Gaussian 09 GINC-KIMIK2033 CBGUSER 000292142 EM64L-G09RevD.01 10-Apr-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 241.58629999999988 0 1 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8991.inp" -scrdir="/scratch/" chk=000292142.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 000292142 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 16 16 14 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 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 0 0 0 2 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 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 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 13 6 24 8 28 9 7 9 23 7 8 18 19 20 21 22 11 12 13 14 12 25 26 15 16 27 17 29 17 30 31 1.723 1.4401 0.9835 1.4324 0.9781 1.2257 1.4762 1.3989 1.0158 1.5419 1.5388 1.115 1.1179 1.1158 1.1076 1.1072 1.4862 1.4704 1.4048 1.4053 1.3401 1.0889 1.1025 1.396 1.3971 1.0905 1.3979 1.0904 1.3994 1.0898 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 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 6 8 7 7 9 2 2 2 7 7 8 5 5 5 6 6 19 3 3 3 6 6 21 4 4 5 12 12 13 9 9 12 10 10 11 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 24 28 9 23 23 7 8 18 8 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 11 11 13 14 14 12 25 25 11 26 26 10 15 15 16 27 27 17 29 29 17 30 30 16 31 31 109.6752 110.5714 120.13 115.4461 122.2901 104.5036 110.3081 107.4567 113.4282 110.3372 110.4941 113.0134 109.4198 108.2083 109.533 108.8355 107.6828 109.1959 103.3092 111.0543 111.5552 112.3882 108.9801 120.1819 124.395 115.401 120.5393 121.3345 118.1189 119.9843 117.5598 122.4501 123.4297 115.7539 120.8164 119.2485 118.7467 122.0022 120.4581 119.5284 120.011 118.9148 120.3905 120.6946 120.354 119.779 119.867 120.1508 119.7729 120.0764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 28 28 28 9 9 9 23 23 23 7 7 23 23 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 4 4 5 5 13 13 14 14 12 12 14 14 12 12 13 13 9 9 25 25 1 1 10 10 10 10 27 27 13 13 29 29 14 14 30 30 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 6 6 6 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 7 8 18 6 21 22 6 19 20 6 19 20 4 11 4 11 5 19 20 5 19 20 5 19 20 3 21 22 3 21 22 3 21 22 12 25 12 25 11 26 11 26 1 15 1 15 16 27 16 27 10 26 10 26 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 -172.2171 -49.9654 70.5464 80.8148 -160.361 -43.6693 91.8492 -30.4891 -147.555 -71.9257 165.736 48.6701 3.7808 -177.8558 166.4155 -15.2211 66.6634 -171.0616 -53.5745 -53.5218 68.7532 -173.7596 -178.1011 -55.8261 61.6611 81.4856 -32.0688 -154.8154 -161.6813 84.7644 -37.9823 -37.1868 -150.7412 86.5121 7.6154 -173.2336 -170.6701 8.4809 -134.4339 45.5153 46.5699 -133.4809 1.3494 -179.2573 -179.6227 -0.2294 178.93 -0.4935 -0.0897 -179.5132 -179.4009 0.6524 1.491 -178.4557 179.7686 -0.3085 0.3723 -179.7047 0.2599 -179.7399 179.6807 -0.3191 -0.1955 179.7826 179.8817 -0.1401 -0.1149 179.907 179.8849 -0.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 161 186 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= 9045 NPrTT= 45548 LenC2= 7607 LenP2D= 24351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.39D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00167 0.00321 0.00451 0.00834 0.01027 0.01225 0.01533 0.01718 0.01749 0.01956 0.02002 0.02044 0.02058 0.02083 0.02101 0.02106 0.02115 0.02120 0.02129 0.02791 0.04262 0.04517 0.04870 0.05224 0.05367 0.05722 0.06142 0.07620 0.09325 0.11577 0.12565 0.13830 0.14454 0.15539 0.15874 0.15997 0.16001 0.16004 0.16067 0.16125 0.16716 0.17922 0.19364 0.20992 0.21544 0.21950 0.22042 0.22440 0.22770 0.22988 0.23569 0.24373 0.25004 0.25935 0.26431 0.28517 0.30079 0.31505 0.31898 0.31995 0.32138 0.32907 0.32960 0.33489 0.34106 0.34775 0.34792 0.34817 0.34846 0.34972 0.35234 0.36110 0.39977 0.41391 0.41998 0.42245 0.44882 0.45123 0.45641 0.45963 0.46253 0.47539 0.50576 0.52013 0.57451 0.86963 RFO step: Lambda=-4.96846908D-09. 1 2 0.00053087 0.00000012 0.00000007 0.00000002 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 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 3.45736 2.78388 1.88339 2.80193 1.87198 2.40889 2.76442 2.62724 1.93244 2.90725 2.91072 2.10462 2.08726 2.09198 2.08114 2.09267 2.82004 2.77731 2.69277 2.70052 2.58112 2.07567 2.07463 2.66027 2.65638 2.06918 2.66757 2.06660 2.67583 2.06915 2.06898 1.85209 1.91135 2.13967 2.02607 2.11615 1.85988 1.90210 1.91147 1.98505 1.89452 1.90949 1.94103 1.87610 1.92321 1.94460 1.88912 1.88936 1.90420 1.82643 1.94875 1.92868 1.94386 1.90863 2.13050 2.15667 1.99601 2.12229 2.13679 2.02410 2.10023 2.05094 2.13200 2.21361 2.04689 2.02268 2.10258 2.03504 2.14557 2.13108 2.07211 2.07999 2.08226 2.09156 2.10936 2.09471 2.09279 2.09568 2.08864 2.08897 2.10557 -2.77736 -0.62852 1.45980 1.39836 -2.82057 -0.75781 2.20067 0.06771 -1.98761 -0.88682 -3.01977 1.20808 -0.00157 3.13881 3.08318 -0.05962 0.94562 3.03839 -1.16937 -1.15049 0.94228 3.01770 3.00285 -1.18756 0.88786 0.85612 -1.14286 3.01519 2.92823 0.92925 -1.19588 -1.23342 3.05078 0.92565 0.00588 -3.14106 -3.13448 0.00176 3.13069 -0.01296 -0.01396 3.12557 -0.00334 3.13833 3.14113 -0.00039 -3.13872 0.00103 -0.00002 3.13972 3.13448 -0.00508 -0.00151 -3.14107 -3.14109 0.00095 0.00044 -3.14072 0.00039 3.14094 -3.13935 0.00120 -0.00005 -3.14123 3.14109 -0.00008 -0.00035 3.14082 -3.14089 0.00028 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00001 -0.00003 0.00003 0.00000 -0.00004 0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00005 -0.00006 0.00001 0.00002 0.00003 -0.00005 -0.00008 0.00005 0.00003 -0.00003 0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00011 -0.00013 -0.00013 0.00012 0.00012 0.00011 -0.00032 -0.00027 -0.00028 0.00010 0.00016 0.00014 0.00014 0.00018 -0.00030 -0.00027 -0.00014 -0.00015 -0.00014 -0.00012 -0.00013 -0.00013 -0.00013 -0.00015 -0.00014 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00000 0.00007 -0.00004 0.00003 -0.00046 -0.00038 -0.00049 -0.00040 -0.00006 -0.00002 -0.00004 0.00001 0.00000 -0.00006 -0.00002 -0.00009 0.00002 -0.00006 -0.00005 -0.00014 0.00005 0.00005 0.00001 0.00001 0.00002 -0.00001 0.00009 0.00006 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 3.45737 2.78391 1.88339 2.80192 1.87198 2.40893 2.76443 2.62720 1.93245 2.90726 2.91073 2.10461 2.08726 2.09197 2.08114 2.09267 2.82002 2.77732 2.69276 2.70052 2.58112 2.07567 2.07463 2.66025 2.65639 2.06918 2.66758 2.06660 2.67582 2.06915 2.06898 1.85209 1.91134 2.13967 2.02604 2.11616 1.85989 1.90209 1.91146 1.98503 1.89454 1.90950 1.94100 1.87613 1.92320 1.94456 1.88916 1.88936 1.90419 1.82643 1.94875 1.92869 1.94387 1.90862 2.13049 2.15665 1.99605 2.12234 2.13674 2.02411 2.10025 2.05097 2.13196 2.21353 2.04694 2.02271 2.10255 2.03505 2.14559 2.13106 2.07210 2.08002 2.08224 2.09158 2.10936 2.09472 2.09279 2.09568 2.08865 2.08896 2.10557 -2.77747 -0.62865 1.45967 1.39848 -2.82046 -0.75771 2.20035 0.06745 -1.98790 -0.88672 -3.01962 1.20822 -0.00143 3.13899 3.08288 -0.05988 0.94549 3.03824 -1.16951 -1.15061 0.94214 3.01758 3.00272 -1.18771 0.88772 0.85614 -1.14284 3.01521 2.92824 0.92926 -1.19588 -1.23340 3.05081 0.92568 0.00588 -3.14099 -3.13452 0.00180 3.13023 -0.01334 -0.01445 3.12517 -0.00340 3.13831 3.14109 -0.00038 -3.13872 0.00097 -0.00005 3.13963 3.13450 -0.00515 -0.00157 -3.14121 -3.14104 0.00099 0.00044 -3.14071 0.00041 3.14093 -3.13926 0.00126 -0.00006 -3.14123 3.14109 -0.00008 -0.00035 3.14081 -3.14087 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.002016 0.000531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.275056e-09 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 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 11 12 13 14 14 15 15 16 16 17 13 6 24 8 28 9 7 9 23 7 8 18 19 20 21 22 11 12 13 14 12 25 26 15 16 27 17 29 17 30 31 1.8296 1.4732 0.9966 1.4827 0.9906 1.2747 1.4629 1.3903 1.0226 1.5385 1.5403 1.1137 1.1045 1.107 1.1013 1.1074 1.4923 1.4697 1.425 1.4291 1.3659 1.0984 1.0978 1.4078 1.4057 1.095 1.4116 1.0936 1.416 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 7 7 9 2 2 2 7 7 8 5 5 5 6 6 19 3 3 3 6 6 21 4 4 5 12 12 13 9 9 12 10 10 11 1 1 10 10 10 16 13 13 17 14 14 17 15 15 16 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 24 28 9 23 23 7 8 18 8 18 18 6 19 20 19 20 20 6 21 22 21 22 22 5 11 11 13 14 14 12 25 25 11 26 26 10 15 15 16 27 27 17 29 29 17 30 30 16 31 31 106.1167 109.512 122.594 116.0853 121.2464 106.5635 108.9824 109.5191 113.735 108.548 109.4059 111.2126 107.4928 110.1916 111.4174 108.2384 108.2522 109.1028 104.6466 111.6554 110.5053 111.3748 109.3565 122.0689 123.5684 114.3627 121.5981 122.4292 115.9725 120.3341 117.5103 122.1548 126.8304 117.2783 115.8912 120.4688 116.599 122.9321 122.102 118.7231 119.1749 119.305 119.8374 120.8576 120.0183 119.9082 120.0735 119.6701 119.6894 120.6404 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 28 28 28 9 9 9 23 23 23 7 7 23 23 2 2 2 8 8 8 18 18 18 2 2 2 7 7 7 18 18 18 4 4 5 5 13 13 14 14 12 12 14 14 12 12 13 13 9 9 25 25 1 1 10 10 10 10 27 27 13 13 29 29 14 14 30 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 6 6 6 8 8 8 7 7 7 7 7 7 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 7 8 18 6 21 22 6 19 20 6 19 20 4 11 4 11 5 19 20 5 19 20 5 19 20 3 21 22 3 21 22 3 21 22 12 25 12 25 11 26 11 26 1 15 1 15 16 27 16 27 10 26 10 26 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 -159.1312 -36.0115 83.6404 80.12 -161.607 -43.4194 126.089 3.8797 -113.8819 -50.811 -173.0204 69.218 -0.0899 179.8408 176.6534 -3.4159 54.1802 174.087 -66.9998 -65.9184 53.9884 172.9016 172.0508 -68.0423 50.8709 49.0521 -65.481 172.7578 167.7752 53.242 -68.5191 -70.67 174.7968 53.0357 0.3369 -179.9696 -179.5926 0.1009 179.3754 -0.7425 -0.7999 179.0822 -0.1911 179.8129 179.9735 -0.0225 -179.8353 0.0589 -0.0014 179.8928 179.5922 -0.2913 -0.0866 -179.9702 -179.9711 0.0542 0.025 -179.9497 0.0223 179.9624 -179.8715 0.0686 -0.003 -179.9791 179.9714 -0.0047 -0.0199 179.956 -179.9599 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 241.58629999999988 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.935053 0.000000 9.265319 3.067737 0.000000 5.026383 4.508813 4.469925 0.000000 6.138092 2.904853 4.400138 2.276696 0.000000 8.318288 1.440077 2.422644 3.511446 2.517275 0.000000 7.263493 2.358732 3.787473 2.765745 1.476242 1.541939 0.000000 7.974464 2.445388 1.432419 3.163399 3.002739 1.538799 2.575320 0.000000 4.975858 4.006064 4.669357 1.225726 1.398883 3.365137 2.491860 3.252480 0.000000 2.703225 7.332539 7.773593 4.324736 4.910899 7.019559 6.272589 6.532146 3.832873 0.000000 4.114730 4.958553 5.741034 2.401897 2.439071 4.617126 3.817338 4.378344 1.486154 2.475712 0.000000 3.003363 6.190059 6.544367 2.855831 3.665249 5.711080 4.931964 5.253109 2.448501 1.470421 1.340096 0.000000 1.722957 8.577782 8.999922 5.205844 5.981871 8.182115 7.297522 7.739722 4.868507 1.404837 3.626396 2.496996 0.000000 3.998093 7.440109 7.952717 5.170902 5.396314 7.357606 6.809503 6.808350 4.510023 1.405304 3.080016 2.507229 2.410261 0.000000 2.689059 9.728739 10.198523 6.572221 7.221896 9.437109 8.587665 8.970939 6.173232 2.449714 4.839738 3.790304 1.396020 2.807537 0.000000 4.498741 8.733362 9.277298 6.538559 6.738135 8.724370 8.171593 8.171396 5.887297 2.432535 4.434870 3.786314 2.775825 1.397095 2.424378 0.000000 3.986170 9.791457 10.315608 7.139793 7.543179 9.671768 8.968882 9.154387 6.598001 2.816626 5.160136 4.286857 2.406299 2.426121 1.397935 1.399373 0.000000 9.173286 2.068949 2.535831 4.254380 3.473053 1.115046 2.194537 2.193785 4.304094 8.042168 5.641709 6.688799 9.159325 8.438802 10.445829 9.813619 10.734187 0.000000 7.019619 3.337336 4.046277 2.421312 2.127555 2.186329 1.117930 2.900678 2.622998 6.402985 4.076613 4.977719 7.295717 7.130369 8.647495 8.504490 9.180446 2.504124 0.000000 7.865234 2.535932 4.585088 3.738901 2.110388 2.175673 1.115810 3.520450 3.337350 6.959125 4.513493 5.690986 7.932434 7.477712 9.188135 8.794322 9.569022 2.530401 1.803493 0.000000 7.715377 2.551054 2.002265 3.335398 2.985055 2.201599 3.056857 1.107598 3.137930 5.955867 3.935998 4.823537 7.251497 6.039151 8.394863 7.361182 8.435273 3.080083 3.589366 3.973285 0.000000 7.295096 3.380492 2.101741 2.421467 3.057145 2.211722 2.718428 1.107219 2.894599 6.124774 4.102294 4.770217 7.226603 6.585604 8.509586 7.963884 8.827475 2.745117 2.639225 3.790674 1.802894 0.000000 6.516125 2.758999 4.784074 3.189225 1.015829 2.894073 2.121285 3.473114 2.122975 5.010318 2.639375 3.972718 6.145382 5.273522 7.274136 6.546312 7.441638 3.893949 3.007676 2.407175 3.218445 3.772357 0.000000 9.618178 0.983481 2.728347 5.140858 3.750282 1.998687 3.237231 2.556404 4.708372 7.871510 5.595401 6.774721 9.170237 7.863179 10.285501 9.129342 10.260281 2.401431 4.124311 3.485114 2.564078 3.631116 3.584326 0.000000 4.703381 4.854111 6.088502 3.330031 2.612248 4.831735 4.084325 4.755797 2.211750 2.751899 1.088903 2.132491 3.949901 2.946532 4.970268 4.205091 5.067235 5.905722 4.585329 4.604372 4.170118 4.716346 2.375377 5.479516 0.000000 2.791551 6.562568 6.518899 2.571987 4.039167 5.854550 5.086348 5.284646 2.669427 2.187763 2.127205 1.102463 2.803448 3.354223 4.154068 4.536243 4.856798 6.730631 4.897322 5.929132 5.023390 4.594738 4.571242 7.137033 3.110627 0.000000 4.864544 6.664377 7.190454 4.964572 4.948783 6.699934 6.329743 6.115201 4.212018 2.162099 2.891882 2.724808 3.401779 1.090505 3.898020 2.159889 3.413396 7.798833 6.773317 7.013633 5.248718 6.031867 4.730444 7.004751 2.598168 3.632342 0.000000 9.578679 3.676405 0.978090 4.680918 4.864859 2.780892 4.046653 1.998265 5.085862 8.316262 6.281947 7.016958 9.470399 8.618456 10.717263 9.963514 10.932888 2.552166 4.070183 4.817663 2.825730 2.294143 5.381341 3.424397 6.737188 6.857771 7.925342 0.000000 2.834208 10.680149 11.135705 7.331209 8.078580 10.332861 9.408489 9.894153 7.012948 3.434057 5.747252 4.659328 2.162881 3.897923 1.090415 3.416796 2.167822 11.312069 9.391606 9.980962 9.373532 9.372951 8.175175 11.270715 5.927037 4.876886 4.988415 11.608969 0.000000 5.588539 9.031386 9.605999 7.288099 7.308353 9.162136 8.736012 8.584199 6.571665 3.417608 5.142965 4.661856 3.865625 2.156832 3.410439 1.089804 2.159820 10.267080 9.168188 9.340374 7.683465 8.487413 7.006355 9.342674 4.767420 5.457275 2.483792 10.356102 4.316370 0.000000 4.846607 10.788857 11.332955 8.229449 8.592799 10.719808 10.029666 10.195971 7.677858 3.906637 6.230013 5.376860 3.396280 3.413024 2.157696 2.162230 1.090016 11.790823 10.260934 10.607101 9.444297 9.889720 8.446276 11.236548 6.077190 5.926854 4.311963 11.968808 2.495827 2.488349 0.000000 0.8848993 0.1486668 0.1384335 -9.99847 -9.96570 -9.95460 -9.93921 -9.93499 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 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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 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 0.74381 1.22404 0.97450 1.00948 1.08928 0.92302 1.80282 1.79516 1.79100 0.22678 0.22775 0.22793 0.93024 0.82890 0.77780 0.92097 0.79678 0.69996 1.13229 0.85955 0.94027 0.90673 1.30187 1.05946 1.10070 0.49726 0.34190 0.31967 1.13228 0.85956 0.94198 0.89182 1.09177 1.19464 1.17836 0.31009 0.39774 0.44343 1.13241 0.85928 0.96642 0.84155 1.27967 1.08509 1.05528 0.42380 0.22945 0.38621 1.15919 0.83109 0.82500 0.72849 0.95947 0.98224 1.15899 0.14320 0.12903 0.46994 1.17448 0.81409 0.75243 0.51268 0.92964 0.73410 0.87983 0.18662 -0.00209 0.03860 1.17430 0.81424 0.72892 0.64740 0.76769 0.96741 0.90115 0.05711 0.24573 0.12753 1.17437 0.81420 0.74446 0.62065 0.81488 0.95496 0.83597 0.06725 0.26388 0.12117 1.17448 0.81409 0.79296 0.20493 0.90814 0.85467 0.75511 0.07226 0.02195 0.14677 1.17431 0.81387 0.75638 0.37517 0.91445 0.83974 0.87073 -0.18522 0.03048 -0.08061 1.17437 0.81399 0.75584 0.52464 0.90264 0.93966 0.78857 0.07699 0.13483 0.25609 1.17440 0.81393 0.75856 0.53393 0.90888 0.96323 0.73391 -0.00334 0.12074 0.21502 1.17435 0.81382 0.74677 0.68356 0.96159 0.82288 0.81711 0.11490 0.15304 0.07626 1.17437 0.81399 0.75500 0.53649 0.94180 0.81533 0.86599 0.13425 0.19024 0.14884 1.17436 0.81405 0.75362 0.50404 0.91723 0.83551 0.87740 0.05349 0.16562 0.13289 1.17438 0.81413 0.75486 0.51016 0.91823 0.83094 0.87547 -0.02542 0.21098 0.17852 1.17439 0.81414 0.75716 0.51785 0.94670 0.81815 0.85349 0.13084 0.14067 0.06537 0.51366 0.28797 0.50161 0.25821 0.50785 0.25716 0.51222 0.26045 0.51085 0.23712 0.49586 0.19745 0.48712 0.15358 0.51757 0.24211 0.50395 0.21275 0.51723 0.22675 0.49366 0.16354 0.51371 0.22942 0.51780 0.24638 0.51740 0.24419 0.4331 -1.9909 -0.9532 2.2494 -82.8567 -109.0812 -111.4709 -6.5623 -6.3861 1.2501 18.2796 -7.9449 -10.3346 -6.5623 -6.3861 1.2501 -48.4945 -96.4087 4.7941 -23.7688 3.5316 -2.7447 0.0929 -47.0875 -14.3044 9.6856 -6735.9869 -846.1093 -1043.6284 -660.7436 -380.1799 -431.1358 -191.0955 -449.4437 -146.5210 -1458.4325 -1564.3163 -278.0178 -11.3822 -72.0228 -119.7507 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 0 241.58629999999988 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.220172 0.000000 9.633078 2.760242 0.000000 4.984771 4.889778 5.550110 0.000000 6.604044 2.790790 4.309023 2.332312 0.000000 8.725124 1.473167 2.462877 4.039612 2.476983 0.000000 7.680063 2.414384 3.846814 2.859156 1.462869 1.538450 0.000000 8.431832 2.453342 1.482717 4.107539 3.082634 1.540289 2.578163 0.000000 5.243847 4.113325 5.152102 1.274729 1.390275 3.615564 2.502795 3.823608 0.000000 2.832254 7.334870 8.174091 4.356416 4.959228 7.245596 6.327330 7.128335 3.882816 0.000000 4.487333 4.906571 5.993812 2.440399 2.423118 4.756477 3.810997 4.848424 1.492299 2.536192 0.000000 3.139602 6.231358 7.062710 2.889326 3.684175 5.965704 4.971572 5.893475 2.480203 1.469690 1.365872 0.000000 1.829554 8.662268 9.320899 5.195715 6.201737 8.457500 7.496259 8.244217 4.998205 1.424955 3.812294 2.526869 0.000000 4.130426 7.371970 8.399942 5.310120 5.329135 7.564710 6.780453 7.520903 4.546230 1.429055 3.056929 2.540620 2.419976 0.000000 2.763226 9.792525 10.467993 6.587273 7.442118 9.703553 8.788391 9.474936 6.310333 2.488644 5.020916 3.832062 1.407752 2.818002 0.000000 4.629951 8.655518 9.644260 6.673677 6.719483 8.923595 8.175421 8.841758 5.949463 2.480577 4.461745 3.833746 2.801580 1.405696 2.444703 0.000000 4.090588 9.789854 10.614878 7.226893 7.665265 9.911971 9.088600 9.742862 6.713013 2.873564 5.283071 4.343190 2.433053 2.443883 1.411619 1.415990 0.000000 9.619061 2.122962 2.798369 4.768852 3.419520 1.113717 2.167315 2.180091 4.526833 8.272530 5.767406 6.949553 9.455567 8.633885 10.730191 10.001976 10.977389 0.000000 7.352473 3.393734 4.224420 2.370008 2.081185 2.197229 1.104529 2.811254 2.547630 6.409716 4.022496 4.969408 7.433714 7.077728 8.789748 8.483223 9.256350 2.575283 0.000000 8.297352 2.692885 4.617279 3.554088 2.117412 2.158331 1.107030 3.508615 3.188286 6.889909 4.400755 5.576015 8.077064 7.272694 9.344401 8.646954 9.598204 2.415188 1.792047 0.000000 7.585332 2.756303 2.058415 3.682315 2.735271 2.184891 2.790565 1.101292 3.248282 6.184435 4.040555 5.032134 7.298731 6.548070 8.487873 7.840244 8.727914 3.098020 3.059450 3.825817 0.000000 8.398112 3.424257 2.153277 4.029191 3.608836 2.200491 2.924520 1.107392 4.093720 7.458296 5.261257 6.151057 8.449705 8.031677 9.735671 9.367113 10.150068 2.493677 2.726615 3.863690 1.802109 0.000000 7.029928 2.449077 4.325623 3.250218 1.022603 2.707885 2.121616 3.367413 2.110334 5.018714 2.583111 3.945642 6.366623 5.107424 7.495008 6.442991 7.527850 3.705433 2.985280 2.551698 2.944862 4.131474 0.000000 9.727868 0.996645 2.165748 5.549645 3.563561 1.994659 3.243290 2.418346 4.788138 7.817045 5.489226 6.777010 9.135069 7.795509 10.224541 9.030702 10.178077 2.509711 4.112292 3.638966 2.747373 3.455552 3.180709 0.000000 5.260398 4.627458 5.963163 3.385404 2.589709 4.813911 4.052140 5.002933 2.224341 2.842157 1.098397 2.160786 4.252026 2.813085 5.264441 4.169532 5.230533 5.867420 4.527355 4.546029 4.176682 5.617763 2.297779 5.162954 0.000000 2.628280 6.642155 7.267640 2.498521 3.984708 6.136240 5.063231 5.995472 2.616239 2.200962 2.092952 1.097849 2.729889 3.501970 4.135713 4.680324 4.937265 7.035176 4.818518 5.699599 5.214850 6.054474 4.485008 7.209324 3.095350 0.000000 5.007523 6.526610 7.734820 5.167821 4.722499 6.877417 6.184388 6.934812 4.196808 2.178329 2.744606 2.757679 3.417038 1.094963 3.912912 2.162304 3.431138 7.950984 6.631638 6.628218 5.996315 7.563099 4.331392 6.939508 2.133333 3.841049 0.000000 10.385802 3.267481 0.990610 6.116860 4.975028 2.809883 4.257686 2.039835 5.848479 9.050048 6.816550 7.880380 10.173955 9.330559 11.356059 10.595181 11.548908 2.747936 4.529699 4.922182 2.876098 2.339540 5.073563 2.698516 6.840453 8.007960 8.673513 0.000000 2.854995 10.776518 11.349093 7.305429 8.365193 10.609538 9.666368 10.331147 7.167524 3.468914 5.961495 4.696670 2.170177 3.911482 1.093599 3.442747 2.184541 11.615759 9.583411 10.234441 9.352261 10.515047 8.485494 11.209385 6.293147 4.809153 5.006424 12.217589 0.000000 5.724831 8.889740 9.978239 7.456230 7.207647 9.324878 8.669740 9.291528 6.608065 3.466156 5.120885 4.709485 3.896512 2.170202 3.438106 1.094946 2.181242 10.408542 9.091965 9.091398 8.297765 9.914454 6.788080 9.217664 4.618143 5.638066 2.485427 10.946348 4.351930 0.000000 4.935874 10.782204 11.599021 8.320932 8.725928 10.957133 10.158294 10.775208 7.800357 3.968408 6.360176 5.438008 3.425193 3.439387 2.173100 2.187227 1.094856 12.030117 10.345459 10.654258 9.746842 11.200320 8.546544 11.143779 6.250951 6.012598 4.338317 12.545053 2.514843 2.522679 0.000000 0.8151724 0.1395537 0.1290509 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= 199 199 199 199 199 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 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= 9045 NPrTT= 45548 LenC2= 7492 LenP2D= 23904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.62D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 195 195 195 195 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.74673481217 -1204.72056483356 0.026169978615 -1204.97811972701 -0.257554893455 -1204.97942089195 -0.001301164942 -1205.08602384928 -0.106602957325 -1205.09647581614 -0.010451966858 -1205.09711070942 -0.000634893281 -1205.09745634169 -0.000345632277 -1205.09747077453 -0.000014432834 -1205.09742087192 0.000049902605 -1205.09742025018 0.000000621741 -1205.09742126829 -0.000001018104 -1205.09742137174 -0.000000103455 -1205.09742140727 -0.000000035522 -1205.09742141123 -0.000000003967 -1205.09742141137 -0.000000000140 -1205.09742141136 0.000000000015 -1205.09742141138 -0.000000000020 -1205.09742141 18 1.201031698211e+03 -5.298603609874e+03 1.660170611898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70389622e-01 -7.83294962e-01 -3.75014009e-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 8 8 7 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 1 -0.009103962 0.028843217 0.036816634 0.002026926 -0.023003639 -0.003550781 -0.015301010 -0.001204056 -0.025642052 -0.013378466 0.066478862 0.004193434 -0.008225694 0.004339965 -0.001228939 0.007514333 0.004368679 0.009109360 -0.003952546 0.003704656 0.010771052 0.009606874 0.005362113 0.007825176 0.007321029 -0.058849481 0.000530829 -0.009772614 0.001053430 0.000881088 -0.020021107 -0.008069738 -0.000701733 0.018026538 0.014654356 -0.002545641 0.009972995 -0.014557057 -0.022526893 -0.002189484 -0.006388685 -0.004513479 0.006727278 0.002403253 0.003049760 0.001676346 -0.008121717 -0.009044654 0.010542133 -0.002474111 -0.002339878 0.003420211 0.007799853 0.002482416 0.004273821 -0.007581936 -0.005097128 0.001560377 0.003813592 -0.005253876 0.001400439 -0.000798490 0.007959630 0.001285663 -0.002231304 0.002630070 0.004652555 -0.004247226 -0.000478116 -0.003306649 -0.000208965 -0.005516117 0.003724290 -0.005364445 0.000379580 -0.005037185 -0.004243633 0.002380649 -0.002922493 0.000089411 -0.001642280 -0.006212873 0.005757281 0.002617473 0.001312403 0.001178835 0.001900150 0.000923069 -0.002050178 -0.002949968 0.003456800 -0.000452842 -0.000495765 0.066478862 0.012845426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1205.11985780135 -1205.11987531232 -0.000017510973 -1205.11987514622 0.000000166104 -1205.11987544663 -0.000000300414 -1205.11987544415 0.000000002483 -1205.11987545698 -0.000000012832 -1205.11987545704 -0.000000000064 -1205.11987545707 -0.000000000030 -1205.11987545705 0.000000000022 -1205.11987546 9 1.200223684663e+03 -5.240939234194e+03 1.631749759627e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 -100.706457 -18.786286 -18.764388 -18.724528 -14.024790 -9.998335 -9.975699 -9.965022 -9.958795 -9.941773 -9.938107 -9.927807 -9.927463 -9.926552 -9.923707 -9.921732 -9.918293 -9.185484 -7.011188 -6.997583 -6.997150 -0.956470 -0.937915 -0.926348 -0.840598 -0.819006 -0.766770 -0.738912 -0.710032 -0.684911 -0.675215 -0.639299 -0.594666 -0.565699 -0.550423 -0.538199 -0.516604 -0.477054 -0.474610 -0.464367 -0.455716 -0.441429 -0.428475 -0.424951 -0.413641 -0.391744 -0.390748 -0.380684 -0.371112 -0.364770 -0.358398 -0.347520 -0.344287 -0.333640 -0.329322 -0.315753 -0.301094 -0.295589 -0.293477 -0.279500 -0.270166 -0.255071 -0.232999 -0.226940 -0.213963 -0.212545 -0.201061 -0.099071 -0.054423 -0.022840 -0.019700 0.009874 0.038267 0.054561 0.074068 0.081880 0.093879 0.098156 0.106981 0.114552 0.120299 0.121732 0.129266 0.134191 0.134599 0.143736 0.162799 0.165753 0.171067 0.180837 0.187824 0.192643 0.203339 0.209798 0.220695 0.233725 0.247294 0.253606 0.255501 0.270589 0.273963 0.288536 0.294177 0.305639 0.312190 0.322079 0.327160 0.331426 0.334719 0.342109 0.349900 0.355181 0.359654 0.362420 0.372321 0.383069 0.383324 0.388420 0.394469 0.401474 0.404790 0.411510 0.423837 0.426426 0.438229 0.442501 0.468465 0.486328 0.492142 0.514564 0.523865 0.526814 0.541567 0.565616 0.593449 0.605933 0.609933 0.624351 0.626615 0.653781 0.669636 0.683934 0.696697 0.707845 0.714783 0.737936 0.760330 0.768310 0.791377 0.798005 0.809653 0.822534 0.837849 0.849991 0.873843 0.887190 0.893323 0.913673 0.930184 0.941093 0.948704 0.956863 0.971090 0.992608 1.015810 1.022898 1.055654 1.057481 1.095997 1.104522 1.131326 1.154280 1.160893 1.165699 1.194727 1.240764 1.251702 1.282697 1.339039 1.412700 1.441989 1.480345 1.601757 1.669959 1.709329 5.876331 5.910078 5.930476 8.837885 22.254719 22.437593 22.448970 22.505932 22.553810 22.568482 22.584596 22.611408 22.645554 22.678982 22.737996 22.767061 31.503117 41.451492 41.496405 41.569101 217.743324 137.016845 29.119258 29.118814 29.117936 22.045343 15.957843 15.955624 15.959770 15.958968 15.954496 15.957358 15.954765 15.955818 15.954412 15.955517 15.953840 15.953981 21.398112 20.479205 20.497461 20.497456 2.426215 2.425917 2.635246 2.146828 1.832060 2.318090 1.586738 1.677777 1.724791 1.968351 1.650073 1.574498 1.550470 1.648667 1.574018 1.478872 1.608471 1.197038 1.313608 1.430668 1.380720 1.424612 1.418895 1.474055 1.477459 1.561030 1.525545 1.554300 1.059308 1.497684 1.454582 1.433728 1.810848 1.605065 1.623891 1.947287 1.764739 2.164639 1.232052 2.377489 2.242069 1.522071 2.197283 1.697303 1.774028 2.359942 1.505112 1.485268 1.705376 2.689289 1.610068 1.875636 1.530233 1.640989 1.475997 1.313531 1.786529 1.512012 1.322546 1.216790 1.377161 1.590758 1.387457 1.547727 1.605522 1.425301 1.331952 1.493765 1.288225 1.701397 1.159889 1.521651 1.554087 1.236201 1.191160 1.399538 1.583579 1.454098 1.468656 1.593537 1.400513 1.652514 1.546097 1.603510 1.431030 1.541335 1.734809 2.166847 1.729092 1.813584 1.726583 1.757422 1.674056 1.670672 2.210591 1.931047 2.223722 1.839452 1.957035 1.945383 2.139030 1.952581 1.650745 2.271842 2.131032 1.608184 2.316550 2.310028 1.757419 2.514025 2.302226 2.238261 2.297164 2.557778 3.022495 2.500276 2.468187 2.494849 2.407569 2.590641 2.686166 2.996967 2.683718 2.285089 2.750093 2.642387 2.578934 2.856729 2.774268 2.816427 2.753587 2.793405 2.851660 2.901335 2.765146 2.809807 2.993791 2.932669 2.787968 2.940673 2.949494 2.848114 2.980116 2.769572 2.916013 3.002077 2.713262 2.711978 2.901447 2.628120 2.689983 2.742559 3.077660 2.938232 3.128913 2.825777 3.010075 2.783254 2.929101 3.208433 3.419065 4.686975 4.905221 5.117991 16.518150 16.580051 16.511935 34.875963 57.410807 57.412777 57.407223 57.405984 57.404612 57.395436 57.394612 57.379234 57.395114 57.398771 57.396078 57.381149 80.073988 105.851678 105.850533 105.844662 561.961213 1.200223684663D+03 PT3277.500S 2018-04-10T09:15:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl O O O N 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 H 0.009773 -0.459711 -0.441667 -0.259161 -0.386638 -0.020368 -0.431489 -0.411792 0.254637 0.490699 -0.367622 -0.219269 -0.364274 -0.376302 -0.228218 -0.242245 -0.218775 0.198371 0.240179 0.234984 0.227328 0.252024 0.306689 0.359308 0.240316 0.283297 0.256017 0.342800 0.256878 0.235821 0.238410 0.00000 -9.99833 -9.97570 -9.96502 -9.95879 -9.94177 -9.93811 -9.92781 -9.92746 -9.92655 -9.92371 -9.92173 -9.91829 -9.18548 -7.01119 -6.99758 -6.99715 -0.95647 -0.93791 -0.92635 -0.84060 -0.81901 -0.76677 -0.73891 -0.71003 -0.68491 -0.67522 -0.63930 -0.59467 -0.56570 -0.55042 -0.53820 -0.51660 -0.47705 -0.47461 -0.46437 -0.45572 -0.44143 -0.42847 -0.42495 -0.41364 -0.39174 -0.39075 -0.38068 -0.37111 -0.36477 -0.35840 -0.34752 -0.34429 -0.33364 -0.32932 -0.31575 -0.30109 -0.29559 -0.29348 -0.27950 -0.27017 -0.25507 -0.23300 -0.22694 -0.21396 -0.21254 -0.20106 -0.09907 -0.05442 -0.02284 -0.01970 0.00987 0.03827 0.05456 0.07407 0.08188 0.09388 0.09816 0.10698 0.11455 0.12030 0.12173 0.12927 0.13419 0.13460 0.14374 0.16280 0.16575 0.17107 0.18084 0.18782 0.19264 0.20334 0.20980 0.22069 0.23373 0.24729 0.25361 0.25550 0.27059 0.27396 0.28854 0.29418 0.30564 0.31219 0.32208 0.32716 0.33143 0.33472 0.34211 0.34990 0.35518 0.35965 0.36242 0.37232 0.38307 0.38332 0.38842 0.39447 0.40147 0.40479 0.41151 0.42384 0.42643 0.43823 0.44250 0.46847 0.48633 0.49214 0.51456 0.52386 0.52681 0.54157 0.56562 0.59345 0.60593 0.60993 0.62435 0.62662 0.65378 0.66964 0.68393 0.69670 0.70784 0.71478 0.73794 0.76033 0.76831 0.79138 0.79800 0.80965 0.82253 0.83785 0.84999 0.87384 0.88719 0.89332 0.91367 0.93018 0.94109 0.94870 0.95686 0.97109 0.99261 1.01581 1.02290 1.05565 1.05748 1.09600 1.10452 1.13133 1.15428 1.16089 1.16570 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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 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 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 0.74384 1.22401 0.97477 1.00995 1.08982 0.92912 1.80295 1.78879 1.79570 0.22714 0.22856 0.22817 0.92724 0.74381 0.83014 0.95269 0.70649 0.84293 1.13235 0.85951 0.94175 0.92276 1.30160 1.10208 1.03521 0.51497 0.40322 0.26689 1.13237 0.85949 0.94657 0.91158 1.01151 1.31566 1.10269 0.23709 0.53319 0.40538 1.13251 0.85921 0.97146 0.85790 1.29282 1.04298 1.04253 0.46210 0.28979 0.33769 1.15916 0.83114 0.82342 0.72308 0.96039 1.04726 1.10218 0.12186 0.25024 0.37086 1.17447 0.81411 0.74728 0.52752 0.92801 0.75793 0.85301 0.17741 0.02829 0.04347 1.17426 0.81425 0.73051 0.63856 0.77231 0.97853 0.90504 0.03620 0.21881 0.10698 1.17442 0.81423 0.74545 0.61102 0.90047 0.92180 0.76241 0.20291 0.15396 0.08744 1.17454 0.81409 0.78978 0.22118 0.89125 0.81285 0.78546 0.08835 0.06141 0.12368 1.17435 0.81389 0.75637 0.41012 0.90825 0.86941 0.82834 -0.16056 -0.20589 0.04232 1.17438 0.81399 0.75081 0.56122 0.90494 0.88267 0.82474 0.07137 0.16184 0.22041 1.17441 0.81393 0.75909 0.54510 0.90219 0.89613 0.80066 -0.03311 0.17613 0.19352 1.17451 0.81382 0.74451 0.72870 0.94917 0.77774 0.79651 0.10250 0.04940 0.16995 1.17438 0.81400 0.75345 0.55744 0.93314 0.87087 0.80549 0.11856 0.15278 0.18357 1.17438 0.81408 0.75447 0.52071 0.91140 0.88809 0.81742 0.05360 0.13466 0.16191 1.17440 0.81412 0.75416 0.52897 0.90787 0.88495 0.81748 -0.01041 0.16177 0.21461 1.17443 0.81415 0.75798 0.52844 0.93769 0.85954 0.80184 0.13474 0.04888 0.16547 0.51581 0.29031 0.50324 0.25086 0.51182 0.24626 0.51290 0.23626 0.51279 0.27527 0.48904 0.19290 0.47405 0.16229 0.51643 0.27727 0.50393 0.20912 0.51720 0.25441 0.48732 0.16361 0.51139 0.23003 0.51501 0.25113 0.51449 0.24731 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 O O N 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 H -0.046121 -0.480334 -0.455549 -0.289001 -0.389584 -0.051509 -0.375454 -0.374111 0.237417 0.563389 -0.366366 -0.228064 -0.306819 -0.363675 -0.230711 -0.247927 -0.223150 0.193877 0.245908 0.241921 0.250841 0.211943 0.318051 0.363663 0.206304 0.286954 0.228387 0.349077 0.258581 0.233859 0.238204 0.00000 -4.54611841e-01 -8.69765444e-01 -1.01977986e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1555 -2.2107 -2.5920 3.5974 -66.9941 -111.9132 -115.5248 -9.1496 -3.4974 -1.0248 31.1499 -13.7691 -17.3808 -9.1496 -3.4974 -1.0248 -161.9924 -113.8956 3.8023 -14.0956 4.3892 -44.5354 -19.2026 -55.7039 -12.1645 15.9584 -6442.6503 -1099.4793 -971.5220 -701.3862 -274.1886 -511.6556 -217.4555 -405.9487 -199.5048 -1637.9615 -1583.3012 -322.6553 -61.8937 -129.0655 -131.3573 0 -1205.1198755 3.506E-9 7.435E-6 23.1592019,-10.2370178,-12.9221841,-6.8024939,-2.6002022,-0.7619142 C01 [X(C12H14Cl1N1O3)] -0.4546118 -0.8697654 -1.0197799 @ -0.000002154 0.000004469 0.000001234 0.000002455 -0.000002973 -0.000005428 -0.000001872 -0.000003546 0.000007908 -0.000005141 0.000023283 0.000015612 0.000017844 0.000007259 0.000012455 -0.000002598 0.000005015 0.000005334 -0.000004140 -0.000005036 0.000001249 -0.000002642 0.000001056 -0.000002264 -0.000001762 -0.000038218 -0.000027885 0.000003876 0.000007976 0.000002386 0.000001115 0.000004946 0.000003238 -0.000007203 -0.000001612 0.000004510 0.000010824 -0.000014207 -0.000012564 -0.000007958 -0.000003798 -0.000003509 -0.000003891 0.000010224 0.000006160 0.000006036 0.000007419 0.000002467 -0.000005882 -0.000006428 -0.000004933 0.000001291 -0.000001340 -0.000001933 -0.000002996 0.000001923 0.000001120 0.000002926 0.000001394 0.000001969 0.000000380 0.000001944 -0.000000015 0.000000128 -0.000000108 -0.000000237 -0.000004627 0.000000092 -0.000004266 -0.000001793 -0.000003109 0.000004041 0.000005226 0.000000372 -0.000001751 0.000000819 0.000000653 -0.000002336 -0.000001384 0.000000495 0.000001798 0.000003892 0.000001284 -0.000000627 -0.000000109 -0.000001102 -0.000002119 -0.000000335 0.000000690 -0.000000688 -0.000000325 0.000000982 -0.000000923 241.58629999999988 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000292142 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 241.58629999999988 0 1 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10196.inp" -scrdir="/scratch/" chk=000292142-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 000292142 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 16 16 14 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 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 3 0 0 0 2 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 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| 0.000108 0.000039 0.082362 0.030943 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.443064e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1203.8458823090 206 476 206 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 0 241.58629999999988 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.220172 0.000000 9.633078 2.760242 0.000000 4.984771 4.889778 5.550109 0.000000 6.604045 2.790789 4.309023 2.332312 0.000000 8.725124 1.473167 2.462877 4.039612 2.476983 0.000000 7.680063 2.414384 3.846814 2.859156 1.462869 1.538450 0.000000 8.431832 2.453342 1.482717 4.107538 3.082633 1.540289 2.578162 0.000000 5.243847 4.113325 5.152102 1.274729 1.390275 3.615564 2.502795 3.823607 0.000000 2.832254 7.334869 8.174091 4.356416 4.959228 7.245595 6.327330 7.128334 3.882816 0.000000 4.487333 4.906571 5.993812 2.440399 2.423118 4.756477 3.810998 4.848424 1.492299 2.536191 0.000000 3.139602 6.231358 7.062710 2.889326 3.684175 5.965704 4.971572 5.893475 2.480203 1.469689 1.365872 0.000000 1.829554 8.662268 9.320899 5.195716 6.201737 8.457500 7.496259 8.244217 4.998206 1.424955 3.812294 2.526870 0.000000 4.130427 7.371970 8.399942 5.310121 5.329136 7.564710 6.780453 7.520903 4.546230 1.429056 3.056929 2.540621 2.419977 0.000000 2.763227 9.792525 10.467993 6.587274 7.442118 9.703553 8.788392 9.474936 6.310333 2.488644 5.020915 3.832063 1.407753 2.818002 0.000000 4.629951 8.655518 9.644260 6.673678 6.719484 8.923595 8.175422 8.841758 5.949464 2.480577 4.461745 3.833746 2.801580 1.405696 2.444702 0.000000 4.090588 9.789854 10.614878 7.226894 7.665265 9.911972 9.088601 9.742862 6.713014 2.873564 5.283071 4.343190 2.433054 2.443883 1.411619 1.415990 0.000000 9.619061 2.122962 2.798369 4.768852 3.419520 1.113717 2.167315 2.180091 4.526833 8.272530 5.767407 6.949553 9.455567 8.633885 10.730191 10.001976 10.977389 0.000000 7.352473 3.393734 4.224420 2.370008 2.081185 2.197229 1.104529 2.811253 2.547630 6.409716 4.022497 4.969408 7.433714 7.077728 8.789749 8.483223 9.256351 2.575283 0.000000 8.297352 2.692885 4.617279 3.554088 2.117412 2.158331 1.107031 3.508614 3.188285 6.889908 4.400756 5.576015 8.077064 7.272694 9.344401 8.646954 9.598204 2.415189 1.792047 0.000000 7.585333 2.756303 2.058415 3.682315 2.735272 2.184892 2.790565 1.101292 3.248282 6.184434 4.040555 5.032134 7.298732 6.548070 8.487873 7.840244 8.727914 3.098020 3.059451 3.825818 0.000000 8.398112 3.424258 2.153277 4.029191 3.608837 2.200491 2.924520 1.107393 4.093720 7.458295 5.261257 6.151057 8.449705 8.031677 9.735671 9.367113 10.150068 2.493677 2.726615 3.863691 1.802109 0.000000 7.029929 2.449076 4.325623 3.250219 1.022603 2.707884 2.121616 3.367412 2.110334 5.018714 2.583111 3.945642 6.366624 5.107425 7.495008 6.442992 7.527851 3.705432 2.985280 2.551698 2.944862 4.131474 0.000000 9.727868 0.996645 2.165748 5.549645 3.563561 1.994660 3.243291 2.418346 4.788138 7.817045 5.489226 6.777010 9.135070 7.795509 10.224541 9.030703 10.178077 2.509712 4.112292 3.638967 2.747373 3.455553 3.180709 0.000000 5.260398 4.627458 5.963163 3.385404 2.589709 4.813911 4.052140 5.002933 2.224341 2.842157 1.098397 2.160787 4.252026 2.813086 5.264440 4.169532 5.230533 5.867420 4.527355 4.546029 4.176681 5.617763 2.297779 5.162954 0.000000 2.628280 6.642154 7.267640 2.498521 3.984709 6.136240 5.063231 5.995471 2.616239 2.200962 2.092952 1.097848 2.729890 3.501971 4.135714 4.680324 4.937265 7.035176 4.818517 5.699599 5.214850 6.054473 4.485008 7.209324 3.095350 0.000000 5.007522 6.526610 7.734820 5.167821 4.722500 6.877417 6.184389 6.934812 4.196809 2.178329 2.744606 2.757679 3.417038 1.094962 3.912912 2.162304 3.431138 7.950984 6.631639 6.628218 5.996315 7.563099 4.331392 6.939508 2.133333 3.841049 0.000000 10.385802 3.267481 0.990609 6.116860 4.975028 2.809883 4.257685 2.039835 5.848479 9.050047 6.816549 7.880380 10.173955 9.330559 11.356059 10.595181 11.548907 2.747936 4.529699 4.922182 2.876098 2.339540 5.073562 2.698516 6.840453 8.007960 8.673513 0.000000 2.854995 10.776518 11.349092 7.305429 8.365193 10.609537 9.666368 10.331147 7.167524 3.468914 5.961495 4.696669 2.170177 3.911482 1.093599 3.442746 2.184541 11.615759 9.583411 10.234441 9.352260 10.515047 8.485494 11.209384 6.293147 4.809153 5.006424 12.217588 0.000000 5.724831 8.889740 9.978239 7.456230 7.207647 9.324877 8.669741 9.291527 6.608065 3.466157 5.120884 4.709485 3.896512 2.170201 3.438106 1.094947 2.181242 10.408542 9.091965 9.091397 8.297765 9.914454 6.788080 9.217664 4.618143 5.638067 2.485427 10.946348 4.351930 0.000000 4.935874 10.782203 11.599021 8.320932 8.725928 10.957132 10.158294 10.775207 7.800357 3.968408 6.360176 5.438008 3.425193 3.439387 2.173100 2.187226 1.094855 12.030117 10.345459 10.654258 9.746841 11.200320 8.546544 11.143779 6.250950 6.012598 4.338316 12.545052 2.514843 2.522679 0.000000 C12H14ClNO3 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 0 241.58629999999988 AuxInfo=1/0/N:16,17,14,15,12,11,7,8,10,6,13,9,1,5,3,2,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,11.3,12.3,17.1/rA:31ClOOO1NCCCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s2;s5s6;s3s6;s4s5;;s9;s10s11;s1s10;s10;s13;s14;s15s16;s6;s7;s7;s8;s8;s5;s2;s11;s12;s14;s3;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8151724 0.1395537 0.1290509 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= 9045 NPrTT= 45548 LenC2= 7492 LenP2D= 23904. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.62D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1204.78996681684 -1204.02828751583 0.761679301003 -1204.69361072514 -0.665323209306 -1205.02496837906 -0.331357653914 -1205.09252339965 -0.067555020598 -1205.11445597554 -0.021932575889 -1205.11896780931 -0.004511833764 -1205.11954556457 -0.000577755266 -1205.11975564085 -0.000210076278 -1205.11978134484 -0.000025703996 -1205.11979159360 -0.000010248754 -1205.11984207847 -0.000050484872 -1205.11984097680 0.000001101669 -1205.11984248369 -0.000001506883 -1205.11984244922 0.000000034468 -1205.11984250087 -0.000000051652 -1205.11984250612 -0.000000005249 -1205.11984250630 -0.000000000186 -1205.11984250635 -0.000000000051 -1205.11984250633 0.000000000028 -1205.11984251 20 1.200224112598e+03 -5.240940291769e+03 1.631750454356e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747258. 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= 21321 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= 9.70D-15 1.04D-09 XBig12= 6.74D+02 1.67D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.70D-15 1.04D-09 XBig12= 1.38D+02 2.12D+00. 93 vectors produced by pass 2 Test12= 9.70D-15 1.04D-09 XBig12= 6.70D-01 1.18D-01. 93 vectors produced by pass 3 Test12= 9.70D-15 1.04D-09 XBig12= 4.37D-04 2.22D-03. 71 vectors produced by pass 4 Test12= 9.70D-15 1.04D-09 XBig12= 6.35D-08 3.05D-05. 8 vectors produced by pass 5 Test12= 9.70D-15 1.04D-09 XBig12= 5.35D-12 1.98D-07. 2 vectors produced by pass 6 Test12= 9.70D-15 1.04D-09 XBig12= 9.42D-16 3.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.09D-14 Solved reduced A of dimension 453 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.183 13.304 167.490 21.519 -4.854 88.527 457.731 9.926 350.589 57.403 -19.924 136.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1633.300S 2018-04-10T09:23:06.000+02:00 -100.70644 -18.78628 -18.76438 -18.72453 -14.02478 -9.99833 -9.97569 -9.96501 -9.95879 -9.94176 -9.93810 -9.92780 -9.92746 -9.92655 -9.92370 -9.92171 -9.91827 -9.18547 -7.01117 -6.99757 -6.99713 -0.95647 -0.93791 -0.92634 -0.84059 -0.81900 -0.76676 -0.73891 -0.71003 -0.68491 -0.67521 -0.63929 -0.59466 -0.56569 -0.55042 -0.53819 -0.51660 -0.47705 -0.47461 -0.46436 -0.45571 -0.44142 -0.42847 -0.42495 -0.41364 -0.39174 -0.39074 -0.38068 -0.37111 -0.36476 -0.35839 -0.34751 -0.34429 -0.33364 -0.32932 -0.31575 -0.30109 -0.29559 -0.29347 -0.27949 -0.27016 -0.25507 -0.23300 -0.22693 -0.21396 -0.21254 -0.20106 -0.09907 -0.05441 -0.02283 -0.01969 0.00988 0.03828 0.05457 0.07408 0.08188 0.09389 0.09816 0.10699 0.11456 0.12031 0.12174 0.12927 0.13419 0.13460 0.14375 0.16280 0.16576 0.17107 0.18085 0.18784 0.19264 0.20336 0.20980 0.22074 0.23376 0.24732 0.25365 0.25555 0.27061 0.27400 0.28860 0.29420 0.30565 0.31221 0.32210 0.32717 0.33144 0.33472 0.34214 0.34993 0.35520 0.35968 0.36244 0.37231 0.38305 0.38334 0.38842 0.39450 0.40148 0.40481 0.41156 0.42385 0.42648 0.43824 0.44252 0.46852 0.48635 0.49215 0.51459 0.52388 0.52681 0.54156 0.56563 0.59343 0.60593 0.60994 0.62436 0.62662 0.65379 0.66961 0.68396 0.69674 0.70787 0.71479 0.73795 0.76035 0.76833 0.79139 0.79803 0.80966 0.82254 0.83788 0.85001 0.87384 0.88720 0.89334 0.91368 0.93019 0.94110 0.94871 0.95688 0.97109 0.99267 1.01580 1.02293 1.05563 1.05749 1.09602 1.10457 1.13135 1.15430 1.16091 1.16570 1.19472 1.24076 1.25173 1.28272 1.33905 1.41278 1.44201 1.48037 1.60176 1.66996 1.70935 5.87633 5.91010 5.93047 8.83791 22.25473 22.43760 22.44898 22.50594 22.55381 22.56849 22.58460 22.61142 22.64556 22.67899 22.73801 22.76707 31.50313 41.45149 41.49642 41.56910 217.74334 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 O O N 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 H -0.046105 -0.480325 -0.455564 -0.289018 -0.389708 -0.051419 -0.375567 -0.374082 0.237561 0.563586 -0.366410 -0.227936 -0.306911 -0.363773 -0.230681 -0.247902 -0.223208 0.193823 0.245943 0.241962 0.250818 0.211918 0.318039 0.363640 0.206314 0.286921 0.228375 0.349079 0.258576 0.233824 0.238229 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 Cl O O O N C C C C C C C C C C C C -0.046105 -0.116686 -0.106485 -0.289018 -0.071668 0.142405 0.112338 0.088655 0.237561 0.563586 -0.160096 0.058984 -0.306911 -0.135397 0.027894 -0.014078 0.015021 0.00000 -6.70471455e-01 1.23323076e+00 1.80362372e-01 2.68182525e+02 1.33036185e+01 1.67490033e+02 2.15193691e+01 -4.85448937e+00 8.85270684e+01 -10.6484 0.0014 0.0019 0.0022 1.5105 3.2069 7.0765 22.6922 33.8244 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 5.3782 22.0763 33.7722 53.9455 81.3921 85.9135 106.2689 137.3224 165.4344 192.7950 209.7041 221.6212 271.2110 282.2532 298.3722 324.1025 344.8031 373.7244 389.2342 444.8572 488.7889 518.7391 519.2740 574.5319 578.5655 595.1919 651.9663 662.3086 676.4236 728.9032 734.5299 764.0337 820.4839 835.8924 863.5671 876.6662 879.1888 949.4186 950.3686 957.1309 975.2498 985.4804 1014.9724 1016.9158 1036.3059 1041.7585 1089.5890 1102.4401 1120.3089 1142.2843 1171.8968 1191.2880 1215.5988 1227.2508 1260.0170 1283.8862 1292.6549 1312.6337 1321.1729 1325.7298 1343.5557 1355.5983 1375.7213 1397.9300 1427.5654 1451.6893 1459.1230 1461.3459 1483.2263 1565.6941 1580.7191 1601.6001 1651.9362 2935.8955 2995.4527 3003.8017 3070.9352 3104.2540 3104.6546 3128.0659 3136.2653 3148.9891 3163.5675 3178.0217 3474.6283 3544.5624 3566.7058 7.3911 5.1779 6.2302 4.8250 4.2902 5.4370 3.6737 3.4814 4.6732 5.7174 5.5166 4.7061 5.8921 4.1058 4.2409 1.1166 2.4998 4.4310 10.2908 3.0190 2.9298 3.5594 4.0865 2.2351 1.6703 1.5205 3.1687 4.1277 3.7194 4.7362 2.9345 1.4576 3.3581 3.4661 1.4089 2.5212 2.1037 1.3905 2.3228 3.5579 4.0076 1.3428 1.1794 6.8667 1.7838 2.0308 2.9159 2.5320 1.7562 1.3440 1.0743 1.4846 1.4910 1.3204 1.1541 1.6874 1.7451 1.2505 1.3658 1.3102 1.3123 1.3662 5.5035 1.5878 2.3414 1.0819 1.4451 1.6287 2.0001 5.8275 7.7169 6.7642 5.6843 1.0836 1.0648 1.0646 1.0984 1.1011 1.0927 1.0874 1.0854 1.0902 1.0955 1.0995 1.0647 1.0773 1.0664 0.0001 0.0015 0.0042 0.0083 0.0167 0.0236 0.0244 0.0387 0.0754 0.1252 0.1429 0.1362 0.2553 0.1927 0.2224 0.0691 0.1751 0.3646 0.9186 0.3520 0.4124 0.5643 0.6492 0.4347 0.3294 0.3173 0.7936 1.0668 1.0027 1.4826 0.9328 0.5013 1.3319 1.4269 0.6190 1.1417 0.9581 0.7385 1.2361 1.9204 2.2458 0.7684 0.7159 4.1838 1.1287 1.2985 2.0396 1.8131 1.2986 1.0332 0.8693 1.2414 1.2981 1.1717 1.0796 1.6388 1.7180 1.2695 1.4046 1.3567 1.3957 1.4792 6.1369 1.8282 2.8113 1.3433 1.8128 2.0493 2.5925 8.4168 11.3607 10.2228 9.1393 5.5031 5.6293 5.6597 6.1032 6.2516 6.2053 6.2691 6.2903 6.3693 6.4599 6.5428 7.5735 7.9749 7.9933 0.0449 1.4914 8.7436 3.4968 9.1392 3.4720 1.5869 1.5564 0.2701 3.0215 1.5472 6.9421 4.2953 11.8801 3.1408 102.7871 17.4241 5.8323 9.4788 13.8386 12.0222 1.7632 10.1369 109.3646 43.6573 116.6369 53.6546 31.4325 2.1473 21.6105 7.0422 89.6120 5.8405 7.7183 2.2670 9.1517 14.7327 0.6466 86.3446 18.1039 14.2405 1.0677 45.5357 51.5969 22.6707 6.5248 67.2517 20.9803 1.6668 71.1259 2.2610 26.9928 13.3420 139.5229 12.1693 12.6338 71.3752 30.0519 3.6630 9.1896 30.0447 5.7780 13.6715 24.0817 30.0363 3.2500 69.8981 12.4948 333.1497 2.6864 152.6575 1.5637 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