Gaussian 09 GINC-KIMIK2026 CBGUSER 000256545 EM64L-G09RevD.01 24-Feb-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 243.6235999999999 0 1 AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25787.inp" -scrdir="/scratch/" chk=000256545.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 000256545 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 35 16 12 12 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 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 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 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 R32 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 12 5 6 7 5 9 13 19 10 20 11 21 12 14 15 10 22 23 12 24 25 26 27 16 28 17 29 18 30 18 31 1.7257 1.2157 1.4041 1.4036 1.4724 1.4022 1.4053 1.4938 1.089 1.3977 1.0877 1.3411 1.1005 1.4992 1.402 1.404 1.396 1.0882 1.0897 1.4838 1.0896 1.0983 1.0986 1.1007 1.3971 1.0912 1.3969 1.094 1.3974 1.0896 1.3968 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 5 5 9 3 3 4 3 3 10 3 3 11 12 12 14 4 4 10 6 6 9 7 7 12 2 2 8 4 4 4 25 25 26 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 9 13 13 4 19 19 10 20 20 11 21 21 14 15 15 10 22 22 9 23 23 12 24 24 8 11 11 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 119.8932 118.9403 121.1643 119.5526 120.1371 120.3043 120.2297 119.9013 119.8673 119.7423 120.2059 120.0496 124.1153 115.4828 120.3994 121.4841 118.3451 120.1535 120.0935 119.9973 119.9091 120.4844 119.7281 119.7875 120.9261 122.4381 116.6075 120.7915 122.4776 116.7225 112.4636 112.3326 110.692 106.8545 107.1034 107.0787 120.1728 120.2834 119.5406 120.2742 119.453 120.2714 118.6308 120.7399 120.6292 118.5098 120.732 120.7572 118.8327 118.9178 122.2493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 9 9 13 13 5 5 13 13 5 5 5 9 9 9 3 3 20 20 3 3 21 21 14 14 15 15 12 12 15 15 12 12 14 14 4 4 22 22 7 7 24 24 8 8 28 28 8 8 29 29 14 14 30 30 15 15 31 31 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 19 4 19 10 20 10 20 11 21 11 21 3 19 3 19 10 22 10 22 25 26 27 25 26 27 9 23 9 23 12 24 12 24 2 11 2 11 16 28 16 28 17 29 17 29 6 23 6 23 2 8 2 8 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 16 0.6592 -179.8148 -179.8713 -0.3452 -0.1286 179.3278 -179.5861 -0.1297 140.7287 -38.7037 -39.8087 140.7589 -0.7294 179.7444 -179.8436 0.6301 0.2726 -179.6162 179.3853 -0.5035 -153.2082 -32.6081 87.0322 27.6843 148.2844 -92.0753 -0.3288 179.7439 -179.7861 0.2866 -179.1774 -1.1823 0.2286 178.2237 -145.1 35.9256 33.3836 -145.5908 179.1541 -0.1955 0.6976 -178.6521 -179.6614 -0.0896 -1.157 178.4148 0.2569 -179.8158 -179.8542 0.073 16.2977 -164.7467 -161.8099 17.1457 0.1438 -179.7731 179.4984 -0.4186 0.7535 -179.6126 -178.8147 0.8191 179.5954 -0.5508 -0.4876 179.3662 179.9558 0.1022 0.3221 -179.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 7923 LenP2D= 25613. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.21D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00039 0.00388 0.00948 0.01563 0.01710 0.01796 0.01923 0.01966 0.01990 0.02044 0.02064 0.02068 0.02078 0.02083 0.02098 0.02110 0.02115 0.02127 0.02128 0.02130 0.02137 0.02144 0.02296 0.02927 0.04317 0.06970 0.07239 0.13281 0.15587 0.15886 0.15997 0.16000 0.16001 0.16002 0.16005 0.16012 0.16026 0.16064 0.16076 0.16311 0.17655 0.21781 0.22036 0.22053 0.22377 0.23273 0.23434 0.23589 0.24315 0.24884 0.25017 0.25266 0.26718 0.27850 0.30272 0.33086 0.33561 0.33623 0.33793 0.33901 0.34236 0.34377 0.34733 0.34829 0.34836 0.34877 0.34906 0.34981 0.35097 0.35307 0.36613 0.38522 0.41487 0.41643 0.41829 0.42676 0.44885 0.45204 0.45523 0.45889 0.45944 0.46143 0.46312 0.49355 0.57501 0.87549 RFO step: Lambda=-3.72700821D-09. 1 2 3 0.00260114 0.00001041 0.00000000 0.00001004 0.00000005 0.00000005 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 R32 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 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 3.44094 2.41443 2.69408 2.69420 2.77131 2.67231 2.68267 2.87015 2.07470 2.65880 2.06972 2.59197 2.08000 2.84993 2.68621 2.68764 2.67476 2.07284 2.07054 2.80386 2.06770 2.08758 2.08511 2.09211 2.66718 2.06687 2.65912 2.06872 2.66127 2.06663 2.66562 2.06656 2.06596 2.06430 2.15291 2.06099 2.11425 2.10786 2.13168 2.06981 2.08169 2.09668 2.09877 2.08773 2.23086 2.03584 2.01648 2.16462 2.04937 2.06919 2.10783 2.08542 2.08994 2.10322 2.09191 2.08805 2.10104 2.10590 2.07624 2.08258 2.11433 2.08627 1.94522 1.94733 1.93705 1.88528 1.87031 1.87523 2.11112 2.11326 2.05881 2.11686 2.05591 2.11042 2.07250 2.10944 2.10125 2.06905 2.11230 2.10184 2.07699 2.07853 2.12766 -0.00229 3.13848 -3.14090 -0.00014 -0.00078 -3.13949 3.13767 -0.00104 3.13789 -0.00381 -0.00056 3.14092 0.00533 -3.13543 -3.12212 0.02031 -0.00539 3.13506 3.12211 -0.02063 -2.44083 -0.33164 1.75917 0.71529 2.82448 -1.36790 0.00066 -3.13732 3.13938 0.00141 3.14048 -0.00058 -0.00101 3.14112 3.13364 -0.00846 -0.00751 3.13358 -3.14110 -0.00033 0.00005 3.14081 3.14130 -0.00036 0.00012 -3.14154 0.00251 3.14049 -3.13794 0.00004 -0.00297 3.13914 3.13809 -0.00298 -0.00027 3.14125 -3.14106 0.00046 -0.00007 3.14145 -3.14159 -0.00008 -3.14145 0.00033 0.00022 -3.14119 -3.14157 -0.00016 0.00010 3.14151 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 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0.00005 0.00006 0.00005 0.00006 -0.00001 -0.00002 -0.00002 -0.00003 3.44095 2.41444 2.69399 2.69425 2.77133 2.67240 2.68259 2.87014 2.07471 2.65875 2.06972 2.59196 2.08001 2.84992 2.68622 2.68763 2.67484 2.07283 2.07054 2.80389 2.06771 2.08752 2.08518 2.09211 2.66718 2.06687 2.65912 2.06872 2.66127 2.06663 2.66562 2.06656 2.06597 2.06432 2.15290 2.06098 2.11401 2.10810 2.13169 2.06984 2.08165 2.09667 2.09875 2.08776 2.23087 2.03584 2.01648 2.16459 2.04939 2.06921 2.10782 2.08545 2.08991 2.10323 2.09192 2.08802 2.10101 2.10594 2.07623 2.08259 2.11433 2.08627 1.94527 1.94724 1.93711 1.88524 1.87045 1.87510 2.11111 2.11323 2.05885 2.11684 2.05592 2.11042 2.07249 2.10945 2.10124 2.06905 2.11231 2.10182 2.07699 2.07852 2.12767 -0.00232 3.13850 -3.14090 -0.00008 -0.00072 -3.13943 3.13770 -0.00101 3.13776 -0.00397 -0.00066 3.14079 0.00532 -3.13550 -3.12197 0.02040 -0.00538 3.13512 3.12196 -0.02072 -2.44936 -0.34024 1.75038 0.70692 2.81604 -1.37652 0.00060 -3.13735 3.13933 0.00138 3.14037 -0.00051 -0.00108 3.14123 3.13244 -0.00969 -0.00865 3.13241 -3.14105 -0.00045 0.00003 3.14063 3.14130 -0.00033 0.00019 -3.14144 0.00252 3.14049 -3.13797 -0.00001 -0.00323 3.13890 3.13766 -0.00339 -0.00031 3.14120 -3.14094 0.00057 -0.00012 3.14141 3.14152 -0.00014 -3.14139 0.00039 0.00028 -3.14112 -3.14158 -0.00018 0.00008 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.016042 0.002601 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.408920e-08 Optimization completed on the basis of negligible forces. -- 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 R32 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 8 9 9 10 11 11 13 13 13 14 14 15 15 16 16 17 17 18 12 5 6 7 5 9 13 19 10 20 11 21 12 14 15 10 22 23 12 24 25 26 27 16 28 17 29 18 30 18 31 1.8209 1.2777 1.4256 1.4257 1.4665 1.4141 1.4196 1.5188 1.0979 1.407 1.0952 1.3716 1.1007 1.5081 1.4215 1.4222 1.4154 1.0969 1.0957 1.4837 1.0942 1.1047 1.1034 1.1071 1.4114 1.0937 1.4071 1.0947 1.4083 1.0936 1.4106 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 5 5 9 3 3 4 3 3 10 3 3 11 12 12 14 4 4 10 6 6 9 7 7 12 2 2 8 4 4 4 25 25 26 8 8 16 8 8 17 14 14 18 15 15 18 1 1 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 6 7 7 9 13 13 4 19 19 10 20 20 11 21 21 14 15 15 10 22 22 9 23 23 12 24 24 8 11 11 25 26 27 26 27 27 16 28 28 17 29 29 18 30 30 18 31 31 16 17 17 118.371 118.2759 123.3529 118.086 121.1377 120.7713 122.136 118.5917 119.2723 120.1308 120.2508 119.6181 127.8191 116.6453 115.5356 124.0237 117.4203 118.556 120.7696 119.4855 119.7448 120.5058 119.8576 119.6363 120.381 120.6589 118.9601 119.3232 121.1424 119.5344 111.453 111.5737 110.9847 108.0183 107.161 107.4427 120.9581 121.081 117.9609 121.2869 117.7949 120.9182 118.7453 120.862 120.3926 118.5476 121.0261 120.4263 119.0027 119.0912 121.9061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 5 5 7 7 5 5 6 6 9 9 13 13 5 5 13 13 5 5 5 9 9 9 3 3 20 20 3 3 21 21 14 14 15 15 12 12 15 15 12 12 14 14 4 4 22 22 7 7 24 24 8 8 28 28 8 8 29 29 14 14 30 30 15 15 31 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 13 13 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 19 4 19 10 20 10 20 11 21 11 21 3 19 3 19 10 22 10 22 25 26 27 25 26 27 9 23 9 23 12 24 12 24 2 11 2 11 16 28 16 28 17 29 17 29 6 23 6 23 2 8 2 8 18 30 18 30 18 31 18 31 1 17 1 17 1 16 1 -0.1312 179.8214 -179.9605 -0.0079 -0.0447 -179.8794 179.7754 -0.0594 179.7881 -0.2181 -0.0321 179.9617 0.3052 -179.6471 -178.8841 1.1636 -0.3089 179.6258 178.8835 -1.1818 -139.8492 -19.0014 100.7928 40.9832 161.831 -78.3748 0.0377 -179.7551 179.8735 0.0807 179.9362 -0.0332 -0.0577 179.973 179.5444 -0.4848 -0.4301 179.5407 -179.9717 -0.0191 0.0026 179.9552 179.9831 -0.0207 0.0072 -179.9967 0.1437 179.937 -179.7908 0.0024 -0.1703 179.8594 179.7995 -0.1707 -0.0152 179.9804 -179.9692 0.0264 -0.004 179.9916 180.0 -0.0044 -179.9916 0.0187 0.0128 -179.9769 -179.9989 -0.0092 0.0056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 243.6235999999999 AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.680285 0.000000 9.157949 4.311492 0.000000 11.485703 6.474048 2.433140 0.000000 10.418666 5.091592 1.404138 1.402167 0.000000 9.090853 5.222936 1.403635 2.809675 2.430293 0.000000 8.122854 2.845302 1.472410 3.770560 2.477999 2.505438 0.000000 4.497156 2.364658 5.014692 7.388136 6.166623 5.373225 3.767695 0.000000 11.424883 7.107594 2.802272 1.405263 2.425808 2.425272 4.274497 7.628955 0.000000 10.295717 6.571507 2.422867 2.427092 2.796835 1.397693 3.780465 6.736368 1.395978 0.000000 6.817952 2.370002 2.486253 4.850184 3.645334 3.055251 1.341079 2.539671 5.158134 4.418455 0.000000 5.995886 1.215710 3.845903 6.173355 4.870908 4.502941 2.458768 1.499206 6.596057 5.882050 1.483811 0.000000 12.830219 7.492193 3.801337 1.493847 2.510169 4.303496 4.986946 8.643734 2.514930 3.796239 6.124979 7.351138 0.000000 3.987726 3.565436 5.251262 7.637147 6.558729 5.241351 4.245331 1.402027 7.622653 6.537506 3.003643 2.531562 9.010213 0.000000 3.986864 2.869867 6.220264 8.523714 7.259326 6.687201 4.914493 1.403991 8.863560 8.039069 3.743202 2.493494 9.694344 2.431959 0.000000 2.693867 4.741680 6.590773 8.942760 7.909027 6.463995 5.633603 2.426252 8.842044 7.692373 4.369281 3.810194 10.331584 1.397133 2.809534 0.000000 2.694486 4.242416 7.389338 9.713182 8.500845 7.688335 6.156221 2.428952 9.935653 9.008622 4.909439 3.785771 10.934572 2.812576 1.396858 2.446786 0.000000 1.725735 4.985434 7.521577 9.874112 8.759547 7.566796 6.429364 2.771437 9.901250 8.831559 5.133305 4.270193 11.197033 2.403284 2.400976 1.397418 1.396761 0.000000 10.665671 4.839806 2.163767 2.161631 1.088950 3.416661 2.681717 6.275758 3.413440 3.885783 3.884066 4.869686 2.716829 6.880689 7.230052 8.251440 8.545283 8.969628 0.000000 8.238508 5.088674 2.165490 3.897314 3.417559 1.087654 2.731610 4.816865 3.409399 2.158477 2.847734 4.201262 5.391119 4.449957 6.181065 5.592885 7.055353 6.780540 4.317284 0.000000 8.604171 2.577852 2.184823 4.103977 2.735700 3.379170 1.100514 4.136834 4.840849 4.548875 2.122094 2.680160 5.113164 4.813749 5.138742 6.203450 6.461080 6.885339 2.561996 3.684584 0.000000 12.362451 8.194653 3.890418 2.165147 3.413069 3.409184 5.362648 8.674791 1.088154 2.155852 6.226032 7.673719 2.725321 8.611776 9.912805 9.791120 10.957016 10.877978 4.314177 4.304566 5.909357 0.000000 10.454531 7.359255 3.409882 3.413530 3.886522 2.156736 4.659270 7.246022 2.155830 1.089697 5.118859 6.564157 4.669103 6.847725 8.575862 7.881894 9.428601 9.097680 4.975467 2.482708 5.483856 2.479906 0.000000 6.478854 3.284488 2.767674 5.011543 4.006274 2.892801 2.133845 2.692621 5.074610 4.172443 1.089598 2.199348 6.362389 2.770231 3.916248 4.011592 4.876521 4.887655 4.443923 2.480926 3.107083 6.082421 4.711346 0.000000 13.466200 8.421073 4.569873 2.165986 3.398371 4.832758 5.850944 9.415913 2.683122 4.059390 6.900247 8.193335 1.098254 9.704931 10.477087 10.982121 11.671213 11.876150 3.724454 5.900639 6.093193 2.478392 4.757253 7.001211 0.000000 12.838856 7.277596 4.072856 2.164686 2.695710 4.831571 5.038791 8.588088 3.386570 4.552574 6.147090 7.253006 1.098646 9.110197 9.519691 10.437231 10.796073 11.186643 2.503307 5.900689 5.060487 3.707646 5.495884 6.458593 1.764333 0.000000 13.418382 7.850179 4.281026 2.145957 3.015428 4.799661 5.400730 9.150479 3.056219 4.299512 6.640698 7.804711 1.100706 9.518983 10.225263 10.869852 11.495548 11.761808 3.109726 5.865076 5.360707 3.179809 5.134483 6.987460 1.768830 1.768863 0.000000 4.849097 3.860888 4.624260 6.976625 5.997816 4.415604 3.819199 2.167790 6.832086 5.670352 2.729549 2.755852 8.403943 1.091183 3.422199 2.155451 3.903705 3.393960 6.456003 3.530546 4.496952 7.791025 5.909109 2.392372 9.068314 8.620599 8.877430 0.000000 4.859379 2.617926 6.401074 8.597189 7.278478 7.070929 5.033593 2.163014 9.100826 8.418926 4.027354 2.678962 9.649017 3.418840 1.094030 3.903344 2.165373 3.399496 7.087129 6.711871 5.080064 10.163906 9.062289 4.389256 10.471871 9.360041 10.163533 4.320073 0.000000 2.843405 5.684467 7.050597 9.344504 8.416647 6.714614 6.250300 3.418408 9.085782 7.844835 5.041655 4.695748 10.781214 2.166926 3.899082 1.089634 3.430477 2.166016 8.869989 5.745431 6.895256 9.974307 7.885824 4.555392 11.374761 10.980652 11.312610 2.492130 4.992868 0.000000 2.847103 4.936849 8.331847 10.615420 9.379391 8.700152 7.066659 3.421157 10.900249 10.018585 5.853356 4.659532 11.783617 3.902488 2.166861 3.431767 1.089955 2.167041 9.346909 8.105059 7.300149 11.925063 10.463714 5.858697 12.526998 11.575455 12.355781 4.993602 2.505395 4.326063 0.000000 1.1624535 0.1166362 0.1078500 -9.92543 -9.92411 -9.92385 -9.92212 -9.92165 -9.92128 -9.92049 -9.91115 -9.91000 -9.90886 -9.90830 -9.90798 -9.89409 -9.19448 -7.01972 -7.00650 -7.00573 -0.97671 -0.83910 -0.79955 -0.78432 -0.74382 -0.70891 -0.70296 -0.69520 -0.67652 -0.62918 -0.60162 -0.57511 -0.56108 -0.55021 -0.52373 -0.49205 -0.47440 -0.46265 -0.44330 -0.43406 -0.42542 -0.41429 -0.40237 -0.39904 -0.39512 -0.38360 -0.37849 -0.37433 -0.37165 -0.35851 -0.35017 -0.34379 -0.33886 -0.32663 -0.32566 -0.31004 -0.30509 -0.30185 -0.27785 -0.26864 -0.24951 -0.22961 -0.22843 -0.21857 -0.20389 -0.10516 -0.05782 -0.05542 -0.04245 -0.02154 0.01642 0.02921 0.08243 0.08915 0.09273 0.09640 0.09797 0.11106 0.12628 0.13340 0.14027 0.14432 0.15146 0.15597 0.15845 0.16022 0.16510 0.16942 0.18373 0.19539 0.20280 0.20453 0.21071 0.23059 0.23805 0.24263 0.25010 0.25515 0.25845 0.27114 0.27537 0.28741 0.29079 0.29777 0.29821 0.30987 0.31696 0.32282 0.32987 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74381 1.22405 0.97433 1.01000 1.08754 0.92513 1.78717 1.79969 1.80211 0.22802 0.22717 0.22752 0.73145 0.88906 0.91384 0.60763 0.87073 0.95408 1.13244 0.85923 0.97281 0.84473 1.34775 1.08241 0.97468 0.44151 0.19892 0.33226 1.17434 0.81389 0.75890 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AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818835 0.000000 9.532587 4.301464 0.000000 12.014647 6.468221 2.485358 0.000000 10.836785 5.062980 1.425643 1.414127 0.000000 9.567596 5.284661 1.425712 2.855900 2.448830 0.000000 8.394477 2.839614 1.466514 3.800890 2.482730 2.546049 0.000000 4.640811 2.407105 5.133371 7.598904 6.322737 5.544111 3.841676 0.000000 12.009395 7.131092 2.841184 1.419606 2.430080 2.450474 4.306414 7.850330 0.000000 10.864017 6.628473 2.454812 2.464670 2.809666 1.406975 3.820467 6.944559 1.415420 0.000000 7.047854 2.407220 2.549266 5.023059 3.790615 3.093260 1.371612 2.584956 5.289862 4.496228 0.000000 6.146973 1.277662 3.882522 6.279040 4.944584 4.572465 2.478167 1.508120 6.697078 5.971462 1.483739 0.000000 13.383714 7.477927 3.877420 1.518817 2.554957 4.374592 5.034466 8.876003 2.555050 3.858306 6.342399 7.480039 0.000000 4.102341 3.719388 5.446946 7.922138 6.785584 5.488928 4.408369 1.421483 7.919052 6.821299 3.037007 2.587289 9.315823 0.000000 4.099302 2.792762 6.366201 8.782652 7.446876 6.904697 4.982166 1.422238 9.148484 8.310692 3.859762 2.504537 9.974476 2.444622 0.000000 2.790233 4.872030 6.838493 9.303959 8.190219 6.787765 5.819486 2.465118 9.234468 8.074485 4.448282 3.873153 10.713039 1.411409 2.827649 0.000000 2.793367 4.199805 7.594352 10.049676 8.747439 7.982951 6.266476 2.466060 10.313748 9.374105 5.048738 3.816546 11.291864 2.832869 1.407144 2.464315 0.000000 1.820865 5.038733 7.773437 10.258776 9.050641 7.909280 6.593733 2.819946 10.329238 9.247519 5.260484 4.326351 11.602839 2.426342 2.422172 1.408281 1.410584 0.000000 11.012264 4.761689 2.176212 2.173333 1.097884 3.439579 2.665960 6.396191 3.427144 3.907511 4.036716 4.925070 2.757746 7.071417 7.367037 8.481610 8.728577 9.198252 0.000000 8.704539 5.202565 2.192158 3.951083 3.448312 1.095249 2.797698 4.983335 3.439136 2.168482 2.822765 4.272153 5.469749 4.694527 6.392843 5.914353 7.344126 7.117487 4.352508 0.000000 8.753307 2.436638 2.193170 4.063014 2.649464 3.501249 1.100691 4.112955 4.870138 4.647966 2.096291 2.612281 5.043672 4.969197 5.013087 6.352591 6.384667 6.932564 2.358321 3.879833 0.000000 13.001742 8.226182 3.938048 2.179758 3.426760 3.440190 5.403266 8.918017 1.096897 2.178801 6.370093 7.787992 2.758956 8.928981 10.229854 10.216773 11.377415 11.349058 4.337197 4.337898 5.946222 0.000000 11.078740 7.445906 3.447576 3.452413 3.905316 2.171418 4.712710 7.472736 2.176627 1.095683 5.181325 6.663391 4.730438 7.150077 8.876556 8.300154 9.835918 9.558760 5.003172 2.493747 5.622640 2.501441 0.000000 6.776914 3.370173 2.837117 5.277923 4.234740 2.839901 2.146891 2.779701 5.249062 4.212608 1.094182 2.229550 6.711211 2.675926 4.189130 4.031557 5.168396 5.080247 4.713038 2.204195 3.085668 6.274088 4.693292 0.000000 14.105014 8.346264 4.604068 2.180475 3.386561 4.892906 5.839260 9.656793 2.769364 4.147655 7.105078 8.294680 1.104701 10.022204 10.791033 11.403882 12.087330 12.343138 3.685489 5.966722 5.919641 2.609314 4.863242 7.389645 0.000000 13.403614 7.174850 4.105213 2.180985 2.687460 4.893628 5.017833 8.812169 3.456277 4.633332 6.377810 7.355199 1.103393 9.404861 9.802405 10.814644 11.161604 11.597596 2.448423 5.971656 4.796711 3.798975 5.590521 6.905354 1.786594 0.000000 13.855409 7.962012 4.427735 2.176420 3.163259 4.872127 5.564132 9.366324 3.004339 4.296332 6.853760 7.977951 1.107096 9.802759 10.454283 11.192180 11.768354 12.080684 3.326089 5.945359 5.560273 3.053098 5.097539 7.211617 1.779815 1.781984 0.000000 4.943348 4.108612 4.838085 7.256277 6.237935 4.652376 4.038368 2.195937 7.102585 5.922647 2.720529 2.847253 8.706716 1.093739 3.447579 2.153123 3.926303 3.407535 6.676586 3.761316 4.803503 8.070898 6.162136 2.003511 9.357915 8.904283 9.191800 0.000000 4.975156 2.404502 6.483164 8.789722 7.403459 7.224344 5.031882 2.161761 9.318722 8.624518 4.131849 2.653190 9.863291 3.426164 1.094719 3.922080 2.182074 3.425500 7.162796 6.862283 4.821307 10.413789 9.296603 4.702641 10.716348 9.578063 10.334092 4.342478 0.000000 2.917556 5.852512 7.323446 9.732931 8.721179 7.065370 6.464036 3.459116 9.508655 8.258392 5.105597 4.767713 11.190503 2.184410 3.921205 1.093613 3.451288 2.176604 9.123946 6.094767 7.117530 10.432378 8.340913 4.488028 11.827081 11.382746 11.662031 2.485373 5.015684 0.000000 2.922499 4.847045 8.537220 10.963519 9.628876 9.003916 7.163672 3.460386 11.297960 10.402635 6.010867 4.686630 12.153426 3.926390 2.182260 3.451125 1.093574 2.179006 9.526271 8.402107 7.168194 12.371755 10.895744 6.212689 12.969705 11.959339 12.623371 5.019716 2.533285 4.348015 0.000000 1.3179529 0.1082011 0.1000555 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9591 NPrTT= 48621 LenC2= 7833 LenP2D= 25225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.50D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1151.42591182670 -1151.46618112120 -0.040269294506 -1151.62965979216 -0.163478670956 -1149.44597099062 2.183688801543 -1151.50961444062 -2.063643450000 -1151.74019419380 -0.230579753180 -1151.74703559704 -0.006841403244 -1151.74929256631 -0.002256969271 -1151.74975153697 -0.000458970660 -1151.74975920946 -0.000007672490 -1151.74984842646 -0.000089216997 -1151.74984729941 0.000001127052 -1151.74984888812 -0.000001588710 -1151.74984887248 0.000000015635 -1151.74984890002 -0.000000027534 -1151.74984890077 -0.000000000755 -1151.74984890083 -0.000000000062 -1151.74984890085 -0.000000000016 -1151.74984890084 0.000000000011 -1151.74984890 19 1.147894097352e+03 -5.091779270271e+03 1.597173973349e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15278577e+00 8.22936115e-01 -2.27511729e-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 30 31 17 8 6 6 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 0.040178309 0.019589000 -0.005184821 -0.003457787 -0.078887507 0.018087566 0.012622312 -0.009571354 0.003350039 -0.004546549 -0.003862119 -0.003673155 -0.003606342 0.000381254 0.002517313 0.003067434 0.007953743 -0.001330237 -0.025589102 -0.004045383 0.004812994 -0.009191524 -0.006050296 -0.000817802 -0.004029861 0.001540039 -0.000960089 0.002886554 0.011906330 0.001729692 0.021062799 0.005413522 -0.000921185 0.004595674 0.066867150 -0.015609711 -0.010462891 -0.006222165 -0.003253149 -0.005527199 0.006800712 0.000501631 0.002581916 -0.009402124 -0.001696959 -0.002378273 0.006416060 0.003579728 0.001497250 -0.008044403 -0.002555439 -0.018674888 -0.007948273 0.002709301 0.000303262 -0.005132236 -0.000603475 0.004409304 0.001837486 0.002125900 0.004822886 -0.001768564 -0.003064220 -0.005040197 0.001977562 -0.000948215 -0.000070406 0.004249222 0.000728695 -0.002566920 0.004802301 -0.001265673 -0.002328400 0.003296375 -0.001161319 0.001631963 -0.003500525 -0.001234972 -0.002923342 -0.001889568 0.003219015 -0.002047855 0.001495556 0.001020382 -0.001122395 -0.000355751 0.000266102 0.001392984 0.002623628 0.000818368 0.002511285 -0.000469673 -0.001186306 0.078887507 0.013251078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1151.76902366375 -1151.76907542407 -0.000051760323 -1151.76909250335 -0.000017079283 -1151.76909252823 -0.000000024879 -1151.76909252882 -0.000000000588 -1151.76909277135 -0.000000242530 -1151.76909281453 -0.000000043174 -1151.76909281531 -0.000000000784 -1151.76909281551 -0.000000000200 -1151.76909281549 0.000000000021 -1151.76909282 10 1.146891184408e+03 -5.046947419819e+03 1.575353431810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.711383 -18.745658 -9.987578 -9.980553 -9.933405 -9.932004 -9.931359 -9.931164 -9.929761 -9.929719 -9.927504 -9.923442 -9.920339 -9.919499 -9.918700 -9.917198 -9.915371 -9.901961 -9.190399 -7.016108 -7.002574 -7.001993 -0.939083 -0.820002 -0.796172 -0.772401 -0.739773 -0.707839 -0.701039 -0.694685 -0.676406 -0.631045 -0.603313 -0.573750 -0.561597 -0.552948 -0.524642 -0.489709 -0.475719 -0.462464 -0.439547 -0.430288 -0.424766 -0.414783 -0.402730 -0.397569 -0.383867 -0.381117 -0.376680 -0.373164 -0.371359 -0.350970 -0.348536 -0.338379 -0.337546 -0.334352 -0.319823 -0.314574 -0.306616 -0.293690 -0.276121 -0.273721 -0.249549 -0.233802 -0.230297 -0.214282 -0.204054 -0.118577 -0.069393 -0.057673 -0.047999 -0.021043 -0.017997 0.027929 0.069221 0.081974 0.089813 0.091819 0.102751 0.103844 0.119328 0.127505 0.136617 0.139365 0.144651 0.149271 0.154731 0.160091 0.165233 0.172480 0.180201 0.191929 0.201854 0.210203 0.215512 0.236028 0.238808 0.245764 0.248092 0.249972 0.267054 0.268763 0.273161 0.282305 0.288326 0.290605 0.295429 0.307585 0.314930 0.323049 0.327480 0.330841 0.334289 0.338427 0.349267 0.353631 0.358998 0.362731 0.368160 0.369632 0.377010 0.385687 0.390337 0.393753 0.395742 0.400970 0.403267 0.405309 0.414735 0.416438 0.427720 0.435990 0.461743 0.469768 0.481149 0.489433 0.491325 0.498705 0.508532 0.516468 0.520475 0.533086 0.551724 0.580681 0.597474 0.611151 0.620569 0.624697 0.629433 0.660479 0.671373 0.680120 0.686573 0.710868 0.729032 0.740248 0.756193 0.774176 0.777684 0.821371 0.840011 0.872087 0.880587 0.902446 0.911275 0.930568 0.941748 0.952545 0.961551 0.980348 1.002764 1.026873 1.040888 1.049519 1.053943 1.069643 1.090190 1.108374 1.112935 1.138945 1.162914 1.192459 1.218389 1.235084 1.269533 1.294310 1.314634 1.385481 1.430900 1.446654 1.512142 1.674201 5.866470 5.898829 5.901562 8.802906 22.246228 22.380680 22.470494 22.503334 22.537319 22.551619 22.560873 22.608115 22.617995 22.646280 22.683957 22.686820 22.703744 22.758230 22.768393 22.781739 41.553199 217.705098 137.016879 29.117440 15.955737 15.956475 15.954313 15.954461 15.954608 15.953695 15.956043 15.954504 15.953607 15.954234 15.955178 15.954629 15.955062 15.953734 15.952807 15.955983 21.398090 20.479108 20.497381 20.497704 2.586673 1.904703 1.488473 2.249218 1.583085 1.581047 1.621372 1.877789 1.758794 1.482145 1.678359 1.550866 1.616593 1.390806 1.461421 1.342800 1.175361 1.283440 1.550046 1.474588 1.334852 1.415198 1.391782 1.198735 0.924831 1.519529 1.274494 1.103012 1.833898 1.281524 1.250966 1.692148 1.453762 1.104501 1.583359 1.511796 1.437569 1.751771 2.377098 1.270918 1.149126 1.167860 1.764500 1.358030 2.355083 1.628344 1.484894 1.412707 1.394315 2.664995 1.622535 1.719968 1.245240 1.127357 1.255313 1.495995 1.697781 1.361223 1.297252 1.164479 1.235028 1.271436 1.333787 1.283506 1.290106 1.423028 1.040057 1.156331 1.390859 1.229945 1.085402 1.158396 1.454233 1.322665 1.420822 1.782789 1.137596 1.275334 1.119329 1.284014 1.457999 1.764629 1.566467 1.378704 1.446973 1.385467 1.421172 1.671135 1.367383 1.592868 1.421458 1.501143 2.087580 2.240252 1.941646 1.456287 1.462874 1.684767 1.917194 1.684924 1.770396 1.844557 2.003909 1.644946 2.165005 1.989055 2.317233 2.011306 2.315798 1.482164 1.536482 2.250348 1.551070 1.967410 2.335175 1.698805 2.276633 1.562914 2.475876 2.413944 2.355731 2.748233 2.601348 2.754699 3.125684 2.665740 2.508077 2.610120 2.371270 3.224342 2.465282 2.388552 2.130351 2.613778 2.261673 2.854939 2.676475 2.501196 2.549140 2.861476 2.980265 2.763452 2.906904 2.859758 2.908207 2.940396 3.026566 2.887567 2.912964 2.929329 2.949170 2.876801 2.861328 2.800692 2.768744 3.428618 3.003199 2.828268 2.688155 2.670403 2.785482 2.692003 2.578975 2.711094 2.751310 2.899601 2.886069 2.939119 2.884312 5.151764 16.518965 16.514892 16.580960 34.862320 57.411831 57.407214 57.411200 57.409989 57.409225 57.407501 57.405380 57.402110 57.396710 57.389912 57.395207 57.391570 57.394825 57.390764 57.386377 57.385638 105.844484 561.924897 1.146891184408D+03 PT4169.200S 2018-02-24T00:39:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O C C 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 -0.003325 -0.186740 0.420090 0.460156 -0.558858 -0.413196 -0.258799 0.332420 -0.407839 -0.219079 -0.316550 0.042963 -0.822876 -0.369425 -0.374204 -0.218873 -0.210988 -0.146545 0.254065 0.249466 0.263505 0.242268 0.230807 0.265935 0.227201 0.230623 0.239282 0.256647 0.272986 0.258372 0.260510 0.00000 -9.93200 -9.93136 -9.93116 -9.92976 -9.92972 -9.92750 -9.92344 -9.92034 -9.91950 -9.91870 -9.91720 -9.91537 -9.90196 -9.19040 -7.01611 -7.00257 -7.00199 -0.93908 -0.82000 -0.79617 -0.77240 -0.73977 -0.70784 -0.70104 -0.69468 -0.67641 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0.26071 0.20811 -0.59786 0.37225 0.97105 -0.30540 -0.35087 -1.31452 -2.44251 1.07358 -0.46815 -0.52602 0.99969 -1.65898 1.20528 1.92768 -0.66918 0.38979 0.00002 -0.08638 0.04447 -0.25245 -0.05769 0.04946 0.05684 -0.03586 0.00801 0.13321 -0.06272 0.00053 -0.00076 -0.01129 0.00122 -0.01953 -0.00140 0.06278 0.06473 -0.01768 0.00987 -0.05168 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74384 1.22402 0.97465 1.01028 1.08906 0.92822 1.78446 1.80087 1.80216 0.22867 0.22739 0.22787 0.69113 0.90017 0.91011 0.61071 0.91966 0.97377 1.13254 0.85917 0.97426 0.86862 1.33778 1.04687 0.97910 0.46750 0.22301 0.36133 1.17437 0.81392 0.75778 0.41283 0.91449 0.91381 0.77441 -0.14193 -0.30567 0.20011 1.17443 0.81400 0.75753 0.39841 0.91055 0.90868 0.75092 -0.13475 -0.20110 0.19645 1.17440 0.81391 0.75136 0.58889 0.91776 0.93031 0.75910 0.13455 0.23462 0.25076 1.17438 0.81401 0.75137 0.56639 0.93620 0.91401 0.76163 0.14023 0.09324 0.23893 1.17445 0.81384 0.76053 0.57760 0.92902 0.95585 0.69935 -0.01770 0.16763 0.20640 1.17438 0.81383 0.75396 0.47439 0.90939 0.90992 0.77947 -0.09404 -0.25153 0.22348 1.17441 0.81404 0.75389 0.56128 0.93390 0.91292 0.75629 0.17120 0.05223 0.23846 1.17441 0.81410 0.75498 0.52534 0.91461 0.93751 0.75415 -0.04376 0.15407 0.24215 1.17434 0.81389 0.74828 0.55535 0.91562 0.92448 0.78417 0.02328 0.10896 0.26553 1.17459 0.81374 0.78655 0.36979 0.93253 0.85494 0.69184 0.03723 0.05642 0.18242 1.17419 0.81432 0.72342 0.73304 0.89075 0.91572 0.92644 0.17721 0.22133 0.23013 1.17439 0.81398 0.75402 0.56005 0.93112 0.92504 0.75016 0.10224 0.08075 0.23533 1.17441 0.81399 0.75645 0.56130 0.91014 0.96243 0.73004 0.02421 0.19486 0.21251 1.17437 0.81405 0.75125 0.53029 0.90173 0.94068 0.77718 -0.04508 0.15469 0.23013 1.17438 0.81406 0.75233 0.53801 0.94523 0.90268 0.77069 0.10877 -0.00902 0.22586 1.17454 0.81394 0.75492 0.64275 0.77690 0.93262 0.81311 -0.03521 -0.01312 0.24312 0.51519 0.24418 0.51752 0.25469 0.50887 0.22188 0.51536 0.24867 0.51582 0.25566 0.51905 0.27444 0.50880 0.26304 0.51053 0.26010 0.50648 0.25491 0.51767 0.25809 0.50769 0.20548 0.51138 0.23156 0.51108 0.22914 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 Cl O C C 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 -0.047026 -0.250167 0.485891 0.424867 -0.555667 -0.390388 -0.266983 0.306744 -0.368632 -0.227550 -0.313915 0.099946 -0.806548 -0.327083 -0.340342 -0.229290 -0.222977 -0.103573 0.240625 0.227795 0.269253 0.235966 0.228519 0.206509 0.228159 0.229364 0.238605 0.224232 0.286828 0.257054 0.259782 0.00000 -1.47496139e+00 9.62242584e-01 1.47380743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7490 2.4458 0.3746 4.4919 -99.8655 -107.4198 -118.0154 -1.7579 -0.1223 1.4391 8.5681 1.0138 -9.5818 -1.7579 -0.1223 1.4391 -322.6765 4.7059 7.8667 -50.5698 -47.9580 -4.9568 -38.6052 -12.5262 8.0835 -2.1580 -11768.9844 -1066.3788 -163.9815 -410.8940 -131.4403 -150.1741 -62.8464 -107.6319 -79.6346 -2032.3317 -2149.6374 -221.4984 9.0488 -33.9437 -34.3501 0 -1151.7690928 8.792E-9 5.887E-6 6.370158,0.7537047,-7.1238626,-1.3069589,-0.0909161,1.0699664 C01 [X(C16H13Cl1O1)] -1.4749614 0.9622426 0.1473807 @ 0.000003476 0.000001361 0.000003070 -0.000001905 -0.000008377 -0.000008223 -0.000008684 -0.000004029 -0.000001036 -0.000021123 0.000020206 -0.000003809 0.000013447 -0.000003454 -0.000004282 -0.000000818 0.000002775 0.000003738 0.000010404 -0.000001726 -0.000000891 0.000006194 -0.000004525 -0.000004479 0.000000117 -0.000011775 -0.000002537 0.000005516 -0.000000884 0.000002955 -0.000013667 0.000001921 -0.000002831 0.000005481 0.000010620 0.000008095 0.000005777 0.000005806 0.000019919 -0.000001618 0.000006078 0.000003550 -0.000002459 -0.000001887 -0.000001790 0.000000700 -0.000000262 0.000002000 -0.000000760 -0.000000171 0.000000270 -0.000005145 0.000001163 0.000001353 -0.000001844 -0.000000938 -0.000000377 0.000001899 -0.000001401 0.000000759 0.000000142 -0.000000319 -0.000001666 0.000000939 0.000001517 0.000005600 -0.000001635 -0.000000690 0.000004854 0.000003980 0.000002518 0.000002528 0.000001283 -0.000003411 -0.000007113 0.000001998 -0.000004741 -0.000011463 -0.000000426 -0.000006577 -0.000008735 -0.000003971 -0.000002635 0.000001205 0.000000828 0.000001759 -0.000003552 0.000000436 0.000000205 0.000004753 0.000001438 0.000001875 -0.000001864 243.6235999999999 AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000256545 EM64L-G09RevD.01 24-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C16H13ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.6235999999999 0 1 AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26758.inp" -scrdir="/scratch/" chk=000256545-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 000256545 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 35 16 12 12 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 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 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 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| 0.000129 0.000036 0.158002 0.030979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.492734e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1172.9337108676 214 496 214 67 67 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 31 31 31 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 0 243.6235999999999 AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.818834 0.000000 9.532587 4.301464 0.000000 12.014646 6.468221 2.485358 0.000000 10.836784 5.062980 1.425643 1.414128 0.000000 9.567596 5.284661 1.425712 2.855900 2.448830 0.000000 8.394476 2.839614 1.466515 3.800891 2.482731 2.546050 0.000000 4.640810 2.407105 5.133371 7.598904 6.322737 5.544111 3.841676 0.000000 12.009395 7.131092 2.841184 1.419606 2.430080 2.450474 4.306414 7.850330 0.000000 10.864017 6.628474 2.454812 2.464670 2.809666 1.406975 3.820468 6.944559 1.415419 0.000000 7.047854 2.407220 2.549266 5.023059 3.790614 3.093259 1.371612 2.584956 5.289862 4.496229 0.000000 6.146973 1.277662 3.882522 6.279040 4.944583 4.572465 2.478166 1.508120 6.697078 5.971462 1.483739 0.000000 13.383714 7.477928 3.877420 1.518817 2.554957 4.374593 5.034467 8.876004 2.555050 3.858306 6.342399 7.480039 0.000000 4.102340 3.719388 5.446946 7.922138 6.785584 5.488927 4.408368 1.421483 7.919051 6.821299 3.037007 2.587290 9.315824 0.000000 4.099301 2.792762 6.366201 8.782652 7.446877 6.904697 4.982166 1.422239 9.148485 8.310693 3.859763 2.504538 9.974477 2.444623 0.000000 2.790233 4.872030 6.838494 9.303960 8.190219 6.787765 5.819486 2.465118 9.234468 8.074486 4.448282 3.873153 10.713039 1.411409 2.827649 0.000000 2.793367 4.199805 7.594352 10.049676 8.747439 7.982950 6.266475 2.466060 10.313747 9.374105 5.048738 3.816545 11.291864 2.832870 1.407143 2.464315 0.000000 1.820865 5.038733 7.773437 10.258776 9.050640 7.909280 6.593732 2.819946 10.329237 9.247519 5.260484 4.326351 11.602839 2.426341 2.422171 1.408281 1.410585 0.000000 11.012264 4.761690 2.176211 2.173333 1.097884 3.439579 2.665960 6.396191 3.427144 3.907511 4.036715 4.925070 2.757746 7.071417 7.367038 8.481609 8.728576 9.198252 0.000000 8.704539 5.202565 2.192158 3.951083 3.448311 1.095248 2.797698 4.983335 3.439135 2.168482 2.822765 4.272153 5.469749 4.694527 6.392843 5.914353 7.344126 7.117486 4.352508 0.000000 8.753307 2.436638 2.193170 4.063015 2.649464 3.501250 1.100691 4.112955 4.870138 4.647967 2.096291 2.612280 5.043673 4.969197 5.013087 6.352590 6.384667 6.932564 2.358322 3.879833 0.000000 13.001742 8.226183 3.938048 2.179758 3.426760 3.440191 5.403268 8.918018 1.096898 2.178801 6.370094 7.787992 2.758956 8.928981 10.229855 10.216773 11.377415 11.349058 4.337197 4.337899 5.946223 0.000000 11.078740 7.445905 3.447576 3.452413 3.905316 2.171417 4.712710 7.472735 2.176627 1.095683 5.181324 6.663390 4.730438 7.150077 8.876556 8.300154 9.835918 9.558759 5.003171 2.493747 5.622639 2.501441 0.000000 6.776914 3.370173 2.837117 5.277923 4.234739 2.839901 2.146891 2.779701 5.249062 4.212609 1.094181 2.229550 6.711211 2.675926 4.189130 4.031558 5.168395 5.080247 4.713037 2.204195 3.085667 6.274089 4.693292 0.000000 14.105014 8.346264 4.604068 2.180475 3.386561 4.892907 5.839261 9.656793 2.769365 4.147656 7.105078 8.294679 1.104701 10.022204 10.791033 11.403882 12.087329 12.343138 3.685488 5.966722 5.919642 2.609315 4.863243 7.389645 0.000000 13.403613 7.174850 4.105213 2.180985 2.687460 4.893628 5.017833 8.812169 3.456278 4.633332 6.377809 7.355199 1.103394 9.404861 9.802405 10.814644 11.161603 11.597596 2.448423 5.971656 4.796711 3.798976 5.590521 6.905353 1.786594 0.000000 13.855409 7.962012 4.427735 2.176420 3.163260 4.872128 5.564132 9.366324 3.004340 4.296332 6.853760 7.977951 1.107096 9.802759 10.454284 11.192181 11.768354 12.080684 3.326089 5.945359 5.560273 3.053098 5.097539 7.211617 1.779816 1.781985 0.000000 4.943348 4.108612 4.838085 7.256277 6.237934 4.652375 4.038368 2.195937 7.102584 5.922647 2.720529 2.847253 8.706716 1.093739 3.447579 2.153123 3.926304 3.407535 6.676586 3.761316 4.803503 8.070898 6.162135 2.003511 9.357915 8.904283 9.191800 0.000000 4.975155 2.404502 6.483164 8.789722 7.403458 7.224343 5.031882 2.161760 9.318722 8.624518 4.131849 2.653190 9.863291 3.426164 1.094718 3.922079 2.182073 3.425500 7.162796 6.862283 4.821306 10.413789 9.296603 4.702640 10.716348 9.578063 10.334092 4.342478 0.000000 2.917556 5.852513 7.323447 9.732932 8.721179 7.065370 6.464036 3.459116 9.508655 8.258393 5.105598 4.767714 11.190504 2.184411 3.921205 1.093614 3.451288 2.176604 9.123947 6.094767 7.117530 10.432379 8.340913 4.488028 11.827082 11.382747 11.662031 2.485373 5.015684 0.000000 2.922499 4.847045 8.537220 10.963519 9.628876 9.003915 7.163671 3.460386 11.297960 10.402635 6.010867 4.686630 12.153426 3.926390 2.182259 3.451124 1.093574 2.179007 9.526271 8.402107 7.168194 12.371756 10.895743 6.212688 12.969705 11.959339 12.623371 5.019716 2.533285 4.348015 0.000000 C16H13ClO 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 0 243.6235999999999 AuxInfo=1/0/N:13,10,9,6,7,14,15,16,17,11,5,4,3,8,18,12,1,2/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1/rA:31ClO1C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;;s4;s6s9;s7;s2s8s11;s4;s8;s8;s14;s15;s1s16s17;s5;s6;s7;s9;s10;s11;s13;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3179528 0.1082011 0.1000555 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= 9591 NPrTT= 48621 LenC2= 7833 LenP2D= 25225. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 7.50D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1151.46228180091 -1150.72953037504 0.732751425873 -1151.44730030906 -0.717769934020 -1151.73093061126 -0.283630302201 -1151.73963880031 -0.008708189050 -1151.76784677512 -0.028207974811 -1151.76878756869 -0.000940793572 -1151.76893744919 -0.000149880494 -1151.76899434325 -0.000056894064 -1151.76902290788 -0.000028564628 -1151.76904233875 -0.000019430873 -1151.76908336567 -0.000041026919 -1151.76907713366 0.000006232016 -1151.76908405369 -0.000006920038 -1151.76908417019 -0.000000116498 -1151.76908426401 -0.000000093815 -1151.76908427333 -0.000000009326 -1151.76908427365 -0.000000000318 -1151.76908427370 -0.000000000053 -1151.76908427372 -0.000000000013 -1151.76908427 20 1.146891297886e+03 -5.046947615916e+03 1.575353522889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 939524096 MDV= 674738662 LenX= 674738662 LenY= 674692425 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= 23005 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523568 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604969. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.03D-14 1.04D-09 XBig12= 1.19D+03 2.47D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.03D-14 1.04D-09 XBig12= 1.78D+02 2.73D+00. 93 vectors produced by pass 2 Test12= 1.03D-14 1.04D-09 XBig12= 8.72D-01 1.57D-01. 93 vectors produced by pass 3 Test12= 1.03D-14 1.04D-09 XBig12= 7.75D-04 4.45D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.04D-09 XBig12= 1.73D-07 3.42D-05. 16 vectors produced by pass 5 Test12= 1.03D-14 1.04D-09 XBig12= 1.04D-11 3.03D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.04D-09 XBig12= 2.27D-15 6.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 407.875 -4.645 186.233 0.183 0.222 74.533 696.183 -15.343 427.672 -0.084 0.404 110.741 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1770.900S 2018-02-24T00:47:20.000+01:00 -100.71138 -18.74565 -9.98758 -9.98055 -9.93341 -9.93200 -9.93136 -9.93117 -9.92975 -9.92972 -9.92751 -9.92345 -9.92034 -9.91949 -9.91869 -9.91720 -9.91537 -9.90196 -9.19040 -7.01611 -7.00257 -7.00199 -0.93908 -0.82000 -0.79617 -0.77240 -0.73977 -0.70784 -0.70104 -0.69468 -0.67641 -0.63105 -0.60331 -0.57375 -0.56160 -0.55295 -0.52464 -0.48971 -0.47572 -0.46246 -0.43955 -0.43029 -0.42477 -0.41478 -0.40273 -0.39757 -0.38387 -0.38112 -0.37668 -0.37317 -0.37136 -0.35097 -0.34854 -0.33838 -0.33755 -0.33435 -0.31982 -0.31457 -0.30662 -0.29369 -0.27612 -0.27372 -0.24955 -0.23380 -0.23030 -0.21428 -0.20405 -0.11858 -0.06940 -0.05768 -0.04800 -0.02105 -0.01800 0.02792 0.06922 0.08200 0.08981 0.09181 0.10274 0.10384 0.11935 0.12751 0.13662 0.13937 0.14465 0.14927 0.15473 0.16009 0.16524 0.17248 0.18021 0.19193 0.20183 0.21017 0.21550 0.23605 0.23883 0.24576 0.24808 0.24992 0.26703 0.26878 0.27315 0.28229 0.28833 0.29064 0.29543 0.30755 0.31489 0.32305 0.32745 0.33081 0.33428 0.33842 0.34926 0.35362 0.35900 0.36273 0.36816 0.36965 0.37702 0.38570 0.39033 0.39378 0.39576 0.40097 0.40326 0.40534 0.41474 0.41647 0.42770 0.43598 0.46171 0.46977 0.48116 0.48943 0.49134 0.49869 0.50852 0.51646 0.52050 0.53307 0.55173 0.58069 0.59750 0.61114 0.62057 0.62475 0.62947 0.66048 0.67135 0.68014 0.68665 0.71092 0.72901 0.74025 0.75620 0.77420 0.77765 0.82139 0.84003 0.87209 0.88059 0.90244 0.91126 0.93052 0.94170 0.95255 0.96154 0.98039 1.00277 1.02689 1.04088 1.04951 1.05396 1.06966 1.09018 1.10840 1.11293 1.13891 1.16291 1.19243 1.21839 1.23507 1.26952 1.29427 1.31457 1.38547 1.43085 1.44667 1.51211 1.67421 5.86650 5.89883 5.90156 8.80292 22.24623 22.38068 22.47049 22.50333 22.53732 22.55162 22.56087 22.60811 22.61800 22.64628 22.68396 22.68682 22.70374 22.75823 22.76839 22.78174 41.55320 217.70510 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 Cl O C C 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 -0.047012 -0.250168 0.485871 0.424946 -0.555651 -0.390466 -0.266963 0.306747 -0.368681 -0.227588 -0.313885 0.099871 -0.806538 -0.327161 -0.340244 -0.229380 -0.222974 -0.103543 0.240647 0.227818 0.269243 0.235975 0.228537 0.206512 0.228149 0.229355 0.238585 0.224265 0.286839 0.257087 0.259805 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O C C C C C C C C C C C C C C C C -0.047012 -0.250168 0.485871 0.424946 -0.315004 -0.162648 0.002280 0.306747 -0.132706 0.000950 -0.107373 0.099871 -0.110449 -0.102896 -0.053405 0.027708 0.036831 -0.103543 0.00000 1.44326425e+00 -1.01977812e+00 2.24080476e-02 4.07874503e+02 -4.64527524e+00 1.86233164e+02 1.83354212e-01 2.21927410e-01 7.45334621e+01 -32.6970 -1.5240 -0.0026 -0.0020 -0.0016 3.5071 3.8375 14.1100 22.4187 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.2059 13.2775 22.3831 43.6925 75.1925 89.6829 131.8431 140.7526 186.0995 205.6894 245.0120 267.9270 280.9653 309.7514 319.1202 390.9648 406.1394 435.4177 473.0703 496.4443 510.9691 517.1131 540.6537 585.3964 623.0892 666.2638 693.6118 698.6235 739.0202 742.3367 800.2659 824.5429 848.7432 850.9228 880.7814 897.8284 923.3046 924.8718 954.5830 986.6089 987.6744 994.7537 997.8893 998.0288 1016.0041 1033.2379 1050.6689 1072.5038 1100.3579 1110.5168 1181.3198 1184.3311 1188.5898 1222.1682 1250.0157 1286.1735 1309.3829 1323.7449 1334.3841 1371.3303 1385.8301 1396.3900 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