.79464 0.05742 0.16474 0.06780 1.17439 0.81406 0.73188 0.77294 0.94259 0.79751 0.88283 0.29111 0.09326 0.13358 1.17435 0.81417 0.73132 0.76510 0.72786 0.99148 0.91779 0.04551 0.31587 0.12885 1.17427 0.81422 0.72538 0.61274 0.89096 0.85780 0.92524 0.10603 0.02188 0.24388 1.17436 0.81411 0.73029 0.78343 0.98234 0.89561 0.75090 0.31479 0.11807 0.07511 0.51039 0.24811 0.50467 0.22946 0.50735 0.25065 0.50915 0.24000 0.50313 0.22880 0.50125 0.21641 0.50206 0.21783 0.51147 0.25229 0.51722 0.25961 0.50534 0.21307 0.51144 0.21034 0.49932 0.18090 0.51003 0.22718 0.50876 0.26303 0.50009 0.24603 0.50937 0.20450 0.50781 0.21510 2.2441 1.2631 3.0634 4.0020 -127.4744 -128.3496 -124.6531 8.3251 -6.4109 12.6696 -0.6487 -1.5239 2.1726 8.3251 -6.4109 12.6696 111.1555 76.3423 -34.6137 -3.7217 18.8106 -32.5644 -2.3806 4.0269 17.5138 7.0176 -5159.8180 -2541.3172 -669.8765 487.3061 -362.9668 466.8206 84.7896 -275.0769 44.8179 -1225.2637 -932.5771 -539.7164 62.3343 -121.6121 160.9096 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 0 0 0 279.42386099999993 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.837786 0.000000 4.421414 9.017581 0.000000 5.463256 5.096321 5.361152 0.000000 5.363534 6.681172 3.999391 1.751988 0.000000 6.041283 5.468257 6.383516 1.594749 2.722175 0.000000 4.141761 4.171803 5.048463 1.773220 2.758476 2.873233 0.000000 2.791719 4.908178 4.612422 2.781043 3.257293 3.426693 1.490890 0.000000 4.835912 2.797054 6.257489 2.809641 4.097662 3.748930 1.484486 2.524802 0.000000 6.934063 5.018763 6.388925 1.867595 2.899003 2.927884 2.894915 4.289724 3.196519 0.000000 5.663120 7.226168 3.342215 2.821345 1.482706 4.104160 3.371587 3.952411 4.534458 3.291354 0.000000 1.890925 5.676665 3.812529 3.904671 3.913972 4.831560 2.477630 1.535824 3.260107 5.169794 4.096146 0.000000 5.551502 1.890902 7.520601 3.394171 4.980737 3.699923 2.522109 3.242998 1.542659 3.820731 5.724800 4.311771 0.000000 6.187021 8.705809 2.827215 4.091674 2.409691 5.090159 4.708241 4.969377 5.977450 4.686510 1.531802 4.938810 7.135399 0.000000 5.383278 9.119017 1.904500 4.624628 2.951082 5.414629 4.959485 4.751398 6.349036 5.675243 2.565506 4.557754 7.448711 1.526617 0.000000 2.857846 4.477348 5.594931 3.459285 4.225750 3.759280 2.153335 1.107001 2.665230 4.919524 5.028887 2.175187 2.901167 6.054842 5.778500 0.000000 3.036158 5.771638 4.335969 2.714454 2.834646 3.053418 2.132162 1.104049 3.418001 4.481513 3.771828 2.173904 3.978447 4.550324 4.161839 1.773827 0.000000 4.360728 2.949912 6.219520 3.733666 4.772504 4.711636 2.110798 2.654265 1.104531 4.173367 5.023640 2.915918 2.175679 6.398448 6.634658 2.677986 3.717817 0.000000 5.733415 2.934028 6.564562 2.993985 4.250517 4.119486 2.132681 3.437745 1.104088 2.697198 4.461814 4.017090 2.175637 5.978314 6.595456 3.737326 4.249491 1.769531 0.000000 6.866024 5.169462 6.053176 2.492662 3.144941 3.847006 3.018708 4.436423 3.198205 1.100712 3.038290 5.007330 4.164607 4.490759 5.572428 5.162562 4.774970 3.980643 2.481809 0.000000 7.366280 4.284951 7.335776 2.467657 3.853580 3.161989 3.224524 4.651439 3.079860 1.101013 4.354414 5.646772 3.331912 5.771935 6.698651 5.064551 4.964336 4.111143 2.504178 1.802385 0.000000 7.733278 6.002757 6.722462 2.432954 3.053493 3.164630 3.825447 5.112825 4.278285 1.101889 3.438325 6.010662 4.802651 4.611675 5.736278 5.787331 5.115006 5.261985 3.793380 1.802472 1.787521 0.000000 4.942676 6.831818 2.909971 3.096683 2.134356 4.527962 3.018644 3.496329 4.077135 3.615130 1.107228 3.306112 5.432506 2.193719 2.830469 4.584934 3.557603 4.348651 4.055228 3.153473 4.572728 4.045490 0.000000 6.603649 7.239009 4.292590 3.057488 2.135373 4.387106 3.804846 4.693447 4.722711 2.855727 1.108399 4.914547 5.895351 2.172366 3.511170 5.719348 4.632333 5.300271 4.392888 2.451985 3.938280 2.833676 1.806387 0.000000 2.431303 6.482968 2.744341 3.948276 3.492081 5.022891 2.861494 2.206632 3.861494 5.142408 3.387779 1.098955 5.073597 4.037214 3.615995 3.099580 2.483566 3.644011 4.417107 4.878406 5.805172 5.861711 2.547162 4.286654 0.000000 2.427873 5.207225 4.468858 4.376029 4.602586 5.432827 2.727802 2.206264 3.008474 5.331899 4.605954 1.100271 4.156958 5.590315 5.385176 2.597042 3.107256 2.337708 3.673711 5.019772 5.693011 6.276550 3.683608 5.260769 1.814080 0.000000 6.286841 2.437176 7.868206 3.095713 4.821325 3.102555 2.849529 3.738206 2.215967 3.369686 5.709937 4.994977 1.100544 7.105728 7.529279 3.513106 4.238607 3.112388 2.554429 3.962704 2.728507 4.210108 5.627565 5.778729 5.636648 4.995968 0.000000 5.056194 2.433042 7.593108 3.846883 5.315468 3.893001 2.847868 3.040346 2.215943 4.664472 6.181322 4.157135 1.099455 7.486025 7.584305 2.352899 3.721605 2.542517 3.110856 5.059862 4.278380 5.601847 5.857910 6.518855 5.055624 4.101159 1.801564 0.000000 6.777672 9.297419 2.965301 4.948827 3.376688 6.076740 5.431953 5.757424 6.577790 5.265507 2.163670 5.513565 7.848877 1.106423 2.172330 6.861909 5.464290 6.910297 6.459440 4.870862 6.356314 5.177706 2.562444 2.464805 4.530720 6.030276 7.872594 8.267321 0.000000 7.002806 9.158149 3.797817 4.263971 2.600524 5.014132 5.239965 5.577303 6.525455 4.779851 2.153580 5.780740 7.539710 1.108416 2.139476 6.616605 5.031833 7.085271 6.494985 4.763819 5.859625 4.461055 3.090632 2.495673 4.962963 6.485362 7.352905 7.907311 1.786618 0.000000 6.168523 10.209781 2.424863 5.626621 3.915416 6.293893 6.045123 5.776704 7.445184 6.641953 3.526345 5.543965 8.520773 2.196335 1.099227 6.769725 5.115262 7.725271 7.686110 6.553720 7.683946 6.594079 3.860425 4.352598 4.587626 6.386919 8.571501 8.628143 2.550147 2.480949 0.000000 4.869015 8.653599 2.438649 4.129184 2.586673 4.681774 4.494674 4.117125 5.955368 5.469100 2.780965 4.165238 6.892236 2.191774 1.098662 5.064718 3.351704 6.294840 6.345554 5.549953 6.416026 5.578183 3.074443 3.813622 3.402588 5.122519 6.941061 6.916980 3.099286 2.569090 1.814319 0.000000 0.4243350 0.2085848 0.1566225 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= 203 203 203 203 203 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46115 LenC2= 8568 LenP2D= 25708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.66D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2240.17797498096 -2240.02148376742 0.156491213540 -2240.39537132344 -0.373887556015 -2240.53231172917 -0.136940405727 -2240.61337874607 -0.081067016899 -2240.61838177605 -0.005003029985 -2240.61914901632 -0.000767240268 -2240.61923335212 -0.000084335803 -2240.61924096069 -0.000007608564 -2240.61938142890 -0.000140468212 -2240.61937848641 0.000002942493 -2240.61938229281 -0.000003806402 -2240.61938226392 0.000000028890 -2240.61938232948 -0.000000065565 -2240.61938233157 -0.000000002090 -2240.61938233173 -0.000000000154 -2240.61938233178 -0.000000000057 -2240.61938233178 -0.000000000001 -2240.61938233 18 2.234160884323e+03 -8.552998523224e+03 2.452960542486e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.82896001e-01 4.96937516e-01 1.20522549e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 17 15 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012904364 -0.030037853 -0.017492873 -0.036464996 -0.002360388 0.009486603 0.001287254 -0.016722449 0.032348746 0.008703496 -0.021030656 0.094721511 0.016688381 -0.005284863 -0.008467213 -0.050247032 0.047438233 -0.100028658 0.000167223 -0.005453608 -0.011909276 0.002035018 -0.003501412 -0.000057141 0.002150131 -0.004945163 0.017134330 -0.002783179 0.008108829 0.006368144 0.016759820 0.003103482 0.000751375 -0.009042180 0.018681858 0.019412950 0.025456215 0.008712910 -0.020550764 0.013077484 0.009202081 -0.002479599 0.001771453 0.002710422 -0.032351259 0.001907916 0.001309721 0.004291591 -0.007940700 0.000684719 0.006946449 0.001619545 0.006037618 -0.003635264 0.000221066 -0.002695700 -0.006132379 0.002116039 -0.005011463 0.000850032 -0.002781688 -0.001259296 -0.003164612 0.003254317 0.001199461 -0.003264931 0.001198358 0.000501213 0.001135974 0.000751752 -0.002180445 0.002760051 -0.002627782 0.000659402 -0.004524046 0.001023063 0.001113496 -0.002294519 0.001081212 -0.006968779 0.005900788 -0.000229911 0.000667482 0.003596011 -0.000745538 -0.004272386 0.000136253 -0.002560224 -0.001922773 0.007052618 -0.002911714 0.001804986 0.001612926 0.004160838 0.001711320 0.001846180 0.100028658 0.018690690 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2240.65594304810 -2240.65599336755 -0.000050319452 -2240.65598797553 0.000005392025 -2240.65599419995 -0.000006224418 -2240.65618004375 -0.000185843803 -2240.65617998716 0.000000056591 -2240.65618004366 -0.000000056501 -2240.65618033616 -0.000000292499 -2240.65618038548 -0.000000049323 -2240.65618038581 -0.000000000327 -2240.65618038596 -0.000000000151 -2240.65618038589 0.000000000066 -2240.65618039 12 2.233131787891e+03 -8.439935296308e+03 2.397229523187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 939524096 MDV= 664728157 LenX= 664728157 LenY= 664681060 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698572 -100.694798 -100.687091 -76.492646 -18.795726 -18.739077 -14.040063 -9.974817 -9.968739 -9.967238 -9.965136 -9.957857 -9.955525 -9.939547 -9.931108 -9.177168 -9.173474 -9.165704 -7.002900 -6.998830 -6.991447 -6.989367 -6.989107 -6.985918 -6.985584 -6.977922 -6.977613 -6.463951 -4.680976 -4.679962 -4.678739 -0.955037 -0.887457 -0.858519 -0.782603 -0.782074 -0.768659 -0.718665 -0.704357 -0.693383 -0.652372 -0.631863 -0.593569 -0.574536 -0.551891 -0.523735 -0.489461 -0.466631 -0.451773 -0.448413 -0.430248 -0.425572 -0.423180 -0.420592 -0.409750 -0.395444 -0.393435 -0.378972 -0.368267 -0.365039 -0.359728 -0.357307 -0.344532 -0.340494 -0.334273 -0.332494 -0.299646 -0.270229 -0.266916 -0.263705 -0.261787 -0.258338 -0.255087 -0.250876 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-0.04021 0.05082 -0.15845 0.22102 -0.04264 1.19696 -0.02044 1.65448 -1.20607 0.00287 0.04991 0.81478 0.54188 -1.06552 0.57894 -0.40733 0.22140 -0.10204 0.02962 -0.07089 0.00820 0.08964 0.01175 -0.03801 0.00201 0.00335 -0.03582 -0.00209 -0.05466 -0.00670 -0.07348 -0.07861 -0.18981 -0.01011 -0.00920 -0.00042 0.00747 -0.07148 -0.07974 0.01003 0.04182 0.11695 -0.01751 0.00085 0.06922 -0.00605 0.00563 -0.00193 -0.00132 -0.00267 0.00132 0.00179 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74383 1.22404 0.97394 1.01238 1.08202 0.92722 1.80304 1.78703 1.79733 0.22779 0.22898 0.22816 0.92170 0.71835 0.84975 0.98268 0.67935 0.87017 0.74383 1.22404 0.97398 1.01237 1.08194 0.92867 1.78722 1.80288 1.79725 0.22894 0.22775 0.22815 0.72113 0.92023 0.84887 0.68114 0.97670 0.86985 0.74383 1.22404 0.97394 1.01237 1.08035 0.93083 1.80134 1.78916 1.79692 0.22781 0.22882 0.22827 0.90030 0.74523 0.84372 0.95996 0.72777 0.86912 0.74225 1.22731 0.95431 1.02663 1.02133 0.32724 1.82710 1.82997 1.83293 0.16648 0.16571 0.16383 0.52159 0.56288 0.60742 0.31090 0.31687 0.15252 1.13245 0.85938 0.93447 0.97263 1.02844 1.29688 1.06975 0.35953 0.51361 0.35118 1.13273 0.85905 0.96554 1.00966 1.16011 1.18025 0.97035 0.48128 0.48092 0.35533 1.15935 0.83105 0.80622 0.81837 0.99850 0.91595 1.11028 0.27491 0.20732 0.38225 1.17435 0.81424 0.73609 0.60396 0.96244 0.77984 0.88442 0.18800 0.01116 0.11815 1.17435 0.81424 0.73454 0.62216 0.77312 0.96756 0.88466 0.03111 0.19815 0.13037 1.17414 0.81435 0.71351 0.82088 0.94745 0.90306 0.90888 0.26254 0.21593 0.18300 1.17444 0.81419 0.74634 0.62080 0.86382 0.96441 0.74615 0.07286 0.16956 0.05474 1.17449 0.81405 0.73617 0.77352 0.98362 0.72082 0.87378 0.27026 0.07634 0.14971 1.17449 0.81411 0.73793 0.75729 0.72430 0.97499 0.88068 0.07615 0.28495 0.13771 1.17428 0.81423 0.72827 0.60138 0.87029 0.88334 0.91827 0.08010 0.10392 0.18624 1.17448 0.81413 0.73695 0.76789 0.96269 0.73924 0.87428 0.25843 0.07823 0.15971 0.51255 0.25102 0.51072 0.21981 0.51141 0.23950 0.51489 0.23193 0.50199 0.24205 0.50111 0.21552 0.49947 0.20958 0.51092 0.26333 0.51730 0.27253 0.50703 0.20442 0.51251 0.22990 0.50958 0.20982 0.51066 0.21377 0.50773 0.26219 0.50603 0.26369 0.51159 0.21549 0.50698 0.19584 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 30 31 32 Cl Cl Cl P O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.057743 -0.054943 -0.083773 1.242745 -0.518335 -0.595208 -0.504200 -0.272639 -0.330263 -0.943744 -0.227310 -0.572762 -0.562617 -0.360324 -0.566012 0.236434 0.269468 0.249085 0.253177 0.255961 0.283373 0.290949 0.225753 0.210173 0.288548 0.257586 0.280596 0.275572 0.230076 0.230282 0.272920 0.297176 0.00000 8.52280556e-01 1.28129896e+00 1.68578061e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1663 3.2567 4.2848 5.8016 -122.8337 -131.5059 -126.9945 9.0051 0.8338 10.0269 4.2777 -4.3946 0.1169 9.0051 0.8338 10.0269 159.2343 145.2093 2.7764 -2.9084 37.7724 -31.2100 14.1965 6.0352 21.0793 9.9395 -5395.7995 -2937.6527 -648.0535 543.2722 -32.4450 418.5609 -11.6854 -62.6050 17.0332 -1386.3567 -957.6575 -601.5667 19.0259 -33.5489 148.8302 0 -2240.6561804 5.631E-9 2.447E-5 3.1803553,-3.2672476,0.0868923,6.6950511,0.6198818,7.4547389 C01 [X(C8H17Cl3N1O2P1)] 0.8522806 1.281299 1.6857806 @ 0.000009235 0.000026523 0.000025146 0.000036020 0.000004666 -0.000026267 0.000023771 0.000015745 -0.000018616 -0.000121551 0.000001436 0.000019007 0.000084768 -0.000029762 -0.000013955 0.000039070 -0.000032108 0.000036190 0.000000837 0.000045535 -0.000045790 -0.000001736 0.000023923 -0.000002271 0.000035291 -0.000015219 0.000005140 -0.000007088 -0.000032534 -0.000017575 -0.000029653 0.000036946 -0.000012676 -0.000009166 -0.000039003 -0.000025659 -0.000039077 -0.000014776 0.000057449 0.000018897 -0.000012742 0.000003350 -0.000032680 -0.000008636 0.000032361 -0.000007382 0.000005302 0.000008690 -0.000016844 0.000013993 -0.000022905 -0.000010618 -0.000008534 0.000007495 0.000008845 -0.000009442 0.000002396 0.000001848 0.000017199 0.000003348 0.000005136 0.000005125 0.000007079 -0.000002232 0.000001733 0.000002954 0.000006668 -0.000004344 -0.000002931 -0.000005856 -0.000002007 0.000002883 -0.000006904 -0.000007598 0.000027510 -0.000002233 0.000013940 0.000008928 -0.000011814 0.000002816 -0.000013422 0.000015696 -0.000004926 -0.000000242 0.000019229 0.000003400 -0.000017655 -0.000013278 0.000006758 -0.000023204 0.000003726 -0.000005558 0.000001755 0.000009075 0.000002149 -0.000008514 279.42386099999993 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000249049 EM64L-G09RevD.01 26-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C8H17Cl3NO2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 279.42386099999993 0 1 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1635.inp" -scrdir="/scratch/" chk=000249049-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 000249049 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 35 35 35 31 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 1 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 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 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| 0.000362 0.000070 0.083212 0.026561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.937799e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.9178275400 216 476 216 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 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 0 0 0 279.42386099999993 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.837786 0.000000 4.421413 9.017581 0.000000 5.463256 5.096321 5.361152 0.000000 5.363533 6.681172 3.999391 1.751988 0.000000 6.041283 5.468257 6.383517 1.594749 2.722176 0.000000 4.141760 4.171803 5.048463 1.773221 2.758476 2.873233 0.000000 2.791719 4.908177 4.612422 2.781043 3.257293 3.426693 1.490890 0.000000 4.835912 2.797054 6.257489 2.809641 4.097662 3.748929 1.484487 2.524802 0.000000 6.934062 5.018763 6.388925 1.867595 2.899003 2.927884 2.894915 4.289724 3.196519 0.000000 5.663119 7.226168 3.342215 2.821345 1.482706 4.104160 3.371587 3.952411 4.534458 3.291354 0.000000 1.890924 5.676665 3.812529 3.904672 3.913972 4.831560 2.477630 1.535824 3.260107 5.169794 4.096146 0.000000 5.551502 1.890902 7.520601 3.394171 4.980737 3.699922 2.522109 3.242998 1.542659 3.820731 5.724800 4.311771 0.000000 6.187020 8.705809 2.827216 4.091673 2.409690 5.090159 4.708241 4.969377 5.977450 4.686510 1.531802 4.938810 7.135399 0.000000 5.383277 9.119017 1.904501 4.624628 2.951081 5.414629 4.959484 4.751398 6.349036 5.675243 2.565506 4.557754 7.448711 1.526617 0.000000 2.857847 4.477348 5.594931 3.459285 4.225750 3.759279 2.153334 1.107001 2.665229 4.919524 5.028887 2.175187 2.901167 6.054842 5.778500 0.000000 3.036157 5.771638 4.335969 2.714454 2.834646 3.053418 2.132162 1.104050 3.418002 4.481513 3.771828 2.173905 3.978448 4.550324 4.161839 1.773827 0.000000 4.360727 2.949912 6.219520 3.733665 4.772504 4.711636 2.110798 2.654264 1.104531 4.173366 5.023639 2.915918 2.175680 6.398447 6.634657 2.677986 3.717817 0.000000 5.733415 2.934027 6.564563 2.993984 4.250517 4.119485 2.132681 3.437745 1.104088 2.697198 4.461814 4.017090 2.175637 5.978314 6.595456 3.737326 4.249492 1.769531 0.000000 6.866024 5.169461 6.053176 2.492661 3.144941 3.847006 3.018708 4.436423 3.198206 1.100711 3.038290 5.007330 4.164607 4.490759 5.572428 5.162562 4.774970 3.980643 2.481809 0.000000 7.366280 4.284950 7.335777 2.467657 3.853581 3.161989 3.224525 4.651439 3.079860 1.101014 4.354415 5.646773 3.331912 5.771936 6.698652 5.064551 4.964336 4.111143 2.504178 1.802386 0.000000 7.733278 6.002756 6.722463 2.432954 3.053493 3.164630 3.825448 5.112825 4.278285 1.101889 3.438326 6.010662 4.802651 4.611676 5.736278 5.787331 5.115006 5.261985 3.793380 1.802472 1.787521 0.000000 4.942676 6.831818 2.909971 3.096682 2.134355 4.527961 3.018643 3.496329 4.077135 3.615129 1.107227 3.306112 5.432505 2.193719 2.830469 4.584933 3.557603 4.348650 4.055228 3.153472 4.572728 4.045490 0.000000 6.603649 7.239010 4.292591 3.057488 2.135374 4.387106 3.804847 4.693447 4.722712 2.855727 1.108400 4.914547 5.895352 2.172366 3.511170 5.719349 4.632334 5.300271 4.392889 2.451986 3.938281 2.833677 1.806387 0.000000 2.431302 6.482968 2.744342 3.948276 3.492081 5.022892 2.861494 2.206632 3.861494 5.142408 3.387779 1.098955 5.073597 4.037214 3.615995 3.099580 2.483567 3.644010 4.417108 4.878406 5.805173 5.861712 2.547163 4.286655 0.000000 2.427873 5.207224 4.468858 4.376029 4.602586 5.432826 2.727801 2.206263 3.008473 5.331899 4.605953 1.100271 4.156957 5.590315 5.385176 2.597042 3.107256 2.337707 3.673711 5.019771 5.693011 6.276551 3.683608 5.260769 1.814080 0.000000 6.286841 2.437177 7.868207 3.095713 4.821325 3.102554 2.849529 3.738206 2.215967 3.369686 5.709937 4.994977 1.100544 7.105728 7.529279 3.513106 4.238607 3.112388 2.554429 3.962704 2.728507 4.210107 5.627564 5.778730 5.636648 4.995968 0.000000 5.056194 2.433041 7.593109 3.846884 5.315469 3.893001 2.847869 3.040346 2.215942 4.664473 6.181322 4.157135 1.099456 7.486025 7.584305 2.352899 3.721606 2.542517 3.110856 5.059862 4.278380 5.601848 5.857910 6.518856 5.055624 4.101158 1.801564 0.000000 6.777671 9.297418 2.965301 4.948827 3.376687 6.076740 5.431953 5.757424 6.577790 5.265506 2.163669 5.513565 7.848876 1.106423 2.172330 6.861908 5.464290 6.910296 6.459440 4.870862 6.356315 5.177706 2.562443 2.464805 4.530719 6.030276 7.872593 8.267321 0.000000 7.002806 9.158148 3.797817 4.263971 2.600524 5.014133 5.239965 5.577304 6.525456 4.779851 2.153581 5.780740 7.539710 1.108415 2.139475 6.616605 5.031833 7.085270 6.494985 4.763820 5.859625 4.461055 3.090632 2.495673 4.962963 6.485362 7.352905 7.907312 1.786617 0.000000 6.168522 10.209780 2.424862 5.626620 3.915416 6.293894 6.045122 5.776704 7.445184 6.641953 3.526345 5.543965 8.520773 2.196335 1.099227 6.769725 5.115261 7.725271 7.686110 6.553720 7.683946 6.594079 3.860425 4.352598 4.587626 6.386919 8.571501 8.628143 2.550146 2.480949 0.000000 4.869014 8.653598 2.438649 4.129184 2.586673 4.681775 4.494673 4.117125 5.955367 5.469099 2.780965 4.165237 6.892236 2.191774 1.098662 5.064718 3.351703 6.294839 6.345553 5.549953 6.416026 5.578183 3.074443 3.813621 3.402587 5.122518 6.941061 6.916980 3.099286 2.569091 1.814319 0.000000 C8H17Cl3NO2P 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 0 0 0 279.42386099999993 AuxInfo=1/0/N:10,14,15,12,13,8,9,11,3,1,2,7,6,5,4/E:(4,5)(6,7)(10,11)/CRV:13.1,15.4/rA:32ClClClP4OO1NCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s7;s4;s5;s1s8;s2s9;s11;s3s14;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4243351 0.2085848 0.1566225 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9870 NPrTT= 46115 LenC2= 8568 LenP2D= 25708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 4.66D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -2240.20100437217 -2239.82589230137 0.375112070800 -2240.30763395992 -0.481741658546 -2240.55799545812 -0.250361498198 -2240.64387974974 -0.085884291620 -2240.65329535540 -0.009415605662 -2240.65527387394 -0.001978518542 -2240.65575658005 -0.000482706106 -2240.65581196037 -0.000055380327 -2240.65583614985 -0.000024189475 -2240.65584003113 -0.000003881283 -2240.65611323071 -0.000273199578 -2240.65611358508 -0.000000354371 -2240.65611348808 0.000000097002 -2240.65611360276 -0.000000114685 -2240.65611361453 -0.000000011771 -2240.65611361476 -0.000000000229 -2240.65611361485 -0.000000000082 -2240.65611361485 -0.000000000006 -2240.65611361 19 2.233132103980e+03 -8.439935995937e+03 2.397229950802e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 939524096 MDV= 664727801 LenX= 664727801 LenY= 664680704 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753371. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.08D-14 1.01D-09 XBig12= 1.73D+02 4.15D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.08D-14 1.01D-09 XBig12= 4.11D+01 9.53D-01. 96 vectors produced by pass 2 Test12= 1.08D-14 1.01D-09 XBig12= 1.26D-01 4.81D-02. 96 vectors produced by pass 3 Test12= 1.08D-14 1.01D-09 XBig12= 6.68D-05 6.37D-04. 59 vectors produced by pass 4 Test12= 1.08D-14 1.01D-09 XBig12= 4.61D-09 8.17D-06. 6 vectors produced by pass 5 Test12= 1.08D-14 1.01D-09 XBig12= 4.74D-13 9.40D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 449 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.272 3.990 160.130 5.708 -0.361 122.293 247.948 9.118 254.560 8.484 -12.539 241.044 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2001.100S 2018-01-26T11:20:56.000+01:00 -100.69857 -100.69481 -100.68708 -76.49264 -18.79572 -18.73908 -14.04003 -9.97482 -9.96874 -9.96724 -9.96514 -9.95785 -9.95551 -9.93954 -9.93111 -9.17716 -9.17348 -9.16569 -7.00290 -6.99884 -6.99144 -6.98936 -6.98910 -6.98593 -6.98559 -6.97791 -6.97760 -6.46395 -4.68097 -4.67996 -4.67874 -0.95503 -0.88745 -0.85851 -0.78260 -0.78208 -0.76865 -0.71867 -0.70436 -0.69338 -0.65237 -0.63186 -0.59357 -0.57453 -0.55189 -0.52373 -0.48946 -0.46663 -0.45177 -0.44841 -0.43025 -0.42557 -0.42318 -0.42058 -0.40975 -0.39544 -0.39344 -0.37897 -0.36827 -0.36504 -0.35973 -0.35731 -0.34453 -0.34049 -0.33427 -0.33249 -0.29964 -0.27023 -0.26692 -0.26370 -0.26179 -0.25834 -0.25508 -0.25087 -0.24844 -0.23688 -0.21482 -0.04882 -0.03731 -0.03144 -0.02863 0.00852 0.03169 0.04042 0.05082 0.06100 0.07114 0.07552 0.08860 0.09459 0.09796 0.10102 0.10860 0.11546 0.13004 0.13173 0.14152 0.14736 0.15013 0.16007 0.16758 0.17163 0.17813 0.18479 0.19015 0.19429 0.20630 0.21520 0.22372 0.23686 0.24638 0.25777 0.26161 0.27191 0.27724 0.28672 0.29353 0.30372 0.30854 0.32935 0.33275 0.33708 0.35708 0.37208 0.38520 0.39051 0.39953 0.40530 0.42347 0.43810 0.44940 0.46107 0.48783 0.53814 0.54601 0.58324 0.59216 0.60619 0.64059 0.65308 0.67456 0.68465 0.69224 0.70728 0.71840 0.72019 0.72914 0.73897 0.74615 0.77113 0.79016 0.79831 0.81678 0.82652 0.85163 0.85982 0.88115 0.88777 0.90229 0.92129 0.93066 0.95672 0.97174 1.00242 1.01343 1.02946 1.04562 1.06236 1.06921 1.08446 1.09698 1.10796 1.13527 1.14540 1.15112 1.16003 1.17725 1.19662 1.22766 1.24588 1.31297 1.39201 1.41002 1.53377 1.67106 4.70097 4.72848 4.76209 5.89505 5.89644 5.90202 5.90589 5.90838 5.91245 5.92077 5.92301 5.95632 6.30261 8.63840 8.65833 8.68064 22.44252 22.44436 22.49199 22.54000 22.54626 22.57872 22.61830 22.61870 31.46595 41.45986 41.52102 166.67508 217.51000 217.53133 217.55417 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 30 31 32 Cl Cl Cl P O O N C C C C C C C C H H H H H H H H H H H H H H H H H -0.057762 -0.054938 -0.083745 1.243067 -0.518405 -0.595205 -0.504384 -0.272459 -0.330238 -0.943957 -0.227224 -0.572781 -0.562610 -0.360364 -0.566045 0.236365 0.269443 0.249072 0.253161 0.255974 0.283384 0.290984 0.225732 0.210170 0.288544 0.257578 0.280588 0.275562 0.230087 0.230300 0.272923 0.297183 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 Cl Cl Cl P O O N C C C C C C C C -0.057762 -0.054938 -0.083745 1.243067 -0.518405 -0.595205 -0.504384 0.233348 0.171994 -0.113614 0.208678 -0.026659 -0.006460 0.100023 0.004061 0.00000 4.70889926e-01 -1.54986699e+00 -1.60834960e+00 1.73272481e+02 3.98980425e+00 1.60130288e+02 5.70836512e+00 -3.61268542e-01 1.22293055e+02 -7.9936 -1.3951 -0.0039 -0.0031 -0.0017 7.2992 13.1358 21.3698 35.4280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1607 20.8924 35.4210 43.7140 51.3058 75.8804 81.2161 102.0487 109.3400 117.9118 169.8226 183.0013 196.1427 205.3641 211.7381 219.8731 221.9285 230.5052 282.9530 287.4166 325.0020 362.5414 379.7475 409.1752 441.3524 482.8659 582.4273 605.3128 657.2307 689.0709 691.4545 718.4916 771.7924 777.3886 802.1319 884.7580 911.4719 919.9931 934.6836 943.4332 998.9978 1003.9635 1025.1802 1038.4649 1041.3190 1047.9763 1068.2329 1107.6324 1108.8710 1147.8553 1177.2365 1190.2010 1227.5922 1256.7593 1260.2922 1262.5795 1285.1111 1299.7138 1322.9707 1333.5167 1345.4110 1358.3464 1364.6745 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