Gaussian 09 GINC-KIMIK2021 CBGUSER 000241735 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 305.1155999999998 0 1 AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30827.inp" -scrdir="/scratch/" chk=000241735.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 000241735 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 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 16 16 16 17 18 18 19 14 17 4 5 6 7 8 20 9 10 14 15 12 21 13 22 12 13 16 23 24 18 17 25 26 27 28 19 19 29 30 1.7214 1.7282 1.4454 1.4426 1.7428 1.7138 1.4039 1.0334 1.4015 1.4011 1.4202 1.4123 1.3933 1.0966 1.3936 1.0967 1.407 1.4066 1.4905 1.0889 1.0892 1.3943 1.391 1.0985 1.0996 1.0994 1.1023 1.3969 1.3969 1.0925 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 8 3 3 9 6 6 14 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 1 1 8 8 8 17 11 11 11 26 26 27 2 2 15 14 14 19 17 17 18 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 8 20 20 9 10 10 14 15 15 12 21 21 13 22 22 13 16 16 11 23 23 11 24 24 8 18 18 17 25 25 26 27 28 27 28 28 15 19 19 19 29 29 18 30 30 121.4434 101.7986 110.4572 108.221 109.7665 103.332 126.0841 117.5625 116.2882 119.9038 120.4386 119.6546 120.5837 121.5086 117.8993 120.3334 120.0015 119.663 120.3074 120.1362 119.555 119.4684 120.2703 120.2554 120.1012 119.8854 120.0133 120.131 119.8281 120.0408 120.006 118.2235 121.7702 119.0749 120.9856 119.8476 112.6145 112.6714 110.6677 106.8434 106.8285 106.8533 118.4476 118.4703 123.0819 120.0022 119.9182 120.079 118.149 121.0247 120.8243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 7 7 4 4 5 5 6 6 3 3 20 20 3 3 10 10 3 3 9 9 6 6 15 15 6 6 14 14 7 7 21 21 7 7 22 22 13 13 16 16 12 12 16 16 12 12 12 13 13 13 1 1 8 8 8 8 25 25 2 2 15 15 14 14 29 29 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 19 8 20 8 20 8 20 9 10 9 10 9 10 14 15 14 15 12 21 12 21 13 22 13 22 1 18 1 18 17 25 17 25 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 26 27 28 26 27 28 19 29 19 29 2 19 2 19 18 30 18 30 17 30 17 30 -170.3567 6.5859 -41.3206 135.6221 75.0332 -108.0242 -19.7168 159.6574 -156.2424 23.1317 88.5041 -92.1218 -163.614 15.312 19.409 -161.665 179.9853 0.5157 0.6062 -178.8634 179.9804 -0.4451 -0.6439 178.9306 -1.7641 178.0273 179.2719 -0.9367 -177.3225 6.169 1.6314 -174.8772 -0.0939 -179.9404 179.3775 -0.4691 0.1692 -179.9406 -179.4077 0.4825 -0.381 179.4653 -179.5026 0.3437 0.3435 -179.5465 179.4652 -0.4247 -150.4408 -29.4981 90.0654 30.4445 151.3873 -89.0493 179.3811 -0.3341 -0.4139 179.8709 179.0838 -1.0547 -4.3671 175.4944 179.5573 0.0535 -0.3042 -179.8079 1.0313 -179.4639 -179.2539 0.2509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 11026 NPrTT= 54385 LenC2= 9482 LenP2D= 29446. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.90D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00482 0.00762 0.01065 0.01183 0.01565 0.01878 0.01922 0.02016 0.02057 0.02077 0.02089 0.02090 0.02101 0.02116 0.02124 0.02136 0.02141 0.02160 0.02166 0.02242 0.02298 0.02359 0.07172 0.07320 0.09498 0.10047 0.11145 0.12851 0.14195 0.15643 0.15922 0.15976 0.15994 0.16001 0.16003 0.16005 0.16006 0.16018 0.16109 0.17635 0.18883 0.20340 0.21462 0.22008 0.22291 0.23240 0.23862 0.24360 0.24915 0.24996 0.25055 0.25187 0.26129 0.30556 0.32232 0.33223 0.33433 0.33624 0.33742 0.33845 0.34062 0.34092 0.34174 0.34548 0.34916 0.34962 0.35064 0.40325 0.41122 0.41844 0.42003 0.42737 0.43796 0.44921 0.45168 0.45770 0.45916 0.46138 0.46595 0.47119 0.48614 0.50515 0.98850 RFO step: Lambda=-5.68515331D-08. 1 2 0.00135441 0.00000083 0.00000079 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 3.45519 3.44122 3.06382 3.06135 3.62671 3.57013 2.66093 1.95459 2.65557 2.65279 2.69406 2.69586 2.66588 2.06891 2.66997 2.06825 2.68703 2.68297 2.86674 2.07120 2.07056 2.65313 2.65019 2.06643 2.08441 2.08663 2.09201 2.66616 2.67079 2.06648 2.06491 2.15652 1.78660 1.90249 1.84587 1.87843 1.87519 2.07166 1.84405 2.02072 2.05895 2.06520 2.15902 2.13728 2.08889 2.05596 2.05125 2.10807 2.12353 2.05064 2.10677 2.12553 2.07269 2.10137 2.10886 2.11622 2.08064 2.08633 2.11653 2.07932 2.08734 2.07377 2.07587 2.13338 2.08167 2.07365 2.12781 1.94902 1.94613 1.93238 1.88774 1.87517 1.87001 2.07189 2.07001 2.14106 2.08704 2.09691 2.09913 2.06638 2.11146 2.10533 2.91700 0.61424 -1.08793 2.89250 0.91462 -1.38814 -0.41524 2.71998 -2.79403 0.34119 1.50842 -1.63954 -2.15616 1.03599 0.06571 -3.02532 3.13896 0.02493 0.00411 -3.10992 3.14104 -0.02405 -0.00732 3.11077 0.05037 -3.07170 -3.14087 0.02024 3.10971 -0.02058 0.01634 -3.11395 0.00242 -3.13698 3.11619 -0.02320 0.00410 -3.14111 -3.11372 0.02425 -0.00533 3.13406 -3.12264 0.01674 0.00195 -3.13600 3.11916 -0.01880 -2.80121 -0.68704 1.39327 0.36517 2.47934 -1.72354 3.12262 -0.00354 -0.03852 3.11851 3.12875 -0.03558 -0.02451 3.09434 3.13637 0.00000 0.01749 -3.11888 0.01939 -3.12741 -3.13765 -0.00127 -0.00002 0.00000 0.00000 0.00002 0.00006 0.00002 -0.00008 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 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0.00005 3.45522 3.44130 3.06389 3.06143 3.62756 3.56992 2.66076 1.95460 2.65560 2.65277 2.69408 2.69592 2.66588 2.06890 2.66999 2.06825 2.68704 2.68295 2.86672 2.07119 2.07056 2.65311 2.65017 2.06640 2.08441 2.08666 2.09201 2.66617 2.67083 2.06647 2.06490 2.15657 1.78656 1.90260 1.84583 1.87839 1.87513 2.07163 1.84360 2.02043 2.05899 2.06516 2.15901 2.13746 2.08882 2.05586 2.05125 2.10810 2.12349 2.05066 2.10675 2.12553 2.07271 2.10134 2.10888 2.11621 2.08065 2.08632 2.11651 2.07934 2.08733 2.07372 2.07582 2.13349 2.08168 2.07366 2.12779 1.94906 1.94612 1.93243 1.88768 1.87518 1.86998 2.07187 2.06998 2.14112 2.08700 2.09692 2.09916 2.06635 2.11145 2.10537 2.91613 0.61427 -1.08878 2.89254 0.91367 -1.38819 -0.41573 2.71942 -2.79464 0.34051 1.50791 -1.64012 -2.15592 1.03600 0.06492 -3.02634 3.13892 0.02496 0.00415 -3.10981 3.14107 -0.02401 -0.00737 3.11075 0.04986 -3.07193 -3.14117 0.02024 3.10995 -0.02049 0.01635 -3.11409 0.00242 -3.13697 3.11612 -0.02327 0.00412 -3.14113 -3.11372 0.02421 -0.00535 3.13403 -3.12271 0.01667 0.00197 -3.13595 3.11922 -0.01870 -2.80264 -0.68853 1.39176 0.36369 2.47780 -1.72509 3.12285 -0.00338 -0.03858 3.11838 3.12865 -0.03554 -0.02446 3.09454 3.13642 0.00017 0.01740 -3.11885 0.01949 -3.12743 -3.13748 -0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000013 0.005945 0.001354 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.037520e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 3 3 6 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 15 15 16 16 16 17 18 18 19 14 17 4 5 6 7 8 20 9 10 14 15 12 21 13 22 12 13 16 23 24 18 17 25 26 27 28 19 19 29 30 1.8284 1.821 1.6213 1.62 1.9192 1.8892 1.4081 1.0343 1.4053 1.4038 1.4256 1.4266 1.4107 1.0948 1.4129 1.0945 1.4219 1.4198 1.517 1.096 1.0957 1.404 1.4024 1.0935 1.103 1.1042 1.107 1.4109 1.4133 1.0935 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 5 5 6 3 3 8 3 3 9 6 6 14 7 7 12 7 7 13 12 12 13 9 9 11 10 10 11 1 1 8 8 8 17 11 11 11 26 26 27 2 2 15 14 14 19 17 17 18 3 3 3 3 3 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 5 6 7 6 7 7 8 20 20 9 10 10 14 15 15 12 21 21 13 22 22 13 16 16 11 23 23 11 24 24 8 18 18 17 25 25 26 27 28 27 28 28 15 19 19 19 29 29 18 30 30 123.5596 102.3645 109.0048 105.7608 107.6262 107.4402 118.6972 105.6563 115.779 117.9689 118.3275 123.7025 122.4568 119.6846 117.7979 117.5281 120.7833 121.6691 117.4931 120.709 121.7836 118.7564 120.3999 120.8289 121.2503 119.2117 119.5379 121.268 119.1361 119.5956 118.8181 118.9388 122.2338 119.2707 118.8116 121.9144 111.6709 111.5051 110.7174 108.1594 107.4393 107.1437 118.7105 118.6031 122.6739 119.5787 120.1442 120.2712 118.3951 120.9778 120.6264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 7 7 4 4 5 5 6 6 3 3 20 20 3 3 10 10 3 3 9 9 6 6 15 15 6 6 14 14 7 7 21 21 7 7 22 22 13 13 16 16 12 12 16 16 12 12 12 13 13 13 1 1 8 8 8 8 25 25 2 2 15 15 14 14 29 3 3 3 3 3 3 3 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 19 19 19 8 20 8 20 8 20 9 10 9 10 9 10 14 15 14 15 12 21 12 21 13 22 13 22 1 18 1 18 17 25 17 25 11 23 11 23 11 24 11 24 9 23 9 23 10 24 10 24 26 27 28 26 27 28 19 29 19 29 2 19 2 19 18 30 18 30 17 30 17 167.1316 35.1936 -62.3337 165.7283 52.4037 -79.5344 -23.7915 155.8434 -160.0863 19.5485 86.4262 -93.9389 -123.5388 59.3579 3.7651 -173.3382 179.8493 1.4282 0.2356 -178.1854 179.9682 -1.3782 -0.4195 178.2341 2.8859 -175.9956 -179.9588 1.1597 178.1732 -1.1789 0.9361 -178.416 0.1385 -179.7354 178.5447 -1.3292 0.2352 -179.9723 -178.403 1.3895 -0.3051 179.5684 -178.9141 0.9594 0.1118 -179.6798 178.7146 -1.0769 -160.4972 -39.3645 79.8283 20.9229 142.0556 -98.7516 178.9128 -0.203 -2.207 178.6772 179.2644 -2.0383 -1.4044 177.2928 179.7006 0.0 1.002 -178.6986 1.1111 -179.1873 -179.7743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.1155999999998 AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.202612 0.000000 4.702572 5.597163 0.000000 5.084714 6.973525 1.445373 0.000000 5.542633 4.888874 1.442609 2.519055 0.000000 3.008905 5.140732 1.742768 2.481220 2.586622 0.000000 5.177707 5.803603 1.713838 2.599595 2.586625 2.711450 0.000000 2.724964 3.999604 2.808950 3.829259 3.155050 1.403896 3.446909 0.000000 5.471796 7.067434 2.701156 2.953862 3.840638 3.487831 1.401464 4.378260 0.000000 5.829761 5.081977 2.707975 3.865038 2.960226 3.531291 1.401052 3.781135 2.422815 0.000000 6.869284 7.097269 4.520538 5.201444 5.192082 5.207063 2.806712 5.580864 2.426340 2.426641 0.000000 6.328054 7.633426 3.998164 4.335332 4.982432 4.687639 2.424376 5.360779 1.393278 2.798381 1.406981 0.000000 6.640429 5.837039 4.002830 5.002831 4.338278 4.719940 2.423979 4.883399 2.797790 1.393597 1.406590 2.430072 0.000000 1.721403 4.481556 4.089454 4.916691 4.568483 2.452924 4.558613 1.420212 5.247815 4.880001 6.336848 6.095765 5.780678 0.000000 4.019453 2.685507 3.193943 4.483082 2.932562 2.457251 3.703456 1.412328 4.903492 3.564512 5.677428 5.766546 4.677353 2.426682 0.000000 8.031657 8.104703 6.011017 6.650575 6.641784 6.636786 4.297198 6.916154 3.791599 3.791714 1.490509 2.513054 2.512530 7.545174 6.965160 0.000000 4.474488 1.728213 4.572923 5.865799 4.236214 3.712329 4.891512 2.416399 6.043726 4.502753 6.454413 6.734360 5.389483 2.753350 1.391019 7.585582 0.000000 2.679101 3.982523 5.250965 6.217124 5.500955 3.736138 5.583445 2.458949 6.346766 5.614723 7.059535 7.039362 6.384569 1.394335 2.815974 8.139439 2.396645 0.000000 3.985446 2.690663 5.462483 6.634376 5.379125 4.243837 5.733431 2.840624 6.703159 5.459670 7.115888 7.332687 6.212239 2.417338 2.451014 8.158556 1.396891 1.396935 0.000000 2.551366 6.017399 2.402429 2.568738 3.413326 1.033354 3.377826 2.079364 3.823734 4.383456 5.772065 5.048518 5.485671 2.625703 3.344310 7.169222 4.486557 4.010697 4.787218 0.000000 5.365871 7.779393 2.855005 2.568611 4.173399 3.538760 2.168775 4.656415 1.096610 3.417868 3.418707 2.157792 3.894340 5.442495 5.406374 4.669329 6.619660 6.671045 7.198339 3.590052 0.000000 6.002028 4.177333 2.869140 4.208539 2.596766 3.616732 2.169900 3.604459 3.418911 1.096676 3.418168 3.895000 2.156973 4.793330 2.998598 4.668070 3.847795 5.373150 4.981180 4.594142 4.326686 0.000000 6.831591 8.669258 4.854938 4.950037 5.940323 5.468896 3.409879 6.213536 2.153799 3.887278 2.167491 1.088912 3.418587 6.827712 6.745226 2.724850 7.705440 7.800564 8.208041 5.671459 2.478584 4.983878 0.000000 7.338997 5.666709 4.861597 5.965536 4.960716 5.517486 3.409368 5.468240 3.886949 2.153687 2.167646 3.419078 1.089169 6.320575 5.025875 2.724740 5.510485 6.723174 6.353523 6.351970 4.983481 2.476324 4.321851 0.000000 4.911991 2.820041 2.828064 4.180830 2.134868 2.725953 3.424334 2.190625 4.768333 3.191375 5.531255 5.667811 4.419630 3.434998 1.098508 6.858548 2.159317 3.912123 3.434006 3.710362 5.319732 2.428498 6.700618 4.743479 0.000000 8.251669 7.782752 6.516849 7.328146 7.016492 7.008111 4.829770 7.073254 4.557685 4.063822 2.165878 3.395631 2.693536 7.625361 6.978471 1.099550 7.407682 8.037568 7.932057 7.613838 5.509102 4.767607 3.721222 2.499462 6.922181 0.000000 8.080663 8.845454 6.515727 7.012302 7.320618 6.996908 4.830785 7.326328 4.062238 4.560719 2.166433 2.691200 3.398421 7.810100 7.552611 1.099371 8.174740 8.434988 8.607613 7.395963 4.766643 5.511857 2.493763 3.725783 7.557188 1.765829 0.000000 8.958484 8.749719 6.477488 7.035699 7.012415 7.327054 4.794290 7.697929 4.285813 4.280533 2.143922 3.040549 3.032732 8.442124 7.674332 1.102282 8.351308 9.076331 9.034500 7.881273 5.118597 5.109449 3.154077 3.141811 7.433483 1.767997 1.768137 0.000000 2.811670 4.852302 6.207415 7.073437 6.549387 4.609589 6.496696 3.444006 7.129666 6.566889 7.809512 7.756210 7.240066 2.158085 3.908418 8.802675 3.393766 1.092518 2.162138 4.709544 7.392514 6.394277 8.430947 7.569482 5.004284 8.669271 8.998443 9.790341 0.000000 4.845371 2.842756 6.517350 7.714055 6.356693 5.331773 6.717153 3.928610 7.682474 6.318698 7.891268 8.219342 6.956867 3.408656 3.432665 8.825368 2.168396 2.166332 1.088067 5.860256 8.222046 5.788449 9.088508 6.964944 4.322317 8.484979 9.278116 9.711412 2.502059 0.000000 0.3368303 0.1989173 0.1730711 -14.04024 -9.97977 -9.96931 -9.96681 -9.95577 -9.94681 -9.94326 -9.94311 -9.93238 -9.93174 -9.92831 -9.91950 -9.91935 -9.91105 -9.20583 -9.19048 -7.95351 -7.03093 -7.01762 -7.01739 -7.01578 -7.00241 -7.00179 -5.97348 -5.97061 -5.96880 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AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426790 0.000000 4.540936 5.861145 0.000000 5.054497 7.393845 1.621302 0.000000 5.708840 5.111122 1.619995 2.856027 0.000000 3.091270 5.228865 1.919171 2.764850 2.827821 0.000000 4.560705 6.167434 1.889231 2.862296 2.836737 3.070141 0.000000 2.808640 4.113779 2.874236 4.062734 3.373624 1.408101 3.471755 0.000000 4.544086 7.395586 2.834468 3.141958 4.094143 3.790205 1.405268 4.313032 0.000000 5.251481 5.524249 2.838437 4.103699 3.097159 3.871747 1.403795 3.829481 2.476824 0.000000 5.846940 7.531287 4.687265 5.433120 5.405178 5.572860 2.798041 5.551425 2.468447 2.468674 0.000000 5.227685 7.990519 4.145726 4.532186 5.221482 5.015559 2.407785 5.284123 1.410723 2.837444 1.421913 0.000000 5.843386 6.321777 4.149962 5.238406 4.494937 5.076748 2.407931 4.901589 2.837065 1.412886 1.419767 2.445402 0.000000 1.828407 4.598461 4.012001 5.037870 4.723566 2.483912 4.162499 1.425633 4.687243 4.478948 5.683208 5.421611 5.242840 0.000000 4.127525 2.781462 3.385457 4.812386 3.179806 2.451018 4.003182 1.426586 5.129559 3.931079 5.996527 6.014740 5.044736 2.442234 0.000000 6.942353 8.580227 6.204077 6.897491 6.872069 7.030143 4.314896 6.905861 3.854448 3.858631 1.517012 2.550733 2.554331 6.868297 7.312274 0.000000 4.605824 1.821016 4.695312 6.162989 4.419602 3.725395 4.977925 2.440971 6.056781 4.618522 6.482666 6.720798 5.476662 2.777461 1.402422 7.624956 0.000000 2.792573 4.099740 5.192110 6.362506 5.652342 3.771349 5.150155 2.477646 5.733373 5.139359 6.249430 6.248117 5.712376 1.403974 2.840854 7.257300 2.425805 0.000000 4.113647 2.786868 5.483053 6.855676 5.533874 4.269666 5.507924 2.862491 6.353424 5.201216 6.628684 6.857844 5.818679 2.434657 2.468543 7.624793 1.410871 1.413320 0.000000 2.566609 6.130721 2.413386 2.720567 3.659664 1.034324 3.351260 2.078313 3.684787 4.375641 5.687535 4.913274 5.443935 2.637953 3.357497 7.101955 4.514249 4.033616 4.814973 0.000000 4.461464 8.037599 2.943251 2.691955 4.418820 3.770039 2.179038 4.561370 1.094818 3.460750 3.467890 2.193287 3.931481 4.923063 5.557869 4.742405 6.599862 6.116001 6.875091 3.416336 0.000000 5.662697 4.703356 2.949081 4.413948 2.631843 3.911778 2.176632 3.725588 3.460136 1.094469 3.468136 3.931469 2.196153 4.568575 3.435835 4.748524 4.071411 5.103748 4.885524 4.630808 4.350904 0.000000 5.621125 9.004162 5.002542 5.125822 6.196356 5.780747 3.403967 6.114648 2.168092 3.933462 2.181687 1.096030 3.439443 6.112273 6.966033 2.752943 7.663717 6.949026 7.688749 5.514274 2.520637 5.027414 0.000000 6.609667 6.212224 5.007334 6.206925 5.082435 5.872926 3.403112 5.517024 3.932757 2.168937 2.180106 3.439871 1.095696 5.826156 5.424979 2.760681 5.632895 6.072044 5.972553 6.336667 5.027119 2.523081 4.347067 0.000000 4.984128 2.932756 3.137240 4.559709 2.463117 2.664230 4.056035 2.175892 5.316942 3.971369 6.277947 6.296710 5.226088 3.432249 1.093506 7.649960 2.187231 3.933910 3.463200 3.684910 5.727833 3.293119 7.294098 5.590161 0.000000 7.318036 8.270625 6.698233 7.583784 7.182663 7.432427 4.837850 7.117772 4.633650 4.092574 2.180320 3.451800 2.689832 7.038391 7.353325 1.103023 7.478863 7.227169 7.440043 7.610302 5.603045 4.806380 3.789762 2.460437 7.717606 0.000000 6.794757 9.150691 6.693396 7.269823 7.546019 7.328114 4.834883 7.200444 4.132384 4.593088 2.179150 2.754620 3.396533 6.972021 7.765153 1.104198 8.051249 7.348209 7.881799 7.260159 4.868430 5.546522 2.586202 3.703618 8.213254 1.787482 0.000000 7.851937 9.374600 6.662962 7.218769 7.274561 7.711849 4.808333 7.719599 4.293714 4.394458 2.171424 3.005836 3.145219 7.801810 8.098963 1.107045 8.495798 8.266856 8.601243 7.784961 5.110408 5.259014 3.059934 3.301904 8.326460 1.781606 1.779172 0.000000 2.912333 4.966478 6.098412 7.167631 6.681815 4.650765 5.905634 3.462918 6.300341 5.914958 6.680061 6.668685 6.307375 2.170009 3.934299 7.534637 3.423815 1.093534 2.179783 4.734538 6.646567 5.991210 7.247022 6.644928 5.027205 7.480974 7.481288 8.591741 0.000000 4.975274 2.921070 6.534407 7.934849 6.499720 5.362144 6.454230 3.955147 7.283103 6.009334 7.302778 7.662562 6.477825 3.429656 3.455090 8.156612 2.184389 2.182878 1.092701 5.892779 7.857705 5.655828 8.474958 6.481877 4.363331 7.845018 8.394930 9.158543 2.521230 0.000000 0.3185812 0.1906477 0.1847738 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= 221 221 223 223 224 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 54385 LenC2= 9486 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 221 221 221 224 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2023.33494162691 -2023.25986370018 0.075077926730 -2023.72658746109 -0.466723760918 -2023.76791577932 -0.041328318229 -2023.94725565705 -0.179339877732 -2023.95440733752 -0.007151680469 -2023.95674819180 -0.002340854272 -2023.95732953501 -0.000581343213 -2023.95738346734 -0.000053932327 -2023.95738422411 -0.000000756775 -2023.95745879223 -0.000074568121 -2023.95745999658 -0.000001204350 -2023.95745953490 0.000000461679 -2023.95746014422 -0.000000609316 -2023.95746015413 -0.000000009911 -2023.95746015579 -0.000000001662 -2023.95746015606 -0.000000000266 -2023.95746015618 -0.000000000126 -2023.95746015611 0.000000000070 -2023.95746016 19 2.018992253588e+03 -8.416695892017e+03 2.553435789604e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.32083891e+00 1.98596270e+00 5.77791890e-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 17 17 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.015229111 -0.015609272 0.044681319 -0.012643606 0.012279702 -0.041055517 -0.006702840 0.094774957 0.067343718 0.080955985 -0.143797407 0.081419453 -0.092507680 -0.021205303 -0.161682720 -0.030449443 0.011798765 0.033547820 0.044123124 0.049732931 -0.008067000 0.005040385 -0.001191310 -0.002663068 0.001173931 -0.014994062 0.012991595 -0.016657477 -0.002211896 -0.010680356 0.002258523 0.005307380 0.000257441 0.000591729 0.000600750 -0.000136386 0.001425526 0.001530141 0.000059168 -0.006449274 0.006694530 -0.031145131 0.002412466 -0.004623931 -0.006271876 0.009502598 0.011055429 -0.001287737 0.005454199 -0.003547258 0.021975505 -0.004563090 0.003432819 0.003852484 -0.005238676 0.005116221 0.001047014 0.006286291 -0.000049366 -0.007984202 -0.001236396 -0.000709611 -0.000867346 0.001032160 -0.001191727 0.000440585 0.003190351 0.000261057 0.002475719 -0.000682087 0.002888355 -0.002363231 -0.001501806 0.001148663 0.004838791 -0.002297974 0.001625913 -0.001888049 0.001426006 -0.001061218 0.002999352 0.002831474 -0.000427111 -0.002404171 0.000151343 0.000088422 0.001252817 -0.002154850 0.002283439 -0.000685991 0.161682720 0.032789130 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2024.03543367975 -2024.03547994324 -0.000046263483 -2024.03547740751 0.000002535724 -2024.03548045425 -0.000003046740 -2024.03584118589 -0.000360731642 -2024.03584118156 0.000000004334 -2024.03584056994 0.000000611621 -2024.03584195889 -0.000001388955 -2024.03584212759 -0.000000168697 -2024.03584212957 -0.000000001974 -2024.03584212995 -0.000000000388 -2024.03584212996 -0.000000000005 -2024.03584212996 -0.000000000003 -2024.03584213000 -0.000000000043 -2024.03584213 14 2.016945729632e+03 -8.330729527969e+03 2.512039059979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V -100.730408 -100.713813 -88.314788 -18.782226 -18.782054 -14.050062 -9.989984 -9.987068 -9.985633 -9.973242 -9.952391 -9.948507 -9.947374 -9.945675 -9.940648 -9.939197 -9.938632 -9.936776 -9.916330 -9.209260 -9.192805 -7.905776 -7.034882 -7.021316 -7.021097 -7.018699 -7.004818 -7.004369 -5.925737 -5.923724 -5.923084 -0.992070 -0.900384 -0.877014 -0.823346 -0.819950 -0.806531 -0.762125 -0.744551 -0.713752 -0.705856 -0.678340 -0.667398 -0.623876 -0.587060 -0.584347 -0.568181 -0.551155 -0.507642 -0.493391 -0.473826 -0.464110 -0.453489 -0.440375 -0.438896 -0.420314 -0.418339 -0.412402 -0.407280 -0.405582 -0.399366 -0.384178 -0.367917 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0.778982 0.781621 0.803844 0.835416 0.843035 0.869096 0.877635 0.881405 0.900801 0.924205 0.935139 0.954456 0.962917 0.982462 0.997190 1.006923 1.022516 1.029664 1.055865 1.068782 1.097431 1.104641 1.147372 1.153661 1.170666 1.189301 1.245834 1.283140 1.318104 1.360774 1.425430 1.434645 1.458814 1.573120 5.060989 5.071571 5.121799 5.857198 5.865238 5.885261 5.893033 5.900614 5.904194 7.384211 8.763731 8.835600 22.227238 22.266101 22.487855 22.503970 22.538935 22.555555 22.585675 22.618897 22.626050 22.649769 22.673546 22.746917 22.748013 31.493625 41.420115 41.431588 191.626508 217.662723 217.741161 137.016897 137.016885 121.098187 29.118375 29.118638 22.046086 15.955710 15.955996 15.956509 15.953267 15.956765 15.954535 15.954513 15.954897 15.955062 15.954939 15.954938 15.953682 15.955899 21.398354 21.398115 18.407402 20.479589 20.497200 20.498045 20.478935 20.497587 20.497769 17.468770 17.476735 17.476817 2.581410 2.851821 1.882140 1.962222 1.582191 2.588405 2.513318 1.690684 1.624219 1.765396 2.215228 2.022310 2.125073 1.465814 1.582887 1.686870 1.606856 1.475633 1.692733 1.608767 1.675565 1.383391 1.523521 1.702213 1.481310 1.503697 1.180707 2.064440 2.374693 0.930640 1.180924 1.474089 1.206233 1.391500 1.530448 1.573722 1.457509 1.569318 1.789206 2.339944 1.890072 2.392752 2.054757 1.745031 1.505740 2.086967 2.234874 1.754811 1.806970 1.736741 2.742832 2.247755 1.404349 1.591902 2.010048 2.626351 2.411605 2.769867 2.870150 2.873072 1.690612 1.573221 1.312298 1.595190 1.245251 1.347203 1.142964 1.318500 1.357971 1.236992 1.325141 1.288498 1.441673 1.167140 1.120947 0.953583 1.613812 1.196330 1.900046 1.224998 1.359299 1.325437 1.139473 1.274714 1.352310 1.424970 1.646282 1.522729 1.890938 1.626898 1.461209 1.568137 1.740024 1.867521 1.903874 1.737490 1.687299 1.930226 2.037549 1.709132 2.017167 2.144653 1.671245 2.089769 1.953502 1.865443 1.795459 2.023543 2.031292 2.005727 2.206218 1.909367 2.139598 2.071650 1.971734 2.107505 2.324320 2.280617 2.527053 2.421890 2.605115 2.490194 2.895290 3.256554 2.522348 2.924410 2.282532 2.849938 2.139963 2.691956 2.510192 2.563877 3.119196 2.767148 2.637707 2.622205 2.684312 2.522138 2.648806 2.733533 2.567243 2.816598 2.776094 2.844334 2.733571 3.009894 2.724563 2.735153 2.973354 3.038014 2.926577 2.924048 2.946439 3.010221 2.961203 3.048176 3.177517 3.157122 2.648664 2.840561 3.086606 3.295425 3.240700 2.749980 3.157012 2.710869 2.557433 3.094774 2.960452 3.405452 3.442582 3.843799 4.188863 4.327033 13.872329 13.815102 13.885141 16.515271 16.518413 16.573032 16.522687 16.576916 16.515011 29.749844 34.848997 34.878456 57.408722 57.407732 57.406327 57.411610 57.407553 57.407272 57.402572 57.395458 57.384017 57.396583 57.396380 57.382943 57.383597 80.069464 105.855183 105.852901 495.412178 561.888939 561.977065 2.016945729632D+03 PT8313.400S 2018-01-19T06:43:51.000+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 Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H 0.001007 -0.013825 1.169515 -0.556486 -0.532072 -0.800518 -0.107896 0.699762 -0.236458 -0.179856 0.483340 -0.374333 -0.390773 -0.430285 -0.270372 -0.814372 -0.170535 -0.179326 -0.258129 0.361010 0.278122 0.260397 0.251651 0.253068 0.323926 0.234952 0.233542 0.247226 0.256084 0.261634 0.00000 -14.05006 -9.98998 -9.98707 -9.98563 -9.97324 -9.95239 -9.94851 -9.94737 -9.94567 -9.94065 -9.93920 -9.93863 -9.93678 -9.91633 -9.20926 -9.19280 -7.90578 -7.03488 -7.02132 -7.02110 -7.01870 -7.00482 -7.00437 -5.92574 -5.92372 -5.92308 -0.99207 -0.90038 -0.87701 -0.82335 -0.81995 -0.80653 -0.76213 -0.74455 -0.71375 -0.70586 -0.67834 -0.66740 -0.62388 -0.58706 -0.58435 -0.56818 -0.55116 -0.50764 -0.49339 -0.47383 -0.46411 -0.45349 -0.44038 -0.43890 -0.42031 -0.41834 -0.41240 -0.40728 -0.40558 -0.39937 -0.38418 -0.36792 -0.36646 -0.35509 -0.35039 -0.34792 -0.33458 -0.33351 -0.30551 -0.29766 -0.28198 -0.27919 -0.27627 -0.26498 -0.26365 -0.25769 -0.25590 -0.25024 -0.23691 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1.45881 1.57312 5.06099 5.07157 5.12180 5.85720 5.86524 5.88526 5.89303 5.90061 5.90419 7.38421 8.76373 8.83560 22.22724 22.26610 22.48785 22.50397 22.53893 22.55556 22.58568 22.61890 22.62605 22.64977 22.67355 22.74692 22.74801 31.49363 41.42012 41.43159 191.62651 217.66272 217.74116 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V -100.73041 -100.71381 -88.31479 -18.78223 -18.78205 -14.05006 -9.98998 -9.98707 -9.98563 -9.97324 -9.95239 -9.94851 -9.94737 -9.94567 -9.94065 -9.93920 -9.93863 -9.93678 -9.91633 -9.20926 -9.19280 -7.90578 -7.03488 -7.02132 -7.02110 -7.01870 -7.00482 -7.00437 -5.92574 -5.92372 -5.92308 -0.99207 -0.90038 -0.87701 -0.82335 -0.81995 -0.80653 -0.76213 -0.74455 -0.71375 -0.70586 -0.67834 -0.66740 -0.62388 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97477 1.01010 1.08806 0.93447 1.79778 1.80238 1.78720 0.22796 0.22733 0.22860 0.85703 0.91839 0.72437 0.87707 0.95126 0.67124 0.74384 1.22402 0.97466 1.01031 1.08945 0.92950 1.79776 1.80253 1.78715 0.22802 0.22734 0.22853 0.85635 0.92045 0.72481 0.87853 0.95452 0.66554 0.74106 1.22733 0.97834 1.00462 1.14240 0.59917 1.79623 1.79765 1.79638 0.20946 0.20878 0.20882 0.68832 0.71045 0.69509 0.44331 0.42494 0.36201 1.13288 0.85887 0.98236 1.01641 1.13442 1.00204 1.12142 0.44584 0.36882 0.45483 1.13286 0.85888 0.98110 1.01672 1.14688 1.23296 0.88310 0.44792 0.49873 0.31126 1.15960 0.83059 0.84419 0.89463 0.96394 1.06552 0.93999 0.33944 0.31079 0.21710 1.17446 0.81388 0.74822 0.59168 0.83926 0.81696 0.91273 0.08391 0.01998 0.07129 1.17437 0.81405 0.76350 0.30876 0.82958 0.83370 0.91618 0.12105 -0.12645 -0.18748 1.17439 0.81404 0.75516 0.54646 0.84371 0.90551 0.86444 0.04615 0.14047 0.16676 1.17440 0.81402 0.75732 0.54184 0.88197 0.86266 0.86643 0.17341 -0.01060 0.15370 1.17447 0.81404 0.76370 0.38795 0.84664 0.86678 0.84387 -0.01865 -0.06981 -0.05926 1.17440 0.81406 0.75368 0.55379 0.87162 0.86870 0.86861 0.20593 0.06309 0.16980 1.17440 0.81405 0.75406 0.55487 0.85316 0.88739 0.86750 0.10123 0.19088 0.18224 1.17446 0.81391 0.74027 0.72578 0.85049 0.91368 0.77667 0.18242 0.16130 -0.00032 1.17434 0.81403 0.75282 0.53854 0.80465 0.90731 0.91423 0.11115 0.10483 0.16757 1.17418 0.81433 0.72347 0.73426 0.90915 0.89060 0.93644 0.19899 0.17559 0.23935 1.17450 0.81398 0.75023 0.65025 0.82316 0.92086 0.79154 0.14472 0.03401 -0.00919 1.17438 0.81409 0.75618 0.51470 0.81494 0.88234 0.91915 0.12040 0.08915 0.11370 1.17437 0.81413 0.75348 0.52487 0.83858 0.90324 0.87566 0.20599 0.14827 -0.00427 0.48434 0.20736 0.50741 0.20967 0.50642 0.20722 0.51374 0.23961 0.51388 0.23802 0.50115 0.17230 0.50982 0.25891 0.50819 0.25858 0.50508 0.24916 0.50990 0.22922 0.51008 0.22536 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 Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.045866 -0.043298 0.965648 -0.517885 -0.510420 -0.565781 -0.072368 0.552733 -0.257089 -0.215134 0.450266 -0.343679 -0.379774 -0.338657 -0.289477 -0.796363 -0.094062 -0.199022 -0.234337 0.308301 0.282914 0.286364 0.246645 0.248101 0.326545 0.231273 0.233227 0.245759 0.260876 0.264560 0.00000 1.25175095e+00 2.62801170e+00 8.04086958e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1816 6.6797 2.0438 7.6759 -121.4717 -142.1439 -133.7062 4.6095 -3.4341 -4.3528 10.9689 -9.7033 -1.2656 4.6095 -3.4341 -4.3528 171.8841 100.7854 -16.2533 23.0613 50.8559 16.8655 46.1470 15.7500 3.6713 -18.2925 -4883.4567 -2318.3271 -1973.8769 155.5960 9.0295 125.8603 53.9096 25.2466 23.0607 -1100.4146 -1160.3088 -670.0271 46.3164 -47.2213 23.9314 0 -2024.0358421 4.237E-9 2.669E-5 8.1550722,-7.2141339,-0.9409382,3.4270843,-2.5531417,-3.2362152 C01 [X(C13H11Cl2N1O2S1)] 1.251751 2.6280117 0.804087 @ -0.000013826 0.000004277 -0.000005178 -0.000002717 -0.000003965 0.000008153 0.000052324 -0.000066094 -0.000017132 -0.000002289 0.000000727 0.000012590 -0.000017059 0.000006460 -0.000014114 -0.000055016 0.000111606 0.000020636 0.000014638 0.000056893 -0.000003880 0.000048192 -0.000114399 0.000092096 -0.000019824 -0.000015569 0.000002899 -0.000011042 -0.000045068 0.000002727 -0.000011775 -0.000005008 -0.000017253 0.000020019 0.000004490 -0.000003910 0.000000784 0.000023648 -0.000002920 0.000002293 0.000029875 -0.000023157 -0.000017437 0.000002987 -0.000019010 -0.000011335 -0.000024339 -0.000021217 0.000002646 -0.000017568 0.000017521 0.000019880 0.000005368 0.000039252 -0.000005188 0.000015989 -0.000017634 0.000000061 0.000005552 -0.000016931 0.000008895 0.000006699 -0.000001720 -0.000004189 -0.000003273 0.000000912 0.000001021 0.000004845 -0.000012135 -0.000000023 -0.000006685 -0.000004989 -0.000004001 0.000007777 0.000014497 0.000002714 0.000002603 -0.000016641 -0.000002682 0.000013868 -0.000011065 0.000002141 0.000001749 -0.000005945 0.000004312 0.000000661 0.000002755 -0.000001518 -0.000004107 0.000000793 305.1155999999998 AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000241735 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C13H11Cl2NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.1155999999998 0 1 AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11935.inp" -scrdir="/scratch/" chk=000241735-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 000241735 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 35 35 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000309 0.000066 0.075682 0.025475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.547713e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1777.7088840478 236 536 236 81 81 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 30 30 30 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 0 305.1155999999998 AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426790 0.000000 4.540935 5.861145 0.000000 5.054496 7.393846 1.621303 0.000000 5.708839 5.111122 1.619996 2.856028 0.000000 3.091270 5.228866 1.919170 2.764849 2.827821 0.000000 4.560705 6.167434 1.889231 2.862297 2.836737 3.070141 0.000000 2.808640 4.113780 2.874235 4.062734 3.373623 1.408101 3.471755 0.000000 4.544086 7.395587 2.834467 3.141959 4.094143 3.790205 1.405268 4.313032 0.000000 5.251480 5.524249 2.838437 4.103699 3.097159 3.871747 1.403795 3.829481 2.476824 0.000000 5.846939 7.531287 4.687264 5.433120 5.405178 5.572859 2.798040 5.551424 2.468447 2.468674 0.000000 5.227684 7.990519 4.145725 4.532186 5.221482 5.015558 2.407784 5.284122 1.410722 2.837444 1.421912 0.000000 5.843386 6.321777 4.149962 5.238407 4.494937 5.076747 2.407931 4.901589 2.837064 1.412886 1.419767 2.445402 0.000000 1.828406 4.598462 4.012000 5.037870 4.723566 2.483912 4.162499 1.425634 4.687242 4.478948 5.683207 5.421611 5.242840 0.000000 4.127525 2.781462 3.385457 4.812386 3.179806 2.451019 4.003183 1.426586 5.129559 3.931079 5.996527 6.014740 5.044736 2.442234 0.000000 6.942353 8.580228 6.204078 6.897492 6.872069 7.030144 4.314897 6.905861 3.854448 3.858632 1.517013 2.550734 2.554332 6.868297 7.312275 0.000000 4.605824 1.821017 4.695312 6.162989 4.419602 3.725395 4.977925 2.440971 6.056780 4.618522 6.482665 6.720797 5.476662 2.777461 1.402422 7.624956 0.000000 2.792573 4.099741 5.192110 6.362506 5.652342 3.771350 5.150155 2.477647 5.733373 5.139359 6.249429 6.248116 5.712375 1.403974 2.840855 7.257301 2.425805 0.000000 4.113647 2.786868 5.483052 6.855676 5.533874 4.269666 5.507924 2.862491 6.353423 5.201215 6.628683 6.857843 5.818679 2.434657 2.468543 7.624794 1.410870 1.413320 0.000000 2.566608 6.130722 2.413386 2.720567 3.659665 1.034324 3.351261 2.078313 3.684787 4.375642 5.687535 4.913274 5.443936 2.637953 3.357498 7.101956 4.514248 4.033616 4.814972 0.000000 4.461463 8.037599 2.943250 2.691955 4.418820 3.770039 2.179038 4.561370 1.094818 3.460751 3.467890 2.193288 3.931481 4.923063 5.557869 4.742406 6.599862 6.116001 6.875091 3.416336 0.000000 5.662696 4.703356 2.949081 4.413949 2.631842 3.911777 2.176631 3.725587 3.460136 1.094468 3.468136 3.931468 2.196152 4.568575 3.435835 4.748525 4.071411 5.103748 4.885524 4.630809 4.350904 0.000000 5.621125 9.004163 5.002542 5.125823 6.196356 5.780748 3.403967 6.114648 2.168093 3.933462 2.181687 1.096031 3.439443 6.112273 6.966034 2.752943 7.663718 6.949027 7.688749 5.514275 2.520637 5.027414 0.000000 6.609668 6.212225 5.007335 6.206926 5.082436 5.872926 3.403112 5.517024 3.932757 2.168937 2.180106 3.439871 1.095696 5.826157 5.424980 2.760682 5.632896 6.072045 5.972553 6.336668 5.027120 2.523082 4.347067 0.000000 4.984127 2.932756 3.137241 4.559709 2.463116 2.664230 4.056035 2.175892 5.316942 3.971369 6.277947 6.296710 5.226088 3.432249 1.093506 7.649960 2.187231 3.933911 3.463200 3.684911 5.727833 3.293119 7.294099 5.590162 0.000000 7.318036 8.270625 6.698233 7.583784 7.182663 7.432427 4.837850 7.117771 4.633650 4.092574 2.180321 3.451800 2.689832 7.038391 7.353326 1.103023 7.478863 7.227169 7.440043 7.610303 5.603045 4.806380 3.789762 2.460437 7.717606 0.000000 6.794757 9.150691 6.693395 7.269823 7.546019 7.328114 4.834883 7.200444 4.132384 4.593088 2.179150 2.754620 3.396533 6.972021 7.765153 1.104198 8.051248 7.348209 7.881799 7.260159 4.868430 5.546522 2.586202 3.703617 8.213254 1.787482 0.000000 7.851937 9.374600 6.662962 7.218769 7.274561 7.711849 4.808333 7.719599 4.293713 4.394458 2.171425 3.005836 3.145220 7.801810 8.098963 1.107045 8.495798 8.266856 8.601243 7.784961 5.110408 5.259015 3.059934 3.301904 8.326460 1.781606 1.779172 0.000000 2.912334 4.966479 6.098411 7.167632 6.681815 4.650766 5.905634 3.462919 6.300340 5.914958 6.680060 6.668685 6.307375 2.170009 3.934299 7.534637 3.423815 1.093534 2.179783 4.734538 6.646567 5.991210 7.247022 6.644929 5.027205 7.480974 7.481288 8.591741 0.000000 4.975274 2.921070 6.534407 7.934849 6.499720 5.362144 6.454230 3.955148 7.283103 6.009334 7.302777 7.662562 6.477825 3.429656 3.455090 8.156612 2.184388 2.182878 1.092702 5.892779 7.857705 5.655827 8.474958 6.481877 4.363331 7.845018 8.394930 9.158543 2.521231 0.000000 C13H11Cl2NO2S 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 0 305.1155999999998 AuxInfo=1/0/N:16,12,13,19,9,10,18,15,11,17,7,14,8,2,1,6,4,5,3/E:(2,3)(5,6)(17,18)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:30ClClSO1O1NC3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;s3;s3;s3;s3;s6;s7;s7;;s9s11;s10s11;s1s8;s8;s11;s2s15;s14;s17s18;s6;s9;s10;s12;s13;s15;s16;s16;s16;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3185812 0.1906477 0.1847738 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= 11026 NPrTT= 54385 LenC2= 9486 LenP2D= 29315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.95D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 220 221 221 221 224 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2023.37483037421 -2022.90141574154 0.473414632662 -2023.52984130819 -0.628425566646 -2023.63680703419 -0.106965726000 -2023.92414510254 -0.287338068352 -2023.96383745133 -0.039692348784 -2024.02545971128 -0.061622259958 -2024.03438069942 -0.008920988140 -2024.03538581223 -0.001005112811 -2024.03558730857 -0.000201496338 -2024.03559768103 -0.000010372452 -2024.03560056809 -0.000002887065 -2024.03577035881 -0.000169790721 -2024.03576984452 0.000000514296 -2024.03577037171 -0.000000527190 -2024.03577074454 -0.000000372834 -2024.03577082575 -0.000000081208 -2024.03577083833 -0.000000012586 -2024.03577083874 -0.000000000408 -2024.03577083882 -0.000000000074 -2024.03577083886 -0.000000000048 -2024.03577084 21 2.016945980594e+03 -8.330730177341e+03 2.512039541860e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727596. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.35D-14 1.08D-09 XBig12= 5.23D+02 1.38D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.35D-14 1.08D-09 XBig12= 1.41D+02 3.41D+00. 90 vectors produced by pass 2 Test12= 1.35D-14 1.08D-09 XBig12= 8.53D-01 1.36D-01. 90 vectors produced by pass 3 Test12= 1.35D-14 1.08D-09 XBig12= 1.01D-03 2.83D-03. 80 vectors produced by pass 4 Test12= 1.35D-14 1.08D-09 XBig12= 3.39D-07 3.59D-05. 15 vectors produced by pass 5 Test12= 1.35D-14 1.08D-09 XBig12= 3.49D-11 1.00D-06. 3 vectors produced by pass 6 Test12= 1.35D-14 1.08D-09 XBig12= 8.03D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 203.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.149 -27.907 198.706 16.433 0.040 185.933 405.767 -122.440 444.386 52.087 -13.768 415.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2340.200S 2018-01-19T06:53:47.000+01:00 -100.73040 -100.71381 -88.31478 -18.78221 -18.78205 -14.05008 -9.98999 -9.98707 -9.98563 -9.97324 -9.95239 -9.94850 -9.94738 -9.94567 -9.94065 -9.93920 -9.93862 -9.93677 -9.91633 -9.20925 -9.19280 -7.90577 -7.03487 -7.02131 -7.02109 -7.01870 -7.00482 -7.00437 -5.92573 -5.92371 -5.92308 -0.99206 -0.90038 -0.87701 -0.82334 -0.81993 -0.80653 -0.76212 -0.74455 -0.71376 -0.70585 -0.67834 -0.66739 -0.62388 -0.58706 -0.58434 -0.56818 -0.55115 -0.50763 -0.49339 -0.47382 -0.46411 -0.45349 -0.44037 -0.43890 -0.42031 -0.41834 -0.41241 -0.40728 -0.40558 -0.39937 -0.38418 -0.36791 -0.36646 -0.35510 -0.35039 -0.34792 -0.33458 -0.33351 -0.30550 -0.29765 -0.28198 -0.27918 -0.27627 -0.26497 -0.26365 -0.25768 -0.25589 -0.25024 -0.23691 -0.21633 -0.12066 -0.08970 -0.07394 -0.06661 -0.05614 -0.04208 -0.03126 -0.02521 -0.00894 0.00752 0.06179 0.06580 0.07289 0.08273 0.09107 0.10822 0.11307 0.12489 0.13143 0.13388 0.13870 0.15323 0.15505 0.15965 0.17253 0.17655 0.18464 0.19376 0.20155 0.21681 0.22041 0.23069 0.24449 0.25858 0.26699 0.27698 0.28694 0.29788 0.31165 0.31499 0.31618 0.32276 0.32713 0.33276 0.33838 0.34559 0.34724 0.35197 0.35881 0.36395 0.36583 0.37342 0.37792 0.38289 0.38866 0.38989 0.40188 0.40328 0.41405 0.42525 0.42834 0.43985 0.46326 0.47125 0.48936 0.49321 0.50058 0.50260 0.51019 0.53395 0.56756 0.57683 0.58481 0.59072 0.59604 0.60756 0.61424 0.63119 0.63826 0.65684 0.66006 0.66303 0.68223 0.68830 0.69914 0.70792 0.72898 0.73570 0.73635 0.77386 0.77902 0.78165 0.80384 0.83543 0.84303 0.86909 0.87764 0.88140 0.90082 0.92420 0.93514 0.95446 0.96289 0.98246 0.99720 1.00690 1.02251 1.02965 1.05587 1.06878 1.09738 1.10467 1.14735 1.15367 1.17067 1.18927 1.24583 1.28314 1.31810 1.36076 1.42542 1.43463 1.45882 1.57310 5.06098 5.07158 5.12184 5.85723 5.86529 5.88527 5.89306 5.90062 5.90422 7.38423 8.76374 8.83560 22.22724 22.26611 22.48786 22.50397 22.53894 22.55556 22.58567 22.61890 22.62605 22.64977 22.67355 22.74692 22.74802 31.49361 41.42013 41.43160 191.62652 217.66273 217.74117 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 Cl Cl S O O N C C C C C C C C C C C C C H H H H H H H H H H H -0.045866 -0.043312 0.965807 -0.517910 -0.510461 -0.565806 -0.072255 0.552677 -0.257316 -0.215185 0.450157 -0.343616 -0.379594 -0.338421 -0.289719 -0.796457 -0.094065 -0.199058 -0.234305 0.308326 0.282924 0.286390 0.246644 0.248087 0.326569 0.231293 0.233253 0.245785 0.260895 0.264540 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 19 Cl Cl S O O N C C C C C C C C C C C C C -0.045866 -0.043312 0.965807 -0.517910 -0.510461 -0.257480 -0.072255 0.552677 0.025608 0.071204 0.450157 -0.096972 -0.131507 -0.338421 0.036850 -0.086126 -0.094065 0.061836 0.030236 0.00000 1.07544584e+00 1.84290838e+00 2.13714006e+00 2.26149496e+02 -2.79074762e+01 1.98705669e+02 1.64331872e+01 4.00766473e-02 1.85932979e+02 -5.2402 -0.0019 -0.0009 0.0019 4.5439 9.4663 13.0561 18.7167 43.0193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1837 18.6027 42.9182 56.9616 70.8615 76.0856 90.4988 131.0611 138.3531 157.6992 185.6683 222.3877 236.0240 242.8496 288.4031 296.1998 304.6801 308.8817 345.5494 379.8942 400.2321 407.7676 434.7374 441.4615 469.5076 502.9640 513.6371 562.8093 578.6020 583.6955 620.1666 685.5737 703.1363 706.0734 767.5344 778.2309 798.6697 818.9989 826.9525 848.2293 884.9264 887.5039 934.3194 962.7926 963.8757 982.8039 988.4892 993.7457 1012.5457 1047.6837 1049.7989 1075.7947 1121.3830 1131.1120 1186.8342 1218.2928 1219.6338 1254.7626 1290.8988 1298.1712 1379.8240 1381.1600 1391.7297 1397.1731 1399.7741 1450.1194 1470.5637 1470.8984 1474.5437 1553.7001 1587.6831 1591.9180 1593.2151 2982.4623 3064.9866 3095.1035 3136.5994 3141.0754 3161.4014 3165.4937 3168.1377 3175.3709 3186.3964 3410.5370 9.8105 6.3925 4.1209 1.0491 8.4594 5.4054 9.7832 6.1302 5.4038 17.7057 14.2304 7.5864 9.9137 6.6641 5.8484 4.6978 8.0349 16.1646 4.9070 3.7978 7.7019 2.8865 7.2695 3.5265 4.9508 3.2116 2.9177 6.1219 6.0051 6.2145 6.9506 5.6357 3.6243 4.1377 2.0867 3.4176 1.3747 7.1390 1.3938 1.2428 5.7881 1.5179 1.3448 2.4968 1.9652 1.4421 2.9241 1.8914 6.7183 2.4478 1.5957 1.9115 1.2893 1.4636 1.1338 2.3670 1.9531 1.9042 1.4254 1.2619 5.1208 5.5562 3.0170 3.5173 1.2414 2.6639 1.3455 1.6367 1.0777 6.4874 7.9097 6.3851 6.3573 1.0388 1.0952 1.0999 1.0890 1.0896 1.0960 1.0892 1.0962 1.0935 1.0975 1.0755 0.0009 0.0013 0.0045 0.0020 0.0250 0.0184 0.0472 0.0620 0.0609 0.2594 0.2890 0.2211 0.3254 0.2316 0.2866 0.2428 0.4395 0.9087 0.3452 0.3229 0.7269 0.2828 0.8095 0.4049 0.6430 0.4787 0.4535 1.1425 1.1845 1.2475 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