Gaussian 09 GINC-KIMIK2028 CBGUSER 000224414 EM64L-G09RevD.01 2-Dec-2017 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 281.60709999999983 0 1 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10023.inp" -scrdir="/scratch/" chk=000224414.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 000224414 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 20 10 9 18 11 19 16 17 16 8 15 8 9 10 11 13 12 14 15 16 14 21 22 23 20 24 25 26 27 28 29 30 31 32 33 34 1.7024 1.3879 1.4523 1.3677 1.4505 1.3787 1.4727 1.2089 1.3943 1.3205 1.4334 1.4273 1.4371 1.4381 1.3863 1.3808 1.3954 1.4418 1.4774 1.4026 1.0906 1.0917 1.1029 1.5126 1.1038 1.1036 1.0973 1.0938 1.0923 1.0943 1.0969 1.0943 1.097 1.0985 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 11 16 8 8 8 9 6 6 7 2 2 7 1 1 7 3 3 8 10 10 15 9 9 14 11 11 13 6 6 12 4 4 5 4 4 4 20 20 24 2 2 2 26 26 27 3 3 3 29 29 30 17 17 17 32 32 33 2 3 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 17 15 9 10 10 7 11 11 7 13 13 7 12 12 8 14 14 15 16 16 14 21 21 13 22 22 12 23 23 5 12 12 20 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 114.5004 121.0616 116.436 119.5134 118.1523 117.0434 124.8036 121.5231 119.4611 119.0158 119.157 118.8282 121.7921 120.2585 119.1174 120.6223 128.2838 111.2215 120.494 118.2383 122.2875 119.4735 120.1107 119.9382 119.94 120.4157 119.1455 120.4369 123.0448 118.0788 118.8764 121.0811 109.4729 129.4442 103.6983 107.4942 107.6293 113.7236 113.7885 109.9541 101.7553 109.9769 110.4195 111.0814 111.3524 111.8217 110.393 100.9658 110.2864 111.7209 111.2832 111.7588 111.1431 111.5699 111.4202 107.9116 107.8653 106.7208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 9 9 9 19 19 11 11 11 17 17 16 16 16 15 15 8 8 9 9 10 10 8 8 10 10 8 8 9 9 6 6 7 7 2 2 7 7 1 1 7 7 3 3 8 8 10 10 16 16 10 10 15 15 9 9 21 21 4 4 4 24 24 24 25 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 9 9 18 18 18 11 11 19 19 19 16 16 17 17 17 8 8 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 20 20 20 20 20 7 13 26 27 28 8 14 29 30 31 5 12 20 24 25 7 11 12 23 6 11 6 11 2 13 2 13 1 12 1 12 3 14 3 14 14 21 14 21 15 16 15 16 13 22 13 22 6 23 6 23 4 5 4 5 11 22 11 22 32 33 34 32 33 34 32 33 34 -107.9732 77.3496 179.9579 62.1462 -61.7276 -2.0541 178.256 -60.5042 -178.8119 62.8817 -0.3086 -179.8693 179.518 -59.7509 58.6483 0.5905 -179.4206 0.5705 -179.527 178.4888 -1.5002 -1.2414 178.7696 -172.906 1.6073 6.8014 -178.6854 -178.739 0.7689 1.5507 -178.9414 0.9318 -179.4036 -179.079 0.5856 173.7922 -4.9972 -0.7385 -179.5279 179.8036 0.0958 0.2902 -179.4177 -179.9745 -0.473 0.3079 179.8095 -1.017 179.0813 178.6993 -1.2024 -168.8403 11.6469 11.4553 -168.0574 -0.2441 -179.7392 178.5452 -0.9499 178.8685 -60.6366 58.5342 62.4397 -177.0654 -57.8946 -64.5089 55.986 175.1568 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 204 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 10051 LenP2D= 31794. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.88D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00009 0.00259 0.00376 0.00606 0.00826 0.01060 0.01409 0.01661 0.01686 0.01788 0.01871 0.01881 0.01954 0.02022 0.02079 0.02093 0.02117 0.02128 0.02145 0.02186 0.02294 0.03216 0.05482 0.05599 0.05697 0.05833 0.06602 0.09976 0.10076 0.10574 0.10726 0.11162 0.13502 0.14254 0.15767 0.15986 0.15998 0.16000 0.16002 0.16008 0.16025 0.16045 0.16067 0.16271 0.16761 0.16920 0.21919 0.22494 0.23263 0.23950 0.24527 0.24625 0.24944 0.24997 0.25047 0.25877 0.26192 0.27883 0.30206 0.31120 0.32106 0.33270 0.33288 0.33430 0.33812 0.33903 0.33988 0.34032 0.34054 0.34305 0.34322 0.34392 0.34535 0.34649 0.34736 0.35412 0.35882 0.37696 0.37945 0.38296 0.38833 0.40122 0.40993 0.43869 0.45084 0.45725 0.46055 0.47583 0.47820 0.49600 0.50951 0.56390 0.67123 0.69539 0.76575 0.94286 RFO step: Lambda=-5.26486477D-07. 1 2 0.00083307 0.00000047 0.00000859 0.00000859 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 3.42679 2.66673 2.78881 2.62634 2.78704 2.65020 2.82723 2.36540 2.61829 2.51988 2.78606 2.72389 2.73041 2.73284 2.65049 2.65411 2.65803 2.71867 2.82974 2.66352 2.06886 2.06638 2.06635 2.88149 2.08784 2.08871 2.07917 2.09154 2.09350 2.07980 2.08264 2.08161 2.08857 2.08541 2.08480 2.01163 2.18372 2.01738 2.07905 2.06134 2.01560 2.20618 2.13451 2.05786 2.09073 2.13961 2.04758 2.09413 2.10862 2.05468 2.11920 2.22329 1.97658 2.08326 2.05155 2.17664 2.05427 2.12806 2.05960 2.09530 2.10872 2.05937 2.11505 2.16610 2.05044 2.06664 2.14071 1.91839 2.22339 1.86273 1.88717 1.89021 1.96682 1.96795 1.88604 1.84232 1.93361 1.93598 1.91540 1.91984 1.91557 1.94216 1.80276 1.94218 1.94067 1.89817 1.93730 1.91445 1.93823 1.93616 1.89002 1.89117 1.89254 -1.76970 1.43753 -3.04506 1.16580 -0.96617 0.05955 -3.09429 -1.10132 3.09828 1.01866 0.00504 -3.09931 -3.13273 -1.01249 1.02719 0.01776 -3.13736 0.00368 -3.13508 3.11181 -0.01601 -0.01814 3.13723 -3.06912 0.00514 0.05941 3.13367 3.09831 -0.00241 -0.03052 -3.13124 0.01566 -3.11303 -3.13911 0.01539 3.08436 -0.03485 0.00661 -3.11260 -3.08026 0.10333 0.02167 -3.07792 -3.13417 -0.00344 -0.00374 3.12699 -0.02338 3.11535 3.07922 -0.06523 -2.61649 0.56457 0.56717 -2.53496 -0.00752 -3.13790 3.11124 -0.01914 3.13630 -1.05837 1.04765 1.06739 -3.12728 -1.02126 -1.07361 1.01491 3.12093 0.00009 -0.00001 -0.00009 -0.00002 0.00000 -0.00003 0.00000 0.00006 -0.00002 0.00003 0.00006 0.00001 0.00001 0.00005 -0.00005 -0.00004 -0.00002 -0.00003 -0.00011 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00014 0.00013 0.00001 0.00001 -0.00005 -0.00004 0.00009 0.00000 0.00000 0.00000 0.00008 -0.00011 0.00004 0.00011 -0.00014 0.00003 0.00008 -0.00008 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 -0.00006 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00013 -0.00013 -0.00007 -0.00004 -0.00004 0.00019 -0.00024 -0.00024 0.00005 -0.00014 -0.00004 -0.00021 -0.00005 -0.00014 0.00015 -0.00007 0.00014 0.00031 0.00000 -0.00007 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00005 -0.00015 0.00006 0.00001 -0.00010 -0.00002 0.00001 0.00002 0.00134 0.00004 0.00014 0.00020 0.00007 -0.00001 -0.00006 -0.00026 0.00028 -0.00002 -0.00133 0.00124 -0.00004 -0.00048 0.00028 0.00024 0.00016 -0.00002 -0.00014 -0.00032 0.00020 0.00011 -0.00016 0.00050 -0.00038 0.00014 -0.00007 -0.00010 -0.00001 0.00009 -0.00009 -0.00020 -0.00018 0.00043 -0.00004 0.00005 0.00005 -0.00007 -0.00004 0.00005 0.00019 -0.00074 0.00054 0.00011 -0.00019 0.00010 0.00000 0.00011 0.00002 -0.00024 0.00006 0.00004 0.00024 -0.00003 0.00001 -0.00004 -0.00005 -0.00014 -0.01348 -0.01160 0.00425 0.00440 0.00442 -0.00906 -0.00816 0.00554 0.00576 0.00564 0.00031 -0.00112 -0.00132 -0.00139 -0.00128 0.00029 0.00042 0.00286 0.00121 -0.00333 -0.00347 -0.00418 -0.00431 0.00579 0.00393 0.00673 0.00487 0.00739 0.00520 0.00647 0.00428 0.00151 0.00055 0.00163 0.00068 -0.00353 -0.00243 -0.00162 -0.00052 -0.00462 -0.00444 -0.00252 -0.00233 0.00092 -0.00033 0.00174 0.00049 -0.00178 -0.00011 -0.00195 -0.00028 -0.00466 -0.00615 -0.00446 -0.00595 -0.00132 -0.00003 -0.00241 -0.00112 0.00006 0.00014 -0.00004 0.00007 0.00015 -0.00003 0.00008 0.00016 -0.00002 -0.00002 0.00015 0.00000 0.00002 0.00003 -0.00024 0.00029 0.00031 -0.00007 0.00020 0.00007 0.00020 0.00000 0.00017 -0.00018 0.00008 -0.00014 -0.00034 -0.00009 0.00007 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00006 0.00017 -0.00005 -0.00002 0.00010 0.00003 -0.00002 -0.00003 -0.00142 0.00006 -0.00012 -0.00026 -0.00014 -0.00004 0.00018 0.00028 -0.00028 0.00000 0.00129 -0.00125 0.00005 0.00060 -0.00040 -0.00026 -0.00014 -0.00002 0.00015 0.00032 -0.00013 -0.00018 0.00016 -0.00052 0.00037 -0.00019 0.00007 0.00013 -0.00001 -0.00014 0.00014 0.00019 0.00019 -0.00044 0.00003 -0.00010 -0.00006 0.00006 0.00011 -0.00005 -0.00018 0.00079 -0.00051 -0.00011 0.00017 -0.00015 0.00000 -0.00015 -0.00001 0.00026 -0.00009 0.00000 -0.00029 0.00006 -0.00003 0.00005 0.00003 0.00018 0.01228 0.01058 -0.00514 -0.00532 -0.00532 0.00851 0.00764 -0.00514 -0.00536 -0.00527 -0.00017 0.00141 0.00050 0.00053 0.00039 -0.00017 -0.00021 -0.00266 -0.00126 0.00313 0.00317 0.00384 0.00388 -0.00517 -0.00347 -0.00597 -0.00427 -0.00688 -0.00494 -0.00610 -0.00416 -0.00164 -0.00072 -0.00167 -0.00076 0.00310 0.00222 0.00139 0.00052 0.00440 0.00429 0.00254 0.00243 -0.00063 0.00038 -0.00142 -0.00041 0.00151 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-0.00090 -0.00055 -0.00052 0.00040 0.00040 0.00037 0.00014 0.00029 -0.00081 -0.00086 -0.00089 0.00012 0.00020 0.00020 -0.00005 -0.00021 -0.00029 -0.00034 -0.00042 0.00063 0.00045 0.00078 0.00059 0.00051 0.00026 0.00037 0.00012 -0.00013 -0.00017 -0.00005 -0.00008 -0.00041 -0.00020 -0.00023 -0.00002 -0.00023 -0.00015 0.00002 0.00010 0.00028 0.00004 0.00032 0.00008 -0.00027 -0.00002 -0.00035 -0.00009 0.00036 0.00053 0.00044 0.00061 -0.00016 0.00008 -0.00038 -0.00013 -0.00031 -0.00032 -0.00025 -0.00024 -0.00024 -0.00017 -0.00028 -0.00029 -0.00022 3.42690 2.66675 2.78874 2.62632 2.78703 2.65014 2.82729 2.36547 2.61826 2.51993 2.78611 2.72388 2.73036 2.73287 2.65046 2.65412 2.65802 2.71863 2.82965 2.66352 2.06887 2.06637 2.06636 2.88148 2.08785 2.08869 2.07916 2.09154 2.09352 2.07981 2.08263 2.08161 2.08858 2.08539 2.08479 2.01155 2.18382 2.01739 2.07901 2.06129 2.01557 2.20626 2.13455 2.05783 2.09072 2.13957 2.04757 2.09417 2.10873 2.05456 2.11921 2.22331 1.97653 2.08329 2.05156 2.17670 2.05420 2.12808 2.05959 2.09529 2.10868 2.05937 2.11508 2.16610 2.05039 2.06669 2.14071 1.91840 2.22338 1.86271 1.88711 1.89021 1.96681 1.96801 1.88604 1.84232 1.93365 1.93601 1.91540 1.91982 1.91552 1.94217 1.80272 1.94219 1.94069 1.89813 1.93734 1.91441 1.93826 1.93614 1.89002 1.89116 1.89259 -1.77091 1.43650 -3.04595 1.16488 -0.96707 0.05899 -3.09481 -1.10092 3.09868 1.01903 0.00518 -3.09902 -3.13354 -1.01335 1.02631 0.01788 -3.13716 0.00388 -3.13513 3.11160 -0.01630 -0.01847 3.13681 -3.06849 0.00559 0.06019 3.13427 3.09882 -0.00215 -0.03015 -3.13112 0.01553 -3.11320 -3.13916 0.01530 3.08395 -0.03504 0.00638 -3.11262 -3.08049 0.10318 0.02169 -3.07782 -3.13388 -0.00339 -0.00342 3.12707 -0.02365 3.11533 3.07888 -0.06532 -2.61612 0.56510 0.56761 -2.53436 -0.00768 -3.13781 3.11086 -0.01927 3.13599 -1.05869 1.04740 1.06715 -3.12752 -1.02144 -1.07389 1.01462 3.12071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000034 0.004019 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.096200e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 6 6 7 7 7 8 9 10 11 12 12 13 13 14 15 17 17 17 18 18 18 19 19 19 20 20 20 10 9 18 11 19 16 17 16 8 15 8 9 10 11 13 12 14 15 16 14 21 22 23 20 24 25 26 27 28 29 30 31 32 33 34 1.8134 1.4112 1.4758 1.3898 1.4748 1.4024 1.4961 1.2517 1.3855 1.3335 1.4743 1.4414 1.4449 1.4462 1.4026 1.4045 1.4066 1.4387 1.4974 1.4095 1.0948 1.0935 1.0935 1.5248 1.1048 1.1053 1.1002 1.1068 1.1078 1.1006 1.1021 1.1015 1.1052 1.1036 1.1032 -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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 9 11 16 8 8 8 9 6 6 7 2 2 7 1 1 7 3 3 8 10 10 15 9 9 14 11 11 13 6 6 12 4 4 5 4 4 4 20 20 24 2 2 2 26 26 27 3 3 3 29 29 30 17 17 17 32 32 33 2 3 4 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 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 17 15 9 10 10 7 11 11 7 13 13 7 12 12 8 14 14 15 16 16 14 21 21 13 22 22 12 23 23 5 12 12 20 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 115.258 125.118 115.5871 119.1207 118.1062 115.4853 126.4047 122.2986 117.9069 119.7899 122.5905 117.318 119.9848 120.8149 117.7243 121.4212 127.3849 113.2496 119.362 117.5451 124.7121 117.7011 121.9291 118.0065 120.0519 120.8206 117.9932 121.1832 124.1085 117.4814 118.4099 122.6538 109.9157 127.3909 106.7263 108.1267 108.3011 112.6908 112.755 108.0622 105.5571 110.7876 110.9236 109.7441 109.9988 109.7541 111.2778 103.2903 111.2786 111.1923 108.757 110.9992 109.6901 111.0522 110.934 108.2901 108.3563 108.4347 -DE/DX = -0.0001|-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 = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 18 18 9 9 9 19 19 11 11 11 17 17 16 16 16 15 15 8 8 9 9 10 10 8 8 10 10 8 8 9 9 6 6 7 7 2 2 7 7 1 1 7 7 3 3 8 8 10 10 16 16 10 10 15 15 9 9 21 21 4 4 4 24 24 24 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 9 9 18 18 18 11 11 19 19 19 16 16 17 17 17 8 8 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 20 20 20 20 20 20 20 20 7 13 26 27 28 8 14 29 30 31 5 12 20 24 25 7 11 12 23 6 11 6 11 2 13 2 13 1 12 1 12 3 14 3 14 14 21 14 21 15 16 15 16 13 22 13 22 6 23 6 23 4 5 4 5 11 22 11 22 32 33 34 32 33 34 32 33 -101.3964 82.3643 -174.4689 66.7955 -55.3574 3.4118 -177.2897 -63.1008 177.5185 58.3652 0.2888 -177.5776 -179.4921 -58.0113 58.8539 1.0176 -179.7576 0.2106 -179.627 178.2936 -0.917 -1.0391 179.7503 -175.8476 0.2947 3.4039 179.5462 177.5201 -0.1381 -1.7485 -179.4067 0.8971 -178.3634 -179.8579 0.8816 176.7208 -1.9966 0.3788 -178.3386 -176.4862 5.9202 1.2418 -176.3519 -179.5745 -0.1969 -0.214 179.1636 -1.3396 178.4966 176.4264 -3.7374 -149.9136 32.3475 32.4962 -145.2427 -0.4306 -179.7882 178.2611 -1.0965 179.6967 -60.6402 60.0257 61.1569 -179.18 -58.5141 -61.5131 58.15 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.685487 0.000000 6.493698 5.540622 0.000000 4.361573 6.511202 6.948094 0.000000 2.791477 5.394136 7.601293 2.254558 0.000000 4.519499 4.889806 2.974586 3.974721 4.832180 0.000000 2.725672 2.427703 3.781422 4.768063 4.428051 2.467515 0.000000 4.028508 3.719353 2.525014 4.861775 5.151039 1.394332 1.433375 0.000000 3.124121 1.387921 4.160144 6.103049 5.443988 3.745478 1.427288 2.454025 0.000000 1.702441 2.927358 4.969359 3.630809 2.999694 2.817406 1.437111 2.448060 2.538486 0.000000 5.199662 4.187957 1.367659 6.251865 6.574896 2.446360 2.474338 1.438088 2.804533 3.767091 0.000000 2.663200 4.304203 5.189471 2.332725 2.431819 2.428771 2.448153 2.793610 3.781890 1.380796 4.231613 0.000000 4.509023 2.388230 3.596612 7.217541 6.766823 4.229322 2.458415 2.835428 1.386292 3.798532 2.428217 4.905427 0.000000 5.382053 3.673824 2.280197 7.281678 7.252085 3.722773 2.841934 2.460062 2.416614 4.277634 1.395416 5.085793 1.402602 0.000000 3.995526 5.096847 4.293969 2.659078 3.670372 1.320463 2.795229 2.345591 4.218956 2.422698 3.652403 1.441848 5.031741 4.804959 0.000000 3.007861 5.288872 6.624697 1.378674 1.208901 3.751197 3.821027 4.269161 5.041508 2.503770 5.706770 1.477436 6.265655 6.545192 2.521505 0.000000 5.294269 7.688102 8.408990 1.472703 2.673481 5.436272 6.146806 6.326764 7.428249 4.903646 7.722822 3.706460 8.603822 8.733499 4.123136 2.424342 0.000000 3.209906 1.452317 6.344728 7.253978 5.884275 5.796522 3.395437 4.643351 2.389011 3.761909 5.033300 5.103519 3.096268 4.402272 5.964819 5.956375 8.347806 0.000000 6.994612 6.538695 1.450458 6.510887 7.572490 2.744615 4.435354 3.009462 5.169523 5.335497 2.453849 5.170902 4.868514 3.652001 3.971225 6.475764 7.913288 7.387245 0.000000 6.617708 8.844536 8.741080 2.347746 4.134068 5.854664 7.058284 6.962483 8.419730 5.973980 8.267630 4.655435 9.482641 9.416590 4.635234 3.645343 1.512616 9.587803 8.011601 0.000000 5.116195 2.615566 4.444310 8.203283 7.580715 5.319706 3.442972 3.925918 2.149520 4.684499 3.414040 5.881111 1.090644 2.164200 6.100435 7.184318 9.557866 3.048915 5.798944 10.492918 0.000000 6.445926 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74383 1.22401 0.97498 1.00829 1.10169 0.90362 1.80411 1.78418 1.80056 0.22614 0.22811 0.22729 0.95296 0.69565 0.89747 0.86543 0.52673 0.91496 1.13228 0.85944 0.93814 0.90832 1.36594 0.97895 1.10821 0.46647 0.17217 0.35489 1.13227 0.85940 0.94290 0.88810 1.18292 0.97249 1.29987 0.36831 0.13722 0.46714 1.13235 0.85931 0.94715 0.89098 1.01539 1.16910 1.25535 0.20319 0.33967 0.46885 1.13245 0.85919 0.97346 0.84349 1.26155 1.13183 1.01706 0.36817 0.25045 0.36533 1.15968 0.83030 0.88062 0.75079 0.95540 1.15461 0.83849 -0.12584 0.26090 0.29783 1.17425 0.81376 0.74958 0.39772 0.90819 0.91917 0.81490 -0.19003 -0.15362 0.21782 1.17430 0.81381 0.75530 0.40946 0.89280 0.88919 0.82076 -0.00321 0.18740 0.24298 1.17434 0.81383 0.76505 0.32503 0.94608 0.78488 0.83710 -0.04276 -0.05437 0.19465 1.17434 0.81367 0.74217 0.75820 0.95891 0.84174 0.79854 0.09122 -0.02932 0.25292 1.17438 0.81384 0.77367 0.30011 0.94364 0.79922 0.81433 0.00382 -0.07489 0.18922 1.17423 0.81382 0.74709 0.43049 0.90044 0.92265 0.82653 -0.09396 -0.23111 0.22629 1.17433 0.81401 0.75124 0.53509 0.93348 0.93551 0.77251 0.08327 0.12324 0.24729 1.17432 0.81403 0.75023 0.56386 0.94301 0.91772 0.77767 0.14803 0.02704 0.23992 1.17439 0.81395 0.76466 0.56939 0.91342 0.93447 0.74329 0.18548 0.19702 0.20057 1.17447 0.81376 0.79903 0.19474 0.91554 0.82995 0.76181 0.07873 0.08870 0.16259 1.17442 0.81420 0.75275 0.59092 0.66318 0.94277 0.97907 0.02679 0.07536 0.20032 1.17436 0.81425 0.75143 0.67475 0.96883 0.86290 0.81069 0.19132 0.15428 0.12239 1.17436 0.81418 0.75637 0.66904 0.90247 0.75401 0.98319 0.12956 0.10515 0.21075 1.17419 0.81434 0.72698 0.67602 0.92652 0.87019 0.93618 0.20868 0.12616 0.22491 0.51388 0.23501 0.51153 0.22667 0.50788 0.21047 0.51338 0.25757 0.51346 0.25711 0.51487 0.24567 0.51688 0.25839 0.51968 0.26023 0.51428 0.24814 0.51773 0.26523 0.51430 0.24829 0.51083 0.27441 0.51081 0.25938 0.51020 0.25659 0.0199 1.2875 -1.1968 1.7579 -107.3062 -116.4195 -123.3199 13.9566 4.0163 4.7419 8.3757 -0.7376 -7.6381 13.9566 4.0163 4.7419 52.5946 90.9764 -3.1547 -35.9232 45.3713 2.7464 9.8711 32.9613 -20.0868 -12.2859 -5154.4810 -2760.4550 -198.2563 88.4417 -71.0705 -160.8995 27.4907 -112.7121 -22.4984 -1450.0049 -1019.0287 -544.3466 8.2655 7.1455 -73.9605 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876201 0.000000 6.666475 5.654946 0.000000 4.383553 6.654843 6.980715 0.000000 3.018871 5.703280 7.606614 2.329787 0.000000 4.650650 4.999622 2.940991 4.054556 4.829826 0.000000 2.839079 2.502067 3.849390 4.818468 4.526579 2.505261 0.000000 4.169792 3.817913 2.542355 4.913610 5.191617 1.385539 1.474321 0.000000 3.253866 1.411171 4.252832 6.161491 5.601163 3.786636 1.441419 2.500725 0.000000 1.813380 3.059937 5.009776 3.661458 3.119174 2.839567 1.444869 2.468691 2.576314 0.000000 5.364885 4.279207 1.389801 6.301428 6.623331 2.426254 2.526567 1.446158 2.871984 3.804149 0.000000 2.762367 4.460932 5.205382 2.374828 2.466882 2.449367 2.485180 2.814552 3.841790 1.404497 4.260322 0.000000 4.656169 2.403191 3.654443 7.256579 6.899697 4.222674 2.462864 2.838249 1.402580 3.827922 2.448788 4.943669 0.000000 5.539558 3.716616 2.335229 7.324823 7.338737 3.708794 2.868875 2.462636 2.458638 4.309509 1.406571 5.118452 1.409476 0.000000 4.096242 5.222253 4.274234 2.741951 3.640919 1.333464 2.823499 2.344372 4.259800 2.431293 3.649517 1.438660 5.037106 4.805819 0.000000 3.126711 5.508852 6.637543 1.402424 1.251713 3.769286 3.889425 4.305283 5.144834 2.571032 5.748902 1.497435 6.347046 6.605474 2.512955 0.000000 5.336881 7.876849 8.446672 1.496107 2.739931 5.516639 6.223306 6.393962 7.520904 4.965292 7.787801 3.761089 8.677319 8.801403 4.197317 2.453051 0.000000 3.391794 1.475774 6.452984 7.392318 6.062510 5.860182 3.440038 4.709992 2.438556 3.849267 5.117276 5.202869 3.177915 4.477136 6.033359 6.109266 8.515911 0.000000 7.233252 6.734521 1.474837 6.623194 7.597503 2.809657 4.584997 3.117592 5.329331 5.451952 2.542628 5.257576 4.976392 3.747459 4.031849 6.536274 8.012546 7.538449 0.000000 6.635217 9.016691 8.896057 2.424156 4.230956 6.074377 7.187418 7.124165 8.536544 6.068574 8.426595 4.784089 9.587586 9.549379 4.854653 3.725770 1.524821 9.781609 8.266543 0.000000 5.253377 2.580609 4.510069 8.239464 7.737664 5.316874 3.443773 3.932726 2.146600 4.715378 3.437894 5.923758 1.094793 2.175017 6.109714 7.276444 9.632944 3.129095 5.907687 10.582035 0.000000 6.607385 4.588263 2.487987 8.339398 8.420531 4.572646 3.962330 3.444653 3.450180 5.402381 2.148945 6.176275 2.185944 1.093480 5.758729 7.668859 9.824294 5.249721 3.959054 10.512895 2.524003 0.000000 4.943155 6.299774 4.887809 2.388282 3.841489 2.078342 3.916893 3.326598 5.352589 3.416744 4.504320 2.182275 6.093531 5.756382 1.093468 2.680854 3.702446 7.087398 4.324090 4.114906 7.174412 6.648980 0.000000 5.090358 7.783741 9.026090 2.118381 2.668193 6.113178 6.432128 6.820458 7.616702 5.082398 8.242895 4.086300 8.856111 9.136371 4.803827 2.697384 1.104839 8.414235 8.731926 2.201251 9.743181 10.188828 4.499416 0.000000 5.602875 8.175736 8.747458 2.120975 2.685456 5.822817 6.531555 6.705531 7.826258 5.264017 8.097822 4.066949 8.989748 9.115791 4.505107 2.706476 1.105296 8.644462 8.285566 2.202393 9.946394 10.139556 3.991596 1.788742 0.000000 3.708566 2.063833 7.464258 7.977940 6.503568 6.806803 4.335437 5.680031 3.328112 4.567706 6.115788 5.924493 4.053107 5.418486 6.884922 6.680315 9.005935 1.100247 8.566481 10.309088 3.827554 6.146512 7.923850 8.777046 9.157581 0.000000 3.001766 2.135950 6.552522 6.835561 5.321358 5.608451 3.365691 4.626972 2.786272 3.491388 5.236679 4.720469 3.719004 4.847732 5.623635 5.491532 7.883410 1.106793 7.482564 9.213093 3.911497 5.703364 6.619830 7.815017 7.896678 1.805074 0.000000 4.400273 2.138441 6.262564 8.166574 6.938894 6.149951 3.867708 4.909981 2.704916 4.564174 5.022625 5.882751 2.949076 4.180829 6.522372 6.911952 9.353340 1.107833 7.449912 10.582541 2.672751 4.778369 7.586368 9.335005 9.449480 1.808746 1.811386 0.000000 7.071654 6.839778 2.136470 6.053784 7.294733 2.574599 4.589699 3.153182 5.478131 5.289012 2.904826 4.943823 5.293151 4.182648 3.656420 6.145552 7.424597 7.796559 1.100584 7.546667 6.266126 4.517668 3.827617 8.135619 7.811648 8.772093 7.749377 7.845376 0.000000 8.303363 7.630533 2.033975 7.656785 8.685672 3.910241 5.602968 4.154879 6.220614 6.534726 3.356832 6.358239 5.687284 4.349693 5.113287 7.621565 9.017488 8.405342 1.102088 9.184383 6.519779 4.295384 5.329416 9.768029 9.281474 9.438258 8.398165 8.217384 1.817371 0.000000 7.050109 6.809629 2.137214 6.241453 7.116592 2.607851 4.552574 3.133122 5.431386 5.260495 2.876219 4.935292 5.246396 4.141797 3.683315 6.120263 7.572483 7.462771 1.101543 7.889556 6.224089 4.482558 3.887044 8.354724 7.712024 8.522569 7.250679 7.397465 1.790069 1.816061 0.000000 7.432320 9.941006 9.988841 3.396512 4.869225 7.156588 8.204785 8.197172 9.534208 7.025587 9.514264 5.770568 10.625345 10.626111 5.919081 4.585040 2.163849 10.651165 9.337061 1.105223 11.605912 11.599657 5.174639 2.548861 2.552319 11.127133 10.042900 11.486286 8.622651 10.240611 8.928280 0.000000 7.063646 9.267818 8.500494 2.682848 4.664048 5.773568 7.230022 6.957364 8.636493 6.242927 8.181547 4.872929 9.586285 9.397888 4.641109 4.012859 2.179869 10.023382 7.721180 1.103551 10.624781 10.311109 3.727646 3.116013 2.551147 10.648523 9.436949 10.739625 7.019840 8.577071 7.288454 1.790217 0.000000 6.658856 8.917503 8.780565 2.675812 4.650483 6.060010 7.133755 7.061611 8.440417 6.084354 8.318524 4.883095 9.454275 9.411055 4.925526 4.001840 2.178140 9.819529 8.192442 1.103230 10.427962 10.352760 4.261518 2.550210 3.115583 10.317251 9.363129 10.632933 7.372691 9.095667 7.959941 1.790704 1.790231 0.000000 0.4111245 0.2147992 0.1448977 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 59114 LenC2= 9999 LenP2D= 31489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.94D-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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1355.98826901696 -1355.96506103035 0.023207986609 -1356.19120300678 -0.226141976428 -1356.18075837327 0.010444633507 -1356.30904903381 -0.128290660544 -1356.31999349875 -0.010944464933 -1356.32134338762 -0.001349888878 -1356.32163485612 -0.000291468496 -1356.32169136336 -0.000056507241 -1356.32170296449 -0.000011601130 -1356.32170245321 0.000000511285 -1356.32170333575 -0.000000882546 -1356.32170347786 -0.000000142105 -1356.32170352482 -0.000000046964 -1356.32170352903 -0.000000004211 -1356.32170352937 -0.000000000336 -1356.32170352938 -0.000000000016 -1356.32170352946 -0.000000000075 -1356.32170353 18 1.352055019089e+03 -6.571520028092e+03 2.171350399934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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. 7.84362745e-03 5.06532243e-01 -4.70851462e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018079699 -0.049991381 0.002473131 -0.006851857 -0.004219050 0.009515148 -0.002242303 0.004971246 -0.000225169 -0.002552074 0.018486613 0.003057887 0.029802876 -0.062130328 -0.009433958 -0.011957319 0.006221952 -0.000471976 -0.003711139 -0.007178981 0.000601705 0.003194470 0.016052670 -0.001298074 0.006675206 -0.001303284 0.004326921 -0.020248859 0.025429099 -0.001776203 -0.002977030 -0.004901633 -0.000108698 0.006346770 0.013728056 -0.000150210 -0.008268275 0.004048563 -0.001217777 -0.005745988 -0.010640142 -0.000348976 0.010125969 -0.000741993 0.000189487 -0.021314816 0.046457385 0.004987779 -0.002012627 0.001113360 0.000052887 0.004109983 -0.009941622 0.010735379 -0.008883395 0.011211943 -0.001022181 0.006439074 0.006296906 0.001488628 -0.000629143 -0.002748249 0.001228819 0.000082961 0.002677148 -0.000090502 -0.004820221 -0.005194732 0.000071373 0.004011213 -0.000788561 -0.001174946 0.004083664 -0.001174062 0.001030694 -0.001325524 -0.006237456 -0.007315002 0.003153625 -0.000609791 -0.008438122 -0.007799343 -0.001904638 -0.005760014 0.004703745 0.003243105 0.000813676 0.002247312 0.007915473 -0.000390622 0.004820572 0.003260452 -0.000873095 0.005553344 -0.000485431 0.000062300 -0.000975784 0.000181653 -0.004178831 -0.001114786 -0.001104289 0.003638543 0.062130328 0.011795944 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1356.34223146508 -1356.34230210485 -0.000070639775 -1356.34230082876 0.000001276092 -1356.34240504666 -0.000104217905 -1356.34240265703 0.000002389631 -1356.34240563302 -0.000002975987 -1356.34240558045 0.000000052573 -1356.34240564380 -0.000000063356 -1356.34240564730 -0.000000003500 -1356.34240564758 -0.000000000276 -1356.34240564767 -0.000000000089 -1356.34240564769 -0.000000000024 -1356.34240565 12 1.350873316842e+03 -6.504209705403e+03 2.138407698443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.709480 -18.810138 -18.797684 -18.778895 -18.765968 -14.014517 -10.038694 -9.997772 -9.981504 -9.971977 -9.967817 -9.961178 -9.953319 -9.952971 -9.949162 -9.945294 -9.942445 -9.921013 -9.918410 -9.900115 -9.188589 -7.014833 -7.001262 -6.999027 -1.011990 -0.971596 -0.957776 -0.934649 -0.886755 -0.809397 -0.783315 -0.736815 -0.715003 -0.700208 -0.693403 -0.647932 -0.631435 -0.607717 -0.593654 -0.576047 -0.531086 -0.528318 -0.496520 -0.487865 -0.479263 -0.463999 -0.448062 -0.440199 -0.425205 -0.416230 -0.411611 -0.403471 -0.400804 -0.393642 -0.388342 -0.387240 -0.378458 -0.370344 -0.369078 -0.361700 -0.354878 -0.340456 -0.335035 -0.323676 -0.322317 -0.309294 -0.304899 -0.286929 -0.278549 -0.267756 -0.259553 -0.252118 -0.246997 -0.236580 -0.217779 -0.214699 -0.188132 -0.106663 -0.078541 -0.035510 -0.026791 -0.020790 0.031936 0.040602 0.045245 0.056483 0.083684 0.092686 0.102802 0.104679 0.108351 0.116351 0.129152 0.144106 0.152833 0.155489 0.157083 0.158509 0.161347 0.163830 0.173160 0.181284 0.183148 0.184542 0.186984 0.195110 0.202179 0.206120 0.216630 0.222391 0.225528 0.226857 0.239527 0.242561 0.255258 0.264659 0.265165 0.266683 0.273102 0.276932 0.287154 0.289849 0.297371 0.307385 0.309788 0.316192 0.322021 0.329655 0.339058 0.346854 0.350832 0.358491 0.364766 0.373722 0.378510 0.384958 0.389421 0.401600 0.409662 0.417563 0.423135 0.429063 0.434041 0.448997 0.457406 0.468241 0.479542 0.491566 0.502203 0.503283 0.507360 0.543501 0.565301 0.566847 0.581436 0.609542 0.617384 0.628829 0.654981 0.664385 0.686567 0.702683 0.715326 0.736390 0.746464 0.755959 0.774610 0.790667 0.812885 0.813493 0.821413 0.829479 0.850388 0.859934 0.876066 0.883163 0.896531 0.909906 0.913074 0.934209 0.946329 0.964999 0.972979 0.987568 1.005978 1.026811 1.044057 1.052738 1.062189 1.071578 1.073858 1.078778 1.083815 1.090346 1.097702 1.122346 1.139067 1.147220 1.156703 1.185866 1.192795 1.235353 1.256728 1.269421 1.293566 1.325917 1.427040 1.508436 1.663328 1.715096 1.726565 1.789639 5.891063 5.918138 5.985043 8.883654 22.238467 22.459745 22.483791 22.512384 22.524455 22.538023 22.571893 22.591665 22.609583 22.618892 22.656794 22.674004 22.740443 22.769364 31.553924 41.499655 41.540341 41.545703 41.568679 217.796449 137.016715 29.115764 29.116454 29.117228 29.116837 22.044666 15.955951 15.955452 15.955836 15.955727 15.954135 15.959771 15.953286 15.953730 15.952391 15.958695 15.958287 15.953658 15.953755 15.956562 21.398038 20.478310 20.496503 20.498904 2.479667 2.542151 2.499721 2.811745 1.855998 2.298573 1.653633 2.090482 1.863293 1.617293 1.822840 1.643300 1.681581 1.702663 1.645619 1.636890 1.742853 1.740881 1.578252 1.669357 1.466829 1.749815 1.563117 1.169739 1.563398 1.259749 1.682533 1.264985 1.865753 1.302871 1.289701 1.389792 1.724919 1.470981 1.437601 1.552393 1.272462 1.466298 1.266346 1.478449 1.301209 2.044439 1.802986 2.153697 2.114048 2.063505 2.289353 1.724651 1.651139 2.250669 2.267776 2.326077 1.855936 1.838745 1.698657 2.027680 2.475365 2.123012 1.945844 2.068364 2.096109 2.161349 1.213244 1.442703 1.156838 1.614083 1.220219 1.781003 1.292685 1.726519 1.621186 1.148651 1.365097 1.615923 1.690412 1.456798 1.580853 1.535928 1.236660 1.197982 1.453444 1.750437 1.520234 1.512900 1.570875 1.675472 1.552547 1.313183 1.483003 1.576837 1.573458 1.292913 1.770629 1.433698 1.489065 1.579782 1.617635 1.652095 1.413194 1.806930 1.989444 2.049856 1.765933 1.841676 1.650179 2.048304 1.627509 1.748603 2.060743 1.812573 2.608179 2.034007 1.437766 1.699733 1.661670 2.454019 1.832399 2.315106 2.075406 2.759718 2.234432 1.969300 2.229314 2.170515 1.802686 2.500862 2.605299 1.906998 2.525160 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22398 0.97522 1.00897 1.10051 0.91415 1.80213 1.78379 1.80116 0.22674 0.22871 0.22756 0.92237 0.68282 0.90135 0.88529 0.59238 0.93707 1.13233 0.85942 0.94095 0.91348 1.36977 0.96298 1.09710 0.46963 0.18171 0.35393 1.13228 0.85943 0.94112 0.89430 1.18796 0.96123 1.29045 0.38724 0.15141 0.46567 1.13242 0.85926 0.95172 0.90404 1.01282 1.16438 1.23179 0.21868 0.36033 0.44484 1.13255 0.85912 0.97852 0.86271 1.25692 1.08881 1.02386 0.38135 0.28464 0.34835 1.15971 0.83028 0.88236 0.76019 0.95509 1.14411 0.84027 -0.10875 0.25044 0.29531 1.17432 0.81380 0.74890 0.43384 0.89926 0.90163 0.80975 -0.20218 -0.18453 0.22025 1.17435 0.81383 0.75602 0.43231 0.89215 0.87443 0.81432 -0.01169 0.20436 0.24318 1.17439 0.81388 0.76173 0.36224 0.93433 0.77475 0.83249 -0.00698 -0.03623 0.19170 1.17450 0.81370 0.73682 0.81604 0.93409 0.79313 0.79285 0.07603 -0.00360 0.24213 1.17444 0.81387 0.77211 0.32634 0.93724 0.78538 0.80931 -0.00300 -0.07091 0.18608 1.17428 0.81387 0.74934 0.43448 0.89203 0.91458 0.82022 -0.12525 -0.24897 0.21992 1.17437 0.81402 0.75231 0.54606 0.92697 0.92933 0.76720 0.08028 0.10269 0.24758 1.17434 0.81406 0.75035 0.56691 0.94056 0.91040 0.77813 0.14424 0.03614 0.23973 1.17440 0.81397 0.76641 0.54902 0.90737 0.93193 0.75118 0.20197 0.18868 0.20855 1.17458 0.81382 0.79681 0.27236 0.89741 0.79812 0.75897 0.07752 0.10111 0.15170 1.17444 0.81422 0.75118 0.59870 0.65564 0.94855 0.96927 0.03037 0.10348 0.17159 1.17440 0.81430 0.74847 0.68610 0.96020 0.86552 0.79516 0.19343 0.15844 0.12271 1.17439 0.81423 0.75406 0.67293 0.91020 0.73917 0.97060 0.14341 0.10219 0.20749 1.17421 0.81437 0.72600 0.68346 0.91761 0.88049 0.92323 0.19706 0.14616 0.20937 0.51142 0.23765 0.51030 0.22980 0.51302 0.20745 0.51246 0.25507 0.51277 0.25667 0.51338 0.24765 0.51148 0.26059 0.51320 0.26993 0.51120 0.24752 0.51425 0.26657 0.51153 0.25400 0.50705 0.27911 0.50883 0.26418 0.50842 0.25793 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.041962 -0.281300 -0.271084 -0.280283 -0.216848 -0.009006 0.384951 -0.193255 0.197705 -0.375702 0.269148 0.355499 -0.340834 -0.354844 -0.493479 0.157605 -0.217427 -0.518739 -0.488688 -0.671958 0.250934 0.259893 0.279534 0.232468 0.230563 0.238966 0.227927 0.216868 0.241278 0.219180 0.234471 0.213841 0.226998 0.233657 0.00000 2.73409380e-02 7.51940881e-01 -4.00289344e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0695 1.9112 -1.0174 2.1663 -104.9081 -114.6306 -125.4263 14.1541 6.3609 2.3363 10.0802 0.3578 -10.4379 14.1541 6.3609 2.3363 65.8880 96.5006 0.7392 -37.7742 49.3292 13.5896 4.1662 36.9812 -22.5945 -16.8647 -5204.4249 -2787.2820 -255.8942 88.0894 -20.0920 -185.1022 42.1443 -76.6285 -2.8960 -1466.0636 -1069.4439 -576.1846 -16.6423 38.7433 -70.1578 0 -1356.3424056 5.593E-9 4.021E-5 7.4943695,0.2659822,-7.7603516,10.5232602,4.7291959,1.7370096 C01 [X(C14H14Cl1N1O4)] 0.0273409 0.7519409 -0.4002893 @ 0.000097473 -0.000066488 -0.000008063 -0.000104494 -0.000066653 0.000017344 0.000031385 -0.000040265 0.000017326 -0.000004846 -0.000024993 -0.000018572 0.000025581 -0.000049468 -0.000016785 -0.000043339 -0.000017360 0.000003085 0.000047204 -0.000091867 0.000025156 0.000038293 0.000029124 -0.000007719 0.000005222 0.000063722 -0.000041666 -0.000107693 0.000156889 -0.000033063 -0.000025430 0.000022907 -0.000003877 0.000100999 -0.000077875 -0.000008277 0.000027037 -0.000007281 -0.000029651 -0.000033110 0.000019446 -0.000013294 0.000062869 -0.000032458 0.000030141 -0.000127268 0.000085354 0.000048958 0.000036538 0.000016904 -0.000001333 0.000014434 0.000041350 0.000061795 -0.000029530 0.000036642 -0.000012769 -0.000040521 0.000008234 0.000004142 0.000015645 -0.000019861 0.000008703 0.000007780 0.000002441 -0.000002210 -0.000005155 0.000014039 -0.000010531 -0.000008543 -0.000002328 0.000002064 -0.000010623 -0.000002777 0.000002171 -0.000004483 -0.000007943 -0.000009970 0.000025335 0.000034336 0.000000865 -0.000010265 0.000010620 -0.000013660 -0.000002410 -0.000001648 -0.000010220 0.000001677 -0.000015137 0.000004388 -0.000000648 0.000003086 0.000017364 0.000003110 -0.000004819 0.000001276 0.000010299 -0.000011131 0.000007357 0.000007477 -0.000004741 -0.000010474 281.60709999999983 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000224414 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H14ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 281.60709999999983 0 1 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1973.inp" -scrdir="/scratch/" chk=000224414-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 000224414 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000052 0.079713 0.021071 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.708321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1658.5862316999 236 548 236 77 77 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.876201 0.000000 6.666475 5.654945 0.000000 4.383553 6.654843 6.980716 0.000000 3.018871 5.703280 7.606614 2.329787 0.000000 4.650651 4.999623 2.940991 4.054556 4.829825 0.000000 2.839079 2.502067 3.849390 4.818468 4.526579 2.505262 0.000000 4.169792 3.817913 2.542355 4.913610 5.191617 1.385540 1.474321 0.000000 3.253866 1.411172 4.252831 6.161492 5.601163 3.786636 1.441419 2.500724 0.000000 1.813380 3.059937 5.009776 3.661458 3.119174 2.839567 1.444870 2.468691 2.576314 0.000000 5.364886 4.279208 1.389800 6.301429 6.623331 2.426255 2.526568 1.446158 2.871984 3.804150 0.000000 2.762367 4.460932 5.205381 2.374829 2.466882 2.449367 2.485181 2.814552 3.841790 1.404497 4.260322 0.000000 4.656169 2.403192 3.654443 7.256579 6.899696 4.222674 2.462863 2.838248 1.402579 3.827922 2.448788 4.943668 0.000000 5.539558 3.716616 2.335228 7.324824 7.338737 3.708794 2.868876 2.462637 2.458638 4.309510 1.406571 5.118452 1.409476 0.000000 4.096242 5.222253 4.274234 2.741952 3.640919 1.333463 2.823499 2.344372 4.259800 2.431293 3.649518 1.438660 5.037105 4.805819 0.000000 3.126711 5.508851 6.637543 1.402425 1.251713 3.769285 3.889425 4.305283 5.144835 2.571032 5.748902 1.497435 6.347046 6.605475 2.512956 0.000000 5.336881 7.876849 8.446672 1.496106 2.739931 5.516639 6.223307 6.393962 7.520904 4.965292 7.787802 3.761089 8.677319 8.801403 4.197317 2.453051 0.000000 3.391794 1.475773 6.452983 7.392318 6.062510 5.860182 3.440038 4.709992 2.438557 3.849267 5.117277 5.202869 3.177915 4.477136 6.033359 6.109266 8.515910 0.000000 7.233252 6.734522 1.474838 6.623194 7.597503 2.809657 4.584998 3.117593 5.329331 5.451952 2.542628 5.257576 4.976392 3.747459 4.031848 6.536274 8.012546 7.538449 0.000000 6.635218 9.016691 8.896057 2.424157 4.230957 6.074377 7.187419 7.124165 8.536545 6.068575 8.426596 4.784089 9.587586 9.549379 4.854654 3.725771 1.524822 9.781610 8.266543 0.000000 5.253377 2.580609 4.510069 8.239464 7.737664 5.316874 3.443773 3.932726 2.146600 4.715378 3.437894 5.923758 1.094793 2.175017 6.109715 7.276444 9.632944 3.129095 5.907687 10.582036 0.000000 6.607386 4.588263 2.487986 8.339398 8.420531 4.572646 3.962331 3.444653 3.450179 5.402381 2.148945 6.176275 2.185944 1.093480 5.758729 7.668859 9.824295 5.249721 3.959054 10.512896 2.524003 0.000000 4.943156 6.299774 4.887809 2.388282 3.841489 2.078342 3.916894 3.326599 5.352589 3.416744 4.504321 2.182276 6.093530 5.756382 1.093468 2.680854 3.702447 7.087398 4.324090 4.114907 7.174412 6.648980 0.000000 5.090358 7.783741 9.026091 2.118381 2.668193 6.113178 6.432128 6.820458 7.616702 5.082398 8.242895 4.086301 8.856111 9.136371 4.803828 2.697385 1.104839 8.414235 8.731926 2.201252 9.743182 10.188828 4.499416 0.000000 5.602875 8.175735 8.747457 2.120974 2.685455 5.822816 6.531555 6.705531 7.826258 5.264017 8.097822 4.066948 8.989747 9.115791 4.505107 2.706475 1.105295 8.644462 8.285565 2.202394 9.946394 10.139556 3.991596 1.788741 0.000000 3.708566 2.063834 7.464258 7.977940 6.503568 6.806804 4.335436 5.680031 3.328113 4.567706 6.115789 5.924493 4.053107 5.418487 6.884922 6.680315 9.005934 1.100248 8.566482 10.309088 3.827554 6.146513 7.923850 8.777046 9.157580 0.000000 3.001766 2.135950 6.552522 6.835560 5.321358 5.608451 3.365690 4.626972 2.786272 3.491388 5.236679 4.720468 3.719004 4.847733 5.623635 5.491532 7.883409 1.106794 7.482565 9.213093 3.911497 5.703365 6.619830 7.815017 7.896677 1.805075 0.000000 4.400272 2.138440 6.262563 8.166574 6.938893 6.149951 3.867707 4.909981 2.704916 4.564173 5.022625 5.882750 2.949075 4.180829 6.522371 6.911951 9.353340 1.107833 7.449912 10.582541 2.672751 4.778369 7.586368 9.335004 9.449479 1.808746 1.811386 0.000000 7.071654 6.839779 2.136470 6.053785 7.294733 2.574600 4.589699 3.153182 5.478131 5.289012 2.904825 4.943823 5.293151 4.182648 3.656420 6.145553 7.424597 7.796559 1.100583 7.546668 6.266126 4.517668 3.827617 8.135620 7.811648 8.772094 7.749377 7.845375 0.000000 8.303363 7.630533 2.033975 7.656785 8.685671 3.910241 5.602967 4.154879 6.220613 6.534726 3.356831 6.358239 5.687284 4.349693 5.113286 7.621565 9.017488 8.405342 1.102088 9.184383 6.519779 4.295383 5.329415 9.768029 9.281473 9.438258 8.398165 8.217383 1.817371 0.000000 7.050110 6.809629 2.137215 6.241454 7.116592 2.607851 4.552575 3.133122 5.431386 5.260495 2.876220 4.935291 5.246396 4.141798 3.683314 6.120263 7.572483 7.462771 1.101544 7.889556 6.224089 4.482559 3.887043 8.354724 7.712024 8.522570 7.250679 7.397465 1.790069 1.816061 0.000000 7.432320 9.941006 9.988842 3.396512 4.869225 7.156588 8.204785 8.197173 9.534208 7.025587 9.514264 5.770568 10.625345 10.626112 5.919082 4.585040 2.163849 10.651166 9.337061 1.105222 11.605912 11.599658 5.174639 2.548861 2.552320 11.127133 10.042899 11.486285 8.622652 10.240611 8.928280 0.000000 7.063646 9.267818 8.500494 2.682848 4.664048 5.773567 7.230022 6.957364 8.636493 6.242927 8.181547 4.872929 9.586284 9.397888 4.641108 4.012859 2.179870 10.023382 7.721180 1.103551 10.624781 10.311109 3.727646 3.116013 2.551147 10.648523 9.436949 10.739624 7.019840 8.577070 7.288453 1.790217 0.000000 6.658856 8.917502 8.780565 2.675811 4.650483 6.060010 7.133755 7.061611 8.440417 6.084354 8.318524 4.883095 9.454274 9.411055 4.925526 4.001840 2.178140 9.819529 8.192441 1.103230 10.427962 10.352760 4.261518 2.550210 3.115583 10.317251 9.363129 10.632932 7.372692 9.095667 7.959940 1.790704 1.790231 0.000000 C14H14ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 281.60709999999983 AuxInfo=1/0/N:20,18,19,17,13,14,15,12,9,11,7,10,8,16,1,6,5,2,3,4/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.2,17.1/rA:34ClOOOO1N2C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s2s7;s1s7;s3s8;s10;s9;s11s13;s6s12;s4s5s12;s4;s2;s3;s17;s13;s14;s15;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4111244 0.2147992 0.1448977 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= 11628 NPrTT= 59114 LenC2= 9999 LenP2D= 31489. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.94D-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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1356.01777391908 -1355.79013247334 0.227641445739 -1356.13874374584 -0.348611272500 -1356.22067780019 -0.081934054347 -1356.32297413365 -0.102296333460 -1356.33858569143 -0.015611557786 -1356.34135657889 -0.002770887460 -1356.34189304410 -0.000536465209 -1356.34205229749 -0.000159253389 -1356.34205763843 -0.000005340939 -1356.34235242953 -0.000294791102 -1356.34235249412 -0.000000064585 -1356.34235279218 -0.000000298061 -1356.34235297785 -0.000000185672 -1356.34235304859 -0.000000070735 -1356.34235305200 -0.000000003409 -1356.34235305230 -0.000000000300 -1356.34235305234 -0.000000000040 -1356.34235305239 -0.000000000057 -1356.34235305 19 1.350873554695e+03 -6.504210298115e+03 2.138408158668e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 7.47D+02 1.66D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 3.64D+02 2.32D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 1.83D+00 1.63D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 1.21D-03 3.05D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 80 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 2.11D-07 3.50D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 17 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 2.28D-11 5.67D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 5.35D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 508 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.823 0.740 233.646 -8.355 1.787 95.210 519.121 9.137 505.081 -33.770 10.290 159.544 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3236.300S Sat Dec 2 12:30:50 2017 -100.70945 -18.81013 -18.79768 -18.77890 -18.76597 -14.01452 -10.03869 -9.99777 -9.98150 -9.97199 -9.96781 -9.96118 -9.95332 -9.95298 -9.94916 -9.94529 -9.94244 -9.92101 -9.91841 -9.90012 -9.18856 -7.01481 -7.00124 -6.99900 -1.01199 -0.97160 -0.95778 -0.93464 -0.88675 -0.80939 -0.78332 -0.73681 -0.71500 -0.70021 -0.69340 -0.64793 -0.63143 -0.60772 -0.59365 -0.57605 -0.53108 -0.52832 -0.49652 -0.48786 -0.47926 -0.46400 -0.44806 -0.44020 -0.42520 -0.41623 -0.41161 -0.40347 -0.40080 -0.39364 -0.38834 -0.38724 -0.37845 -0.37034 -0.36907 -0.36170 -0.35488 -0.34046 -0.33503 -0.32368 -0.32232 -0.30929 -0.30490 -0.28693 -0.27854 -0.26775 -0.25955 -0.25211 -0.24699 -0.23658 -0.21778 -0.21470 -0.18813 -0.10666 -0.07854 -0.03551 -0.02678 -0.02079 0.03194 0.04060 0.04524 0.05649 0.08369 0.09269 0.10280 0.10467 0.10835 0.11635 0.12915 0.14411 0.15282 0.15548 0.15708 0.15850 0.16135 0.16383 0.17313 0.18127 0.18314 0.18454 0.18698 0.19511 0.20215 0.20610 0.21661 0.22241 0.22554 0.22687 0.23954 0.24254 0.25525 0.26467 0.26521 0.26668 0.27313 0.27692 0.28715 0.28986 0.29740 0.30740 0.30978 0.31619 0.32199 0.32964 0.33906 0.34687 0.35084 0.35847 0.36477 0.37375 0.37853 0.38498 0.38941 0.40159 0.40965 0.41756 0.42316 0.42907 0.43406 0.44900 0.45741 0.46826 0.47956 0.49158 0.50222 0.50328 0.50737 0.54349 0.56530 0.56687 0.58145 0.60954 0.61740 0.62884 0.65499 0.66440 0.68656 0.70270 0.71534 0.73638 0.74649 0.75599 0.77462 0.79068 0.81289 0.81348 0.82142 0.82948 0.85039 0.85993 0.87606 0.88316 0.89652 0.90990 0.91309 0.93422 0.94636 0.96500 0.97299 0.98757 1.00600 1.02683 1.04411 1.05273 1.06219 1.07158 1.07385 1.07879 1.08382 1.09035 1.09770 1.12230 1.13904 1.14720 1.15673 1.18585 1.19276 1.23532 1.25673 1.26941 1.29355 1.32592 1.42704 1.50846 1.66335 1.71508 1.72658 1.78962 5.89109 5.91821 5.98507 8.88367 22.23847 22.45975 22.48379 22.51238 22.52446 22.53803 22.57189 22.59167 22.60958 22.61889 22.65680 22.67400 22.74045 22.76936 31.55392 41.49966 41.54034 41.54570 41.56867 217.79648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.042078 -0.281244 -0.271070 -0.280362 -0.216878 -0.009025 0.385063 -0.193215 0.197655 -0.375778 0.269072 0.355454 -0.340871 -0.354815 -0.493457 0.157771 -0.217416 -0.518888 -0.488718 -0.671917 0.250912 0.259898 0.279497 0.232460 0.230553 0.238996 0.227966 0.216886 0.241283 0.219177 0.234474 0.213835 0.226976 0.233649 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 20 Cl O O O O N C C C C C C C C C C C C C C 0.042078 -0.281244 -0.271070 -0.280362 -0.216878 -0.009025 0.385063 -0.193215 0.197655 -0.375778 0.269072 0.355454 -0.089959 -0.094918 -0.213959 0.157771 0.245597 0.164960 0.206215 0.002543 0.00000 -1.18563068e-01 7.43396734e-01 3.99353740e-01 2.76822558e+02 7.39542042e-01 2.33645542e+02 -8.35452844e+00 1.78697528e+00 9.52095863e+01 -21.3605 -6.3526 -5.1127 -0.0016 -0.0005 0.0012 5.2287 24.3276 27.8168 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -21.3073 23.9662 27.6624 47.4571 63.4159 83.4116 92.6599 96.2320 130.0476 145.6270 176.5786 187.6179 208.5146 220.3134 241.8718 243.2149 256.1628 261.5554 273.1080 305.5561 338.5792 362.7513 378.8303 404.7170 432.7700 468.0378 497.9006 530.7874 541.5238 598.6722 607.3366 654.7657 656.1963 695.9695 730.9375 763.5923 768.4214 798.2190 802.2838 815.5704 840.5962 885.4334 920.8239 933.6659 950.3907 966.9418 1020.6250 1034.6124 1065.4778 1105.6573 1108.4813 1109.1041 1114.0851 1135.2440 1145.2880 1149.3238 1174.0817 1214.0225 1228.0873 1244.5316 1248.5362 1298.5889 1314.3652 1336.4894 1356.0515 1393.9861 1400.7279 1422.2570 1439.0682 1446.4813 1449.0278 1454.0734 1460.8197 1463.3611 1465.4815 1467.1222 1473.6490 1486.4521 1560.8278 1573.5592 1581.6462 1627.4302 2959.0121 2996.1614 3004.5932 3010.3706 3050.6290 3068.8056 3092.9927 3107.5569 3118.4971 3121.9801 3124.6352 3152.8154 3160.3936 3177.0660 3.3473 4.3071 4.5047 5.1769 3.0390 3.7753 3.7440 3.9669 3.0731 1.0636 4.1097 3.3633 5.8742 1.2496 6.9829 1.5997 4.2286 5.9528 3.8517 6.2810 6.5169 6.7444 4.5005 4.8198 5.5619 6.2791 4.9596 6.1520 7.5566 4.9939 8.2716 5.7917 5.6550 6.5029 6.7578 9.2346 8.3537 1.1486 6.4871 4.0342 1.4651 6.2220 7.2288 1.4665 1.4244 6.6087 2.5977 5.0521 3.3716 2.5944 1.2445 1.4948 2.4608 1.4657 1.3367 1.3721 1.9834 9.2269 2.1121 2.4887 1.1432 4.7085 4.1427 8.0236 1.4126 2.0828 1.2621 1.9175 1.2497 2.3820 1.0623 1.0490 1.1396 1.0402 2.3027 1.0578 1.0608 1.0690 8.4091 6.9227 7.2350 12.0654 1.0318 1.0358 1.0279 1.0582 1.1039 1.1064 1.0986 1.1026 1.1050 1.1006 1.1056 1.0886 1.0919 1.0962 0.0009 0.0015 0.0020 0.0069 0.0072 0.0155 0.0189 0.0216 0.0306 0.0133 0.0755 0.0698 0.1505 0.0357 0.2407 0.0558 0.1635 0.2399 0.1693 0.3455 0.4402 0.5229 0.3805 0.4651 0.6137 0.8104 0.7244 1.0212 1.3056 1.0546 1.7976 1.4630 1.4347 1.8558 2.1272 3.1724 2.9062 0.4312 2.4601 1.5810 0.6100 2.8740 3.6114 0.7532 0.7580 3.6405 1.5943 3.1862 2.2551 1.8687 0.9009 1.0833 1.7995 1.1129 1.0330 1.0678 1.6109 8.0123 1.8768 2.2711 1.0500 4.6781 4.2166 8.4440 1.5304 2.3846 1.4590 2.2853 1.5249 2.9365 1.3141 1.3068 1.4329 1.3124 2.9138 1.3415 1.3573 1.3917 12.0701 10.0993 10.6636 18.8276 5.3226 5.4785 5.4675 5.6504 6.0528 6.1392 6.1923 6.2732 6.3314 6.3202 6.3598 6.3756 6.4255 6.5191 4.3640 4.2167 0.8549 0.6193 1.3712 0.6756 6.3183 2.8677 1.2117 0.0692 1.8634 3.3175 1.3717 2.4094 3.0054 0.3264 1.6379 11.0864 3.3390 5.5942 13.2493 2.6126 4.0183 4.2891 3.8741 2.8104 5.7559 2.6495 6.2716 6.7560 5.3259 1.1945 7.3570 4.8393 13.8982 24.4846 40.2517 3.4972 2.2954 2.7882 39.9973 22.9236 33.3076 15.5106 8.7869 126.4028 54.5346 77.5693 24.6418 304.3294 0.7199 63.3695 119.5129 6.3444 0.4118 14.9757 46.7434 8.8232 170.6614 208.3865 4.2393 161.7059 60.4904 18.0141 1.8378 38.0778 24.1813 22.0374 12.1085 11.9091 19.6392 47.0870 34.9349 13.3451 190.7829 5.9606 6.9402 12.7133 113.1489 17.7955 27.9236 200.9677 72.1931 21.4880 64.3549 19.8987 33.2663 6.7207 31.5935 41.3314 33.9343 26.0366 32.7948 8.1136 2.5152 5.4580 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.01 0.11 -0.01 0.00 -0.01 -0.02 0.01 -0.11 -0.01 -0.01 -0.04 0.00 0.03 0.03 -0.01 0.01 -0.09 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.01 -0.03 -0.01 0.00 -0.05 -0.01 0.00 -0.06 -0.01 0.01 -0.09 0.00 0.01 -0.01 -0.01 0.00 -0.02 0.04 0.01 -0.02 0.04 -0.05 0.33 -0.01 -0.01 -0.04 -0.01 0.00 -0.06 -0.01 0.00 -0.08 -0.01 0.02 -0.14 -0.01 -0.01 0.00 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