Gaussian 09 GINC-KIMIK2070 CBGUSER 000018085 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 274.50879999999984 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10805.inp" -scrdir="/scratch/" chk=000018085.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018085 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 7 7 5 6 7 18 8 10 9 11 12 19 13 20 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.793 1.8148 1.8049 1.4914 1.5497 1.5862 1.1048 1.395 1.3949 1.3668 1.3668 1.3948 1.0859 1.3948 1.0851 1.3948 1.0866 1.3949 1.0746 1.3949 1.0861 1.3946 1.0861 1.3949 1.0862 1.395 1.0861 1.086 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 7 4 4 8 4 4 9 1 1 1 2 2 3 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 6 7 18 7 18 18 8 10 10 9 11 11 2 3 4 3 4 4 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 112.7479 115.6279 105.6615 116.3419 101.546 102.5681 119.9951 120.0118 119.9931 117.8849 117.8933 124.2218 106.3118 108.3013 114.3332 105.8803 109.2973 112.2201 120.0067 121.7885 118.2018 117.8908 122.4373 119.6719 119.9996 121.1832 118.8135 117.8852 126.4171 115.6927 119.9977 120.0188 119.9833 120.0003 119.9961 120.0037 120.0046 120.0085 119.9868 119.9931 120.0794 119.9273 119.9983 120.001 120.0007 120.0089 120.0004 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 1 2 3 1 2 3 1 2 3 12 19 12 19 14 21 14 21 13 20 13 20 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 28 47.3147 -132.7058 -89.9754 90.0042 157.3719 -22.6485 73.0506 -106.9689 -149.9825 29.998 -39.5575 140.423 60.0045 -59.0039 -176.1466 -75.7282 165.2634 48.1207 174.4426 55.4342 -61.7085 179.9896 0.6314 0.01 -179.3482 -179.9818 0.7251 -0.0022 -179.2954 179.9864 -0.0247 0.0072 179.9961 -179.9895 0.8602 -0.0103 -179.1606 -0.0138 -179.8676 179.3672 -0.4865 -0.0003 179.9781 -179.9895 -0.0112 -0.0019 -179.8564 179.308 -0.5466 0.0065 -179.8156 179.2477 -0.5744 0.0097 -179.9988 179.8635 -0.145 -0.003 179.9525 -179.9813 -0.0258 -0.0019 -179.9934 179.8527 -0.1388 -0.0002 -179.9557 179.8222 -0.1333 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 168 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8339 LenP2D= 26457. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.33D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00154 0.00792 0.01205 0.01591 0.01689 0.02142 0.02148 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02165 0.02176 0.02236 0.02253 0.02361 0.02425 0.04268 0.05480 0.06721 0.08659 0.09299 0.14329 0.15619 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16016 0.16059 0.17548 0.19689 0.21218 0.21900 0.22002 0.22022 0.22040 0.22449 0.23588 0.24023 0.25082 0.25414 0.25791 0.26326 0.26462 0.27692 0.32760 0.33058 0.33380 0.34921 0.35223 0.35259 0.35264 0.35268 0.35271 0.35276 0.35369 0.35452 0.35669 0.37680 0.42195 0.42472 0.42520 0.43711 0.46266 0.46380 0.46488 0.46539 0.46742 0.47785 0.50789 0.55173 RFO step: Lambda=-1.15705407D-06. 1 2 3 0.00201640 0.00000188 0.00000000 0.00000134 0.00000015 0.00000015 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 3.53190 3.55127 3.53625 2.91314 2.90782 2.93742 2.09423 2.67880 2.67821 2.68207 2.67708 2.66712 2.06768 2.66619 2.07339 2.66914 2.07149 2.67096 2.06675 2.67247 2.07037 2.67180 2.07035 2.67047 2.07021 2.66909 2.07069 2.07051 2.07018 1.95441 1.96984 1.86211 2.02227 1.85107 1.78388 2.12198 2.08511 2.07572 2.03445 2.17859 2.06911 1.86089 1.88819 1.99908 1.86470 1.91386 1.93122 2.10195 2.09350 2.08762 2.11264 2.08482 2.08572 2.10655 2.08808 2.08852 2.10244 2.10109 2.07945 2.10000 2.08893 2.09423 2.09484 2.09091 2.09743 2.09511 2.09140 2.09667 2.10465 2.08427 2.09426 2.08693 2.09805 2.09819 2.08266 2.09995 2.10056 0.78885 -2.32299 -1.53080 1.64054 2.80684 -0.30500 1.50426 -1.58778 -2.48550 0.70564 -0.52043 2.67071 0.97164 -1.11926 3.11134 -1.31450 2.87778 0.82520 2.96505 0.87415 -1.17844 -3.12759 -0.00176 -0.01559 3.11023 3.12353 -0.02525 0.01090 -3.13788 -3.09295 0.04371 0.00234 3.13900 3.09433 -0.06916 0.00319 3.12289 0.00916 -3.13902 -3.11672 0.01828 -0.00371 -3.13991 -3.14037 0.00661 0.00029 -3.14091 -3.13410 0.00787 -0.00740 3.13139 -3.12737 0.01142 0.00222 3.13736 -3.13276 0.00237 -0.00047 -3.13654 3.13571 -0.00036 -0.00692 3.14114 3.13429 -0.00084 0.00598 -3.14113 -3.13279 0.00328 0.00012 0.00009 -0.00005 -0.00009 0.00018 0.00041 0.00005 0.00004 0.00018 -0.00006 0.00047 0.00010 0.00003 0.00022 0.00003 0.00004 0.00003 0.00003 0.00003 0.00006 0.00003 -0.00004 0.00003 0.00009 0.00003 0.00019 0.00002 0.00003 0.00004 -0.00001 -0.00003 0.00002 0.00005 -0.00001 -0.00003 0.00011 -0.00001 -0.00009 -0.00001 0.00012 -0.00011 0.00000 0.00004 -0.00004 -0.00006 0.00001 0.00004 0.00005 0.00001 -0.00006 0.00007 -0.00001 -0.00006 0.00006 -0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00006 0.00000 0.00001 0.00005 0.00000 0.00001 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 0.00007 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00008 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00004 -0.00009 0.00000 0.00005 0.00005 -0.00006 0.00007 -0.00004 -0.00002 -0.00007 0.00015 -0.00007 -0.00007 0.00006 0.00003 0.00001 -0.00007 0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00002 -0.00003 0.00002 -0.00002 0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00008 -0.00002 -0.00011 0.00010 0.00000 -0.00067 -0.00070 -0.00071 -0.00074 -0.00072 -0.00075 0.00020 0.00032 0.00033 0.00018 0.00030 0.00031 0.00013 0.00025 0.00026 -0.00001 -0.00010 0.00008 -0.00001 0.00001 0.00001 -0.00008 -0.00008 -0.00001 -0.00005 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00006 -0.00003 -0.00006 0.00006 0.00002 -0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00004 0.00004 0.00002 -0.00002 0.00002 0.00002 0.00006 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00002 0.00006 0.00002 0.00002 0.00000 0.00004 0.00001 0.00027 0.00018 -0.00038 -0.00031 0.00044 0.00155 0.00013 -0.00004 0.00031 -0.00025 0.00075 0.00019 0.00005 0.00041 0.00003 0.00003 0.00002 0.00001 0.00001 0.00005 0.00003 -0.00016 0.00004 0.00013 0.00004 0.00033 0.00003 0.00005 0.00007 0.00022 0.00011 0.00012 -0.00008 -0.00033 -0.00010 0.00032 -0.00004 -0.00031 0.00023 -0.00003 -0.00020 0.00005 0.00022 -0.00021 -0.00025 0.00029 -0.00010 0.00016 0.00019 -0.00035 0.00014 0.00011 -0.00025 0.00021 -0.00006 -0.00015 0.00007 0.00019 -0.00027 0.00007 -0.00012 0.00005 0.00002 -0.00005 0.00003 -0.00001 -0.00002 0.00003 -0.00007 0.00018 -0.00012 -0.00012 0.00008 0.00004 0.00004 -0.00007 0.00003 -0.00013 0.00087 -0.00034 0.00067 -0.00034 0.00066 0.00319 0.00305 0.00351 0.00337 0.00313 0.00299 0.00171 0.00158 0.00177 0.00134 0.00121 0.00140 0.00184 0.00171 0.00190 0.00025 0.00061 -0.00075 -0.00039 -0.00002 0.00011 0.00095 0.00108 -0.00042 0.00012 -0.00028 0.00026 0.00026 0.00014 0.00010 -0.00002 0.00007 0.00015 -0.00029 -0.00022 0.00034 -0.00006 -0.00020 -0.00061 -0.00048 -0.00042 -0.00061 -0.00055 0.00002 0.00004 0.00013 0.00015 0.00042 0.00002 0.00034 -0.00006 -0.00021 -0.00040 0.00019 0.00000 -0.00021 0.00019 -0.00027 0.00013 0.00003 0.00023 0.00002 0.00021 0.00036 0.00024 -0.00031 -0.00030 0.00047 0.00151 0.00013 -0.00001 0.00033 -0.00021 0.00083 0.00019 0.00005 0.00041 0.00005 0.00003 0.00004 -0.00001 0.00004 0.00007 0.00004 -0.00015 0.00005 0.00015 0.00005 0.00035 0.00004 0.00006 0.00008 0.00026 0.00002 0.00012 -0.00003 -0.00028 -0.00016 0.00039 -0.00008 -0.00033 0.00016 0.00012 -0.00027 -0.00002 0.00029 -0.00018 -0.00024 0.00022 -0.00006 0.00017 0.00019 -0.00035 0.00019 0.00009 -0.00027 0.00023 -0.00008 -0.00015 0.00010 0.00013 -0.00024 0.00007 -0.00014 0.00007 0.00001 -0.00007 0.00006 -0.00001 -0.00003 0.00005 -0.00007 0.00016 -0.00010 -0.00013 0.00008 0.00004 0.00004 -0.00008 0.00004 -0.00012 0.00079 -0.00036 0.00056 -0.00025 0.00067 0.00253 0.00235 0.00280 0.00263 0.00241 0.00224 0.00191 0.00190 0.00210 0.00152 0.00152 0.00171 0.00197 0.00196 0.00216 0.00024 0.00051 -0.00067 -0.00039 -0.00001 0.00012 0.00087 0.00100 -0.00043 0.00008 -0.00026 0.00025 0.00029 0.00011 0.00010 -0.00008 0.00004 0.00008 -0.00023 -0.00019 0.00032 -0.00010 -0.00019 -0.00061 -0.00045 -0.00043 -0.00058 -0.00056 0.00000 0.00000 0.00017 0.00017 0.00039 0.00004 0.00035 0.00000 -0.00022 -0.00038 0.00021 0.00004 -0.00019 0.00016 -0.00021 0.00015 0.00006 0.00022 0.00006 0.00022 3.53227 3.55152 3.53594 2.91285 2.90828 2.93893 2.09437 2.67879 2.67854 2.68186 2.67791 2.66730 2.06773 2.66660 2.07344 2.66917 2.07153 2.67095 2.06680 2.67254 2.07042 2.67165 2.07039 2.67061 2.07026 2.66945 2.07072 2.07057 2.07026 1.95468 1.96987 1.86223 2.02224 1.85079 1.78372 2.12237 2.08503 2.07539 2.03461 2.17872 2.06884 1.86087 1.88848 1.99889 1.86446 1.91408 1.93116 2.10212 2.09369 2.08727 2.11283 2.08490 2.08545 2.10678 2.08801 2.08838 2.10254 2.10122 2.07921 2.10007 2.08880 2.09430 2.09485 2.09084 2.09749 2.09510 2.09137 2.09672 2.10458 2.08444 2.09416 2.08680 2.09813 2.09823 2.08270 2.09987 2.10060 0.78873 -2.32220 -1.53116 1.64110 2.80660 -0.30433 1.50679 -1.58543 -2.48270 0.70826 -0.51802 2.67294 0.97355 -1.11736 3.11344 -1.31298 2.87929 0.82691 2.96702 0.87611 -1.17627 -3.12735 -0.00125 -0.01626 3.10984 3.12352 -0.02513 0.01177 -3.13688 -3.09339 0.04379 0.00208 3.13925 3.09462 -0.06905 0.00329 3.12281 0.00920 -3.13894 -3.11696 0.01809 -0.00338 -3.14001 -3.14056 0.00600 -0.00015 -3.14134 -3.13468 0.00731 -0.00740 3.13139 -3.12720 0.01159 0.00262 3.13739 -3.13241 0.00237 -0.00069 -3.13692 3.13592 -0.00031 -0.00711 3.14130 3.13408 -0.00070 0.00604 -3.14091 -3.13273 0.00350 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000469 0.000070 0.009073 0.002016 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.165128e-06 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 1 2 3 4 4 4 4 5 5 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 7 7 7 5 6 7 18 8 10 9 11 12 19 13 20 14 21 15 22 16 23 17 24 16 25 17 26 27 28 1.869 1.8793 1.8713 1.5416 1.5388 1.5544 1.1082 1.4176 1.4172 1.4193 1.4166 1.4114 1.0942 1.4109 1.0972 1.4124 1.0962 1.4134 1.0937 1.4142 1.0956 1.4139 1.0956 1.4131 1.0955 1.4124 1.0958 1.0957 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 5 5 5 6 6 7 4 4 8 4 4 9 1 1 1 2 2 3 5 5 12 6 6 13 5 5 14 6 6 15 8 8 16 9 9 17 10 10 16 11 11 17 12 12 14 13 13 15 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 17 17 17 6 7 18 7 18 18 8 10 10 9 11 11 2 3 4 3 4 4 12 19 19 13 20 20 14 21 21 15 22 22 16 23 23 17 24 24 16 25 25 17 26 26 14 27 27 15 28 28 111.9797 112.8637 106.6908 115.8676 106.0585 102.2088 121.5803 119.4681 118.9301 116.5654 124.8243 118.5515 106.6212 108.1855 114.5388 106.8394 109.6563 110.651 120.4331 119.949 119.6118 121.0452 119.4511 119.5031 120.6967 119.6384 119.6637 120.4611 120.3834 119.1438 120.3213 119.6869 119.9907 120.0254 119.8001 120.1738 120.0411 119.8284 120.1305 120.5875 119.42 119.9923 119.572 120.2094 120.2175 119.3279 120.3181 120.3533 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 6 6 7 7 18 18 5 5 7 7 18 18 5 5 5 6 6 6 18 18 18 4 4 10 10 4 4 8 8 4 4 11 11 4 4 9 9 5 5 19 19 6 6 20 20 5 5 21 21 6 6 22 22 8 8 23 23 9 9 24 24 10 10 25 25 11 11 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 8 10 8 10 8 10 9 11 9 11 9 11 1 2 3 1 2 3 1 2 3 12 19 12 19 14 21 14 21 13 20 13 20 15 22 15 22 16 23 16 23 17 24 17 24 16 25 16 25 17 26 17 26 14 27 14 27 15 28 15 28 12 27 12 27 13 28 13 45.1977 -133.0975 -87.7085 93.9963 160.8202 -17.475 86.188 -90.9731 -142.4088 40.43 -29.8186 153.0203 55.671 -64.1291 178.2667 -75.3155 164.8845 47.2803 169.8849 50.0849 -67.5194 -179.1975 -0.1008 -0.8934 178.2033 178.9652 -1.4469 0.6245 -179.7875 -177.2133 2.5047 0.1338 179.8517 177.2918 -3.9624 0.1826 178.9283 0.5246 -179.8527 -178.5751 1.0476 -0.2123 -179.9035 -179.9301 0.3787 0.0169 -179.961 -179.571 0.4511 -0.424 179.4156 -179.1851 0.6545 0.1273 179.7573 -179.4942 0.1358 -0.027 -179.7105 179.6631 -0.0205 -0.3962 179.9738 179.5816 -0.0484 0.3429 -179.9737 -179.4958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.50879999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.887176 0.000000 2.916265 2.888486 0.000000 2.841578 2.777052 2.817620 0.000000 3.331977 3.222491 4.192126 1.491441 0.000000 3.543302 4.209595 3.219108 1.549687 2.532461 0.000000 1.792963 1.814751 1.804869 1.586226 2.605190 2.664421 0.000000 3.475995 4.262100 5.033423 2.500140 1.395006 2.989018 3.430566 0.000000 4.889633 5.171260 4.243405 2.500174 3.167204 1.366783 3.849972 3.647953 0.000000 4.350035 3.327830 4.979577 2.500224 1.394858 3.690219 3.430936 2.416009 4.032970 0.000000 3.258332 4.761798 3.230278 2.500282 3.459853 1.366781 2.979067 3.534809 2.416073 4.771519 0.000000 4.569881 5.161043 6.349584 3.781901 2.416116 4.319469 4.661986 1.394791 4.776548 2.789826 4.879990 0.000000 5.816615 6.452988 5.106652 3.781966 4.437687 2.365868 4.983789 4.649224 1.394849 5.365318 2.789841 5.712113 0.000000 5.265261 4.420897 6.306948 3.781920 2.415944 4.831295 4.662186 2.789626 5.076735 1.394840 5.838390 2.415993 6.308762 0.000000 4.532285 6.129792 4.301932 3.782042 4.651059 2.365842 4.346383 4.560957 2.789748 5.940460 1.394900 5.798855 2.416019 6.936409 0.000000 5.357599 5.227385 6.894829 4.281257 2.789815 5.085469 5.168925 2.415878 5.389721 2.416055 5.883101 1.394857 6.459255 1.394915 6.876288 0.000000 5.670077 6.859755 5.131071 4.281210 5.048986 2.731523 5.183825 5.036028 2.415744 6.188430 2.416080 6.167044 1.394609 7.139208 1.395045 7.130003 0.000000 3.730906 2.808535 2.922759 1.104784 2.081961 2.075436 2.121161 3.339073 2.534383 2.530985 3.233536 4.475956 3.884808 3.910317 4.373151 4.701610 4.630443 0.000000 3.207882 4.692027 4.920901 2.737630 2.172859 2.780289 3.503995 1.085929 3.590810 3.411770 2.912086 2.134539 4.358706 3.875136 3.818950 3.387489 4.454548 3.738244 0.000000 5.429343 5.176482 4.696589 2.711853 3.123730 2.153263 4.182179 3.824820 1.085103 3.620671 3.401561 4.780189 2.149784 4.618534 3.874838 5.118774 3.396811 2.390769 4.058246 0.000000 4.752052 3.060356 4.816778 2.727620 2.167022 4.000026 3.503659 3.408569 4.244736 1.086632 5.173348 3.876246 5.622574 2.141808 6.352879 3.392607 6.540769 2.324495 4.325074 3.684227 0.000000 2.472491 4.498688 2.984667 2.776082 3.692137 2.183323 2.703428 3.670894 3.416352 5.030015 1.074646 4.998698 3.862241 6.067307 2.097713 6.054401 3.358841 3.652223 2.958658 4.327828 5.464488 0.000000 5.084074 6.074089 7.110966 4.652771 3.400437 4.983604 5.460543 2.154221 5.439458 3.875888 5.332629 1.086064 6.192802 3.400092 6.099139 2.153904 6.492724 5.436206 2.451387 5.555667 4.962294 5.392153 0.000000 6.861503 7.296174 6.031458 4.652636 5.187263 3.355369 5.938203 5.419733 2.154045 5.944574 3.875920 6.345574 1.086079 6.799411 3.400265 6.978316 2.153909 4.594129 5.225018 2.474987 6.140836 4.948131 6.812972 0.000000 6.167248 4.929876 7.044088 4.652865 3.400301 5.758220 5.462126 3.875790 5.901431 2.154240 6.833886 3.400201 7.146794 1.086166 7.934198 2.154078 8.070687 4.594832 4.961268 5.304595 2.461820 7.078948 4.296932 7.548955 0.000000 4.842826 6.784017 4.789054 4.653651 5.509949 3.355927 4.969966 5.284264 3.875853 6.848882 2.155001 6.483261 3.399706 7.811314 1.086109 7.653768 2.153515 5.318846 4.409631 4.960941 7.298920 2.405353 6.659886 4.296449 8.837815 0.000000 6.305998 6.174924 7.963200 5.367260 3.875819 6.135303 6.219786 3.400033 6.376603 3.400183 6.901702 2.154041 7.382818 2.154091 7.840783 1.086003 8.056796 5.764695 4.279440 6.067267 4.286149 7.058892 2.480635 7.835009 2.480795 8.589250 0.000000 6.639834 7.929035 6.068485 5.367396 6.101124 3.817709 6.235568 6.003057 3.400084 7.228768 3.400344 7.062414 2.153963 8.130013 2.154253 8.056629 1.086186 5.692287 5.366785 4.293017 7.587994 4.244847 7.292588 2.480808 9.055134 2.479848 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-13.3576 40.3860 -6.6548 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 0 274.50879999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005680 0.000000 3.029529 3.011785 0.000000 2.884873 2.813006 2.823065 0.000000 3.281301 3.273371 4.239235 1.541570 0.000000 3.553319 4.236479 3.165609 1.538750 2.553397 0.000000 1.869003 1.879252 1.871305 1.554413 2.579672 2.621270 0.000000 3.386179 4.340224 5.067755 2.583549 1.417558 3.040509 3.422190 0.000000 4.953465 5.178988 4.113034 2.517048 3.313423 1.419290 3.809668 3.880117 0.000000 4.341166 3.397581 5.093341 2.556283 1.417246 3.726521 3.449831 2.441672 4.163087 0.000000 3.407917 5.000773 3.441884 2.619986 3.465028 1.416649 3.160481 3.457045 2.437875 4.813418 0.000000 4.479541 5.252870 6.409578 3.878639 2.455260 4.388763 4.672992 1.411377 5.044794 2.818210 4.791645 0.000000 5.943066 6.518254 5.057255 3.836187 4.559879 2.463813 5.014621 4.845820 1.410887 5.462576 2.824214 5.933125 0.000000 5.244219 4.510522 6.433225 3.863501 2.459145 4.890693 4.697620 2.824177 5.265434 1.412449 5.848177 2.443268 6.445956 0.000000 4.729978 6.375912 4.522033 3.902043 4.671540 2.456579 4.537843 4.515505 2.811676 5.974337 1.413411 5.722268 2.439301 6.932713 0.000000 5.303873 5.329093 7.001065 4.384653 2.843399 5.163479 5.203218 2.450982 5.643924 2.447547 5.843713 1.414209 6.656733 1.413149 6.830202 0.000000 5.856414 7.036485 5.234944 4.385397 5.127716 2.850322 5.316037 5.119725 2.446615 6.254894 2.454456 6.238570 1.413858 7.199351 1.412423 7.197647 0.000000 3.777427 2.775978 2.964001 1.108219 2.141474 2.130569 2.091156 3.431956 2.559371 2.586338 3.426269 4.580089 3.956034 3.988045 4.562599 4.806427 4.781938 0.000000 3.113922 4.766754 4.902854 2.795072 2.180673 2.800710 3.480468 1.094170 3.791060 3.436190 2.760875 2.171479 4.544910 3.918117 3.729526 3.438672 4.524157 3.809398 0.000000 5.452248 5.077099 4.457732 2.680639 3.326946 2.179341 4.059261 4.158516 1.097189 3.806751 3.433169 5.188912 2.172354 4.910735 3.908852 5.514015 3.437565 2.302272 4.343871 0.000000 4.761652 3.096928 4.937190 2.745595 2.178707 4.015802 3.513478 3.436205 4.302617 1.096186 5.252334 3.914385 5.666413 2.174666 6.418049 3.438410 6.600281 2.333553 4.344661 3.740233 0.000000 2.608085 4.763317 3.289755 2.867414 3.615465 2.184104 2.914987 3.457080 3.436444 5.012033 1.093679 4.769557 3.917653 5.996166 2.167833 5.899980 3.437205 3.825728 2.643690 4.347281 5.511186 0.000000 4.981791 6.174445 7.156857 4.755324 3.444725 5.058751 5.474408 2.173465 5.730124 3.913787 5.206886 1.095594 6.441717 3.437317 5.984325 2.179284 6.560670 5.549067 2.494695 5.999339 5.009968 5.105751 0.000000 6.983589 7.311977 5.927864 4.690889 5.333014 3.451986 5.938056 5.676080 2.174232 6.053349 3.919758 6.649184 1.095580 6.972421 3.435414 7.245035 2.180920 4.625228 5.476730 2.495707 6.169284 5.013208 7.166165 0.000000 6.166033 5.020645 7.192095 4.731567 3.448434 5.818825 5.509552 3.919659 6.071799 2.175881 6.862037 3.438351 7.264601 1.095507 7.939784 2.179758 8.123522 4.663839 5.013561 5.566216 2.499881 7.038153 4.346014 7.692508 0.000000 5.072278 7.086564 5.099949 4.788368 5.504911 3.443977 5.211870 5.171079 3.907388 6.863104 2.172544 6.314576 3.434588 7.762586 1.095760 7.530231 2.177831 5.532760 4.242850 5.004572 7.366854 2.484305 6.424353 4.344994 8.803916 0.000000 6.255541 6.287514 8.080360 5.480296 3.939067 6.223858 6.265504 3.443818 6.649340 3.441602 6.854960 2.181693 7.595325 2.180825 7.779851 1.095669 8.120749 5.878436 4.342526 6.494188 4.344197 6.891557 2.513153 8.128558 2.514496 8.436891 0.000000 6.850983 8.121482 6.195799 5.480575 6.182729 3.945809 6.387033 6.088313 3.441064 7.291292 3.447461 7.128740 2.182391 8.179655 2.181475 8.112992 1.095492 5.851165 5.445157 4.343546 7.645071 4.339750 7.354917 2.517527 9.093696 2.513767 8.986753 0.000000 0.3943156 0.3294019 0.2294647 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= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 9316 NPrTT= 45537 LenC2= 8308 LenP2D= 26263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.00D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1918.95580145578 -1918.10902067740 0.846780778382 -1919.11556082789 -1.006540150488 -1919.19274649224 -0.077185664356 -1919.22501439317 -0.032267900927 -1919.23652586610 -0.011511472934 -1919.23776269932 -0.001236833215 -1919.23834588035 -0.000583181032 -1919.23837274499 -0.000026864638 -1919.23837758487 -0.000004839887 -1919.23837913567 -0.000001550793 -1919.23837999075 -0.000000855086 -1919.23837973322 0.000000257534 -1919.23838023992 -0.000000506696 -1919.23838025582 -0.000000015906 -1919.23838025661 -0.000000000793 -1919.23838025682 -0.000000000201 -1919.23838025680 0.000000000014 -1919.23838025680 0.000000000005 -1919.23838026 19 1.913656639811e+03 -7.645685948163e+03 2.255902430280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.01636992e-03 9.61641726e-01 1.62881907e-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 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005036617 0.000304215 -0.033608492 -0.023848813 -0.010193085 0.013399613 0.025316475 -0.008778637 0.009919525 0.022742207 -0.013223869 0.022249563 0.004317794 -0.007382764 -0.006886029 -0.057751455 -0.047862987 -0.006373796 -0.003494195 0.029345233 0.012589441 0.000406470 0.004866113 -0.012685482 0.010774053 0.022234517 0.017671283 -0.005785947 0.000068886 0.009691241 0.032959085 0.008289032 -0.024639611 -0.000168482 0.004929602 -0.008717057 0.003141073 0.011431197 0.009829914 -0.008152592 0.000420238 0.007245009 0.010291031 0.000998826 -0.008607310 -0.011159586 0.006879881 -0.002707214 0.012402861 0.006688676 -0.003266210 -0.003224890 -0.007535960 0.003516427 0.006928972 -0.001398037 -0.000908353 -0.005820896 -0.000478752 0.004557294 0.002549148 -0.004573325 0.004300059 -0.008616690 -0.009337060 -0.002324797 -0.000255096 0.003456490 -0.005551155 0.002096761 0.004808841 0.004171761 -0.004895654 0.000111477 0.004207440 0.004286661 -0.001258860 -0.005097318 -0.005640336 0.003709064 -0.001314284 0.005638659 0.003481050 -0.000661464 0.057751455 0.013591791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1919.25939747226 -1919.26072343428 -0.001325962019 -1919.26072384406 -0.000000409785 -1919.26072808856 -0.000004244499 -1919.26081029095 -0.000082202387 -1919.26081063673 -0.000000345784 -1919.26081049359 0.000000143144 -1919.26081097422 -0.000000480631 -1919.26081101108 -0.000000036866 -1919.26081101233 -0.000000001244 -1919.26081101246 -0.000000000128 -1919.26081101248 -0.000000000024 -1919.26081101 12 1.912477773168e+03 -7.588854081637e+03 2.228205470115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904980. IVT= 161166 IEndB= 161166 NGot= 402653184 MDV= 127857253 LenX= 127857253 LenY= 127810156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.722521 -100.718944 -100.718255 -10.081714 -9.957068 -9.931445 -9.929938 -9.914194 -9.914094 -9.913738 -9.913451 -9.913117 -9.912906 -9.912811 -9.912217 -9.911740 -9.911423 -9.201455 -9.197717 -9.197109 -7.027826 -7.024240 -7.023596 -7.013343 -7.012977 -7.009574 -7.009200 -7.008868 -7.008718 -0.858505 -0.793545 -0.781406 -0.761822 -0.757912 -0.733608 -0.683366 -0.681953 -0.679413 -0.648139 -0.568975 -0.559066 -0.550133 -0.546744 -0.518257 -0.476348 -0.467816 -0.445900 -0.433693 -0.431135 -0.411511 -0.407609 -0.404047 -0.394359 -0.382341 -0.379142 -0.372461 -0.355609 -0.333850 -0.326704 -0.324479 -0.312687 -0.310159 -0.306234 -0.302933 -0.295616 -0.285105 -0.275304 -0.274457 -0.264148 -0.239108 -0.232681 -0.231242 -0.220876 -0.093247 -0.057146 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-0.40673 -0.43542 0.52325 0.23427 0.22060 0.63550 -0.32730 -0.15569 -0.35311 0.20124 -0.43747 0.58308 0.22650 -2.38548 -2.44577 -0.59006 -0.10318 0.96826 -0.18745 -0.99899 -0.24144 -0.53629 0.32233 0.33550 0.21554 0.29612 -0.44926 -0.36671 -0.21565 0.20066 0.25110 0.22329 0.48163 0.23250 -0.02658 -0.70559 0.34500 -0.40314 -0.08503 0.32583 0.55810 0.18094 -0.48902 -0.03374 0.34196 0.38178 0.66138 -2.20702 -0.92453 1.37604 -1.44535 0.27029 -1.07933 2.45971 1.51062 0.36112 -0.31684 -0.62465 -1.88320 -0.01028 0.00614 -0.00827 0.02315 -0.02574 0.02918 0.02507 0.02062 0.01332 0.00967 0.01978 0.03727 -0.05301 -0.09039 0.02248 -0.05880 -0.08196 -0.04703 0.04540 0.00291 -0.01319 0.05276 -0.04916 0.01803 0.04228 0.02124 0.00185 0.00378 0.00707 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74387 1.22396 0.97504 1.01046 1.09512 0.90783 1.80255 1.80296 1.78119 0.22714 0.22705 0.22945 0.92278 0.92827 0.64398 0.92563 0.94910 0.51186 0.74387 1.22397 0.97499 1.01067 1.09452 0.90709 1.79008 1.79823 1.79835 0.22854 0.22766 0.22774 0.75954 0.86603 0.86674 0.67769 0.86281 0.84510 0.74387 1.22396 0.97496 1.01083 1.09506 0.90508 1.78733 1.79804 1.80123 0.22883 0.22761 0.22733 0.72388 0.86426 0.90538 0.61454 0.85413 0.90062 1.17431 0.81388 0.71807 0.66426 0.89122 0.81415 0.92517 0.09985 -0.04783 0.24814 1.17440 0.81392 0.75284 0.39367 0.86247 0.81724 0.89751 -0.09962 0.07983 -0.20915 1.17440 0.81393 0.75254 0.41263 0.84387 0.83218 0.90123 -0.06056 0.03756 -0.20568 1.17499 0.81352 0.71901 1.01766 0.72842 0.86945 0.73659 0.22191 0.18028 0.20839 1.17439 0.81397 0.75474 0.55415 0.91315 0.80459 0.89357 0.13617 0.15561 0.15556 1.17439 0.81403 0.75268 0.55403 0.87544 0.83424 0.90252 0.14723 0.15651 0.20153 1.17440 0.81402 0.75416 0.55493 0.88678 0.81683 0.90583 0.08581 0.20473 0.22255 1.17437 0.81401 0.75163 0.55014 0.87001 0.84893 0.89929 0.10064 0.19826 0.17423 1.17441 0.81412 0.75535 0.52623 0.88511 0.81346 0.90734 0.01087 0.19580 0.14921 1.17442 0.81413 0.75558 0.52556 0.86457 0.83821 0.90192 0.07626 0.18819 0.08751 1.17441 0.81414 0.75553 0.52184 0.89967 0.80791 0.89832 0.13366 0.15128 0.06773 1.17441 0.81412 0.75534 0.53094 0.86912 0.82806 0.90712 0.10862 0.11584 0.13740 1.17443 0.81416 0.75636 0.53828 0.90183 0.81231 0.88580 0.13197 0.20014 0.02267 1.17442 0.81416 0.75553 0.53814 0.88074 0.83596 0.88547 0.17181 0.17045 0.01524 0.50834 0.21922 0.51635 0.22739 0.51624 0.25505 0.51616 0.24455 0.51439 0.22787 0.51581 0.25629 0.51582 0.25614 0.51588 0.25529 0.51594 0.25618 0.51565 0.25334 0.51563 0.25331 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 Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H 0.091762 0.096394 0.113056 -0.301228 0.516874 0.497898 -0.670232 -0.355913 -0.412593 -0.420042 -0.381506 -0.231911 -0.226347 -0.224491 -0.240993 -0.237956 -0.241930 0.272442 0.256259 0.228708 0.239292 0.257735 0.227900 0.228034 0.228833 0.227881 0.231008 0.231065 0.00000 1.41291554e-02 1.08022529e+00 1.69039739e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0359 2.7457 0.4297 2.7793 -110.9550 -126.4366 -111.0658 0.1563 -3.3780 -0.7880 5.1975 -10.2841 5.0867 0.1563 -3.3780 -0.7880 -0.9643 186.9651 -1.8155 7.6072 97.2524 -1.9919 2.2186 64.6069 -0.4670 12.2686 -3124.5332 -2736.7508 -847.1821 -37.0154 -91.1379 -26.6521 44.6668 -22.7149 49.8765 -917.4000 -658.5271 -575.9300 0.1114 31.2565 -10.0888 0 -1919.260811 8.606E-9 1.163E-4 3.8641843,-7.6460021,3.7818178,0.1161749,-2.5114682,-0.5858731 C01 [X(C14H11Cl3)] 0.0141292 1.0802253 0.1690397 @ -0.000031117 0.000006678 -0.000123359 -0.000064161 -0.000051925 0.000030808 -0.000082454 -0.000008277 0.000033551 -0.000208904 0.000383296 0.000124650 0.000285586 -0.000222911 -0.000080897 -0.000181205 0.000079205 0.000372367 0.000138775 -0.000349230 -0.000049217 0.000000122 0.000011912 0.000086641 -0.000168291 -0.000151618 -0.000130230 -0.000116581 0.000060997 0.000036535 0.000253526 0.000053545 -0.000310842 -0.000030631 0.000039722 -0.000033729 0.000230942 0.000093440 -0.000048687 -0.000005418 -0.000022883 0.000082664 -0.000054871 -0.000131195 -0.000167768 -0.000051992 0.000038261 -0.000041324 0.000001601 0.000080663 0.000163556 0.000038623 -0.000026319 0.000044290 0.000002136 0.000021282 -0.000036807 0.000010604 0.000008094 0.000032755 0.000017611 0.000005259 0.000040551 -0.000000184 -0.000006527 -0.000043504 0.000013853 0.000018736 -0.000014532 -0.000000255 0.000016851 0.000017884 -0.000020524 -0.000011371 0.000029756 0.000021352 0.000011073 -0.000020418 -0.000027651 0.000024614 0.000012036 0.000029508 0.000028630 -0.000006731 274.50879999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000018085 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H11Cl3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.50879999999984 0 1 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29843.inp" -scrdir="/scratch/" chk=000018085-Freq.chk nprocshared=4 mem=3GB #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 000018085 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 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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| 0.000425 0.000129 0.026579 0.008934 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.620662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1528.9100309420 216 488 216 73 73 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 28 28 28 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 0 274.50879999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.005680 0.000000 3.029529 3.011785 0.000000 2.884873 2.813005 2.823065 0.000000 3.281301 3.273371 4.239235 1.541570 0.000000 3.553319 4.236478 3.165609 1.538751 2.553397 0.000000 1.869003 1.879252 1.871305 1.554413 2.579672 2.621269 0.000000 3.386179 4.340224 5.067755 2.583549 1.417558 3.040509 3.422190 0.000000 4.953466 5.178989 4.113035 2.517049 3.313423 1.419290 3.809668 3.880117 0.000000 4.341165 3.397581 5.093342 2.556284 1.417247 3.726521 3.449831 2.441672 4.163088 0.000000 3.407917 5.000773 3.441884 2.619987 3.465028 1.416649 3.160481 3.457045 2.437875 4.813418 0.000000 4.479540 5.252870 6.409577 3.878639 2.455260 4.388763 4.672992 1.411377 5.044794 2.818209 4.791645 0.000000 5.943066 6.518254 5.057256 3.836187 4.559879 2.463813 5.014621 4.845819 1.410887 5.462577 2.824213 5.933125 0.000000 5.244219 4.510521 6.433225 3.863500 2.459145 4.890694 4.697620 2.824176 5.265434 1.412448 5.848177 2.443268 6.445956 0.000000 4.729978 6.375911 4.522033 3.902044 4.671540 2.456578 4.537843 4.515505 2.811675 5.974337 1.413411 5.722268 2.439300 6.932713 0.000000 5.303874 5.329093 7.001066 4.384653 2.843400 5.163479 5.203218 2.450982 5.643924 2.447547 5.843714 1.414210 6.656733 1.413149 6.830202 0.000000 5.856414 7.036484 5.234943 4.385398 5.127716 2.850322 5.316037 5.119725 2.446614 6.254895 2.454456 6.238570 1.413857 7.199351 1.412423 7.197647 0.000000 3.777427 2.775978 2.964000 1.108218 2.141474 2.130569 2.091156 3.431956 2.559372 2.586339 3.426269 4.580088 3.956034 3.988045 4.562599 4.806427 4.781938 0.000000 3.113921 4.766753 4.902853 2.795072 2.180674 2.800710 3.480467 1.094170 3.791060 3.436190 2.760875 2.171479 4.544909 3.918117 3.729526 3.438673 4.524157 3.809398 0.000000 5.452248 5.077099 4.457733 2.680640 3.326946 2.179342 4.059261 4.158516 1.097190 3.806751 3.433170 5.188912 2.172355 4.910735 3.908852 5.514016 3.437565 2.302273 4.343871 0.000000 4.761653 3.096928 4.937190 2.745595 2.178707 4.015803 3.513478 3.436205 4.302618 1.096187 5.252334 3.914385 5.666413 2.174667 6.418049 3.438411 6.600281 2.333553 4.344662 3.740233 0.000000 2.608085 4.763317 3.289755 2.867414 3.615466 2.184104 2.914987 3.457080 3.436444 5.012033 1.093679 4.769557 3.917653 5.996166 2.167832 5.899981 3.437205 3.825728 2.643689 4.347282 5.511186 0.000000 4.981790 6.174445 7.156857 4.755325 3.444725 5.058751 5.474408 2.173465 5.730125 3.913787 5.206886 1.095595 6.441717 3.437317 5.984325 2.179285 6.560670 5.549067 2.494695 5.999340 5.009968 5.105750 0.000000 6.983588 7.311976 5.927863 4.690888 5.333013 3.451986 5.938055 5.676080 2.174231 6.053349 3.919758 6.649183 1.095580 6.972420 3.435414 7.245035 2.180920 4.625228 5.476729 2.495707 6.169283 5.013207 7.166165 0.000000 6.166033 5.020645 7.192095 4.731567 3.448433 5.818825 5.509552 3.919658 6.071799 2.175881 6.862037 3.438351 7.264600 1.095507 7.939784 2.179759 8.123521 4.663838 5.013561 5.566215 2.499881 7.038153 4.346014 7.692507 0.000000 5.072278 7.086564 5.099948 4.788368 5.504912 3.443977 5.211870 5.171079 3.907388 6.863105 2.172544 6.314576 3.434588 7.762586 1.095761 7.530231 2.177832 5.532760 4.242849 5.004572 7.366854 2.484305 6.424353 4.344994 8.803916 0.000000 6.255541 6.287514 8.080360 5.480297 3.939068 6.223859 6.265504 3.443819 6.649341 3.441602 6.854961 2.181694 7.595325 2.180825 7.779852 1.095669 8.120750 5.878436 4.342526 6.494189 4.344197 6.891558 2.513154 8.128558 2.514496 8.436891 0.000000 6.850983 8.121482 6.195800 5.480575 6.182729 3.945809 6.387034 6.088313 3.441064 7.291293 3.447461 7.128740 2.182392 8.179655 2.181476 8.112992 1.095492 5.851166 5.445157 4.343547 7.645072 4.339750 7.354916 2.517527 9.093696 2.513767 8.986753 0.000000 C14H11Cl3 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 0 274.50879999999984 AuxInfo=1/0/N:16,17,12,14,13,15,8,10,9,11,5,6,4,7,1,2,3/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:28ClClClCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s1s2s3s4;s5;s6;s5;s6;s8;s9;s10;s11;s12s14;s13s15;s4;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3943156 0.3294019 0.2294647 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= 9316 NPrTT= 45537 LenC2= 8308 LenP2D= 26263. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 9.00D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 213 213 213 213 213 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1919.00423936099 -1917.14203127027 1.862208090719 -1918.98864793842 -1.846616668154 -1919.24776388496 -0.259115946539 -1919.24277122062 0.004992664347 -1919.25900533261 -0.016234111989 -1919.26058091831 -0.001575585703 -1919.26079916152 -0.000218243213 -1919.26080643024 -0.000007268723 -1919.26084532827 -0.000038898026 -1919.26084446534 0.000000862929 -1919.26084587897 -0.000001413631 -1919.26084635956 -0.000000480585 -1919.26084640547 -0.000000045909 -1919.26084641070 -0.000000005237 -1919.26084641085 -0.000000000148 -1919.26084641088 -0.000000000029 -1919.26084641088 0.000000000005 -1919.26084641 18 1.912477738458e+03 -7.588854010325e+03 2.228205394514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905332. IVT= 161518 IEndB= 161518 NGot= 402653184 MDV= 127856901 LenX= 127856901 LenY= 127809804 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752319. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.20D-14 1.15D-09 XBig12= 3.69D+02 6.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.20D-14 1.15D-09 XBig12= 5.80D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 1.20D-14 1.15D-09 XBig12= 5.20D-01 1.29D-01. 84 vectors produced by pass 3 Test12= 1.20D-14 1.15D-09 XBig12= 3.28D-04 1.57D-03. 69 vectors produced by pass 4 Test12= 1.20D-14 1.15D-09 XBig12= 8.37D-08 2.91D-05. 11 vectors produced by pass 5 Test12= 1.20D-14 1.15D-09 XBig12= 9.73D-12 2.89D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.15D-09 XBig12= 1.91D-15 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.171 3.962 148.708 12.772 -6.950 156.683 373.142 6.656 250.515 43.219 -20.670 351.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1872S 2017-04-27T15:51:58.000+02:00 -100.72252 -100.71894 -100.71826 -10.08171 -9.95706 -9.93144 -9.92994 -9.91420 -9.91409 -9.91374 -9.91345 -9.91312 -9.91290 -9.91281 -9.91222 -9.91174 -9.91143 -9.20146 -9.19772 -9.19711 -7.02783 -7.02424 -7.02360 -7.01335 -7.01298 -7.00957 -7.00920 -7.00887 -7.00872 -0.85851 -0.79355 -0.78141 -0.76182 -0.75791 -0.73361 -0.68337 -0.68195 -0.67941 -0.64814 -0.56897 -0.55907 -0.55013 -0.54674 -0.51826 -0.47636 -0.46782 -0.44590 -0.43369 -0.43114 -0.41151 -0.40761 -0.40405 -0.39436 -0.38234 -0.37914 -0.37246 -0.35561 -0.33385 -0.32670 -0.32448 -0.31269 -0.31016 -0.30623 -0.30294 -0.29561 -0.28511 -0.27531 -0.27446 -0.26415 -0.23910 -0.23268 -0.23124 -0.22087 -0.09325 -0.05715 -0.05221 -0.04477 -0.04206 -0.04199 -0.03187 0.08091 0.08342 0.08777 0.09110 0.11024 0.11831 0.12449 0.12854 0.13272 0.13751 0.14587 0.15577 0.16358 0.16976 0.18771 0.19000 0.20626 0.21155 0.22358 0.23556 0.24818 0.25237 0.26733 0.27086 0.27392 0.28060 0.30369 0.31069 0.31512 0.32297 0.32910 0.33348 0.34393 0.34598 0.35366 0.35693 0.36179 0.36481 0.36968 0.37454 0.38219 0.39206 0.39901 0.40454 0.41051 0.41638 0.42220 0.42913 0.43466 0.45374 0.45554 0.47173 0.48244 0.49268 0.50069 0.50963 0.52270 0.54106 0.55723 0.58262 0.59736 0.60986 0.61091 0.62120 0.62472 0.63373 0.64007 0.65086 0.66186 0.66601 0.68588 0.69972 0.71238 0.72498 0.74616 0.74908 0.77136 0.77564 0.79488 0.83451 0.87595 0.89253 0.90010 0.90839 0.91739 0.92656 0.93104 0.96373 0.97317 0.98727 1.00044 1.03488 1.04988 1.06589 1.07837 1.11653 1.13564 1.15314 1.18867 1.20385 1.27094 1.27523 1.35099 1.37906 1.41634 1.50161 1.50882 5.86352 5.86559 5.87906 5.89308 5.90881 5.91117 5.92643 5.93500 5.93718 8.61661 8.74992 8.77950 22.27200 22.37784 22.44890 22.54744 22.54819 22.55157 22.56613 22.63614 22.65387 22.67781 22.67901 22.68420 22.76842 22.78142 217.49810 217.63628 217.66699 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 Cl Cl Cl C C C C C C C C C C C C C C H H H H H H H H H H H 0.091673 0.096376 0.113084 -0.301216 0.516897 0.497898 -0.670102 -0.356014 -0.412665 -0.419943 -0.381521 -0.231896 -0.226313 -0.224511 -0.241004 -0.237981 -0.241943 0.272461 0.256233 0.228728 0.239272 0.257728 0.227879 0.228022 0.228848 0.227903 0.231034 0.231074 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 Cl Cl C C C C C C C C C C C C C C 0.091673 0.096376 0.113084 -0.028755 0.516897 0.497898 -0.670102 -0.099782 -0.183937 -0.180671 -0.123793 -0.004017 0.001709 0.004337 -0.013101 -0.006947 -0.010870 0.00000 1.09059381e-01 -1.06263801e+00 -2.34157208e-01 2.10170699e+02 3.96227116e+00 1.48708218e+02 1.27721241e+01 -6.94963475e+00 1.56683273e+02 -7.9607 -3.9822 -0.0018 0.0007 0.0031 10.9014 27.5747 42.9365 61.4775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3747 42.9218 61.4285 64.0786 81.0764 124.9999 185.0480 192.1327 222.0404 226.6050 244.4148 269.8508 280.9662 290.4569 356.1275 402.1504 404.8604 474.9265 484.8121 581.6899 587.5833 609.4981 616.3570 628.3822 698.3337 704.2679 705.1170 716.6885 753.9425 783.0001 825.0055 849.9142 855.5029 869.4113 923.1607 930.0728 975.3646 981.6475 989.2573 991.4000 996.3016 999.0469 1014.2363 1029.1517 1036.1223 1084.3313 1092.1411 1172.7949 1174.2407 1180.3538 1193.3485 1199.2325 1203.3290 1242.6086 1301.3705 1333.8832 1345.4898 1384.0817 1387.0193 1440.4329 1441.6316 1481.4844 1484.3346 1593.6351 1594.7805 1609.4575 1613.1953 3002.3902 3118.2626 3124.8613 3130.0587 3132.1776 3143.2891 3144.8591 3157.2968 3158.7109 3169.0181 3169.7431 4.0164 6.2775 5.8232 5.7088 7.3169 7.6092 13.3212 10.8847 8.2854 5.4809 4.9225 11.1147 8.6620 8.1425 20.2943 2.8320 2.8054 3.6278 4.4007 6.5583 5.3825 5.3889 6.4983 6.8005 3.1715 1.8782 2.8559 3.3731 2.0066 2.3316 4.0385 1.2663 1.2515 3.8183 1.4857 1.4693 1.4017 1.4088 5.2052 5.8765 1.3800 1.3261 5.0859 2.2299 2.4221 1.6361 1.6247 1.1940 1.0661 2.1281 1.1134 1.2670 1.8138 1.6282 1.3865 1.2581 1.2623 6.3292 6.8801 2.1871 2.1313 2.2168 2.2091 6.0282 6.0314 6.0661 6.0385 1.0823 1.0874 1.0854 1.0869 1.0880 1.0928 1.0927 1.0956 1.0957 1.1006 1.0996 0.0018 0.0068 0.0129 0.0138 0.0283 0.0700 0.2688 0.2367 0.2407 0.1658 0.1733 0.4769 0.4029 0.4047 1.5165 0.2699 0.2709 0.4821 0.6094 1.3075 1.0949 1.1795 1.4545 1.5821 0.9113 0.5489 0.8366 1.0208 0.6720 0.8422 1.6195 0.5389 0.5397 1.7005 0.7460 0.7488 0.7857 0.7999 3.0013 3.4030 0.8071 0.7798 3.0824 1.3916 1.5320 1.1334 1.1418 0.9676 0.8661 1.7469 0.9342 1.0736 1.5474 1.4812 1.3835 1.3189 1.3464 7.1436 7.7985 2.6736 2.6098 2.8667 2.8677 9.0202 9.0379 9.2581 9.2587 5.7479 6.2294 6.2445 6.2737 6.2889 6.3614 6.3673 6.4349 6.4410 6.5124 6.5090 0.0386 0.0560 0.4406 0.0356 0.0609 0.2818 0.2188 0.4830 1.2967 1.7863 0.6875 1.0764 0.9983 1.1359 0.2959 0.2922 0.2613 5.2612 0.1759 51.3665 59.1962 47.2563 3.8761 35.8437 68.7108 19.7843 67.1612 106.7144 47.5794 9.4701 29.4404 0.9340 0.0833 10.3251 1.4343 6.3642 0.1312 0.3234 4.5551 1.3490 0.3227 0.4150 10.9939 10.3568 18.8126 3.3534 23.2575 0.6416 0.2375 1.4533 2.4745 0.5676 1.5445 4.2856 3.4569 4.0004 4.2238 0.2736 0.2539 18.2040 2.4459 17.8563 18.6502 2.8278 0.3995 4.3626 3.6509 4.4908 6.2987 2.5784 1.0064 2.1196 23.5395 23.4063 28.1264 20.7432 14.2477 16.3581 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.02 -0.02 0.02 -0.01 -0.03 0.02 -0.05 -0.03 -0.01 -0.03 0.01 -0.02 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.00 0.04 0.13 0.19 -0.08 -0.02 -0.02 0.03 -0.11 -0.18 0.08 -0.05 0.03 0.06 0.15 0.23 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