Gaussian 09 GINC-KIMIK2065 CBGUSER 000090471 EM64L-G09RevD.01 16-Jun-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 265.9109999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25327.inp" -scrdir="/scratch/" chk=000090471.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 000090471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 13 13 14 14 9 10 11 12 13 19 20 14 21 22 9 11 13 10 12 14 10 12 15 16 17 18 1.7377 1.7379 1.7381 1.7379 1.4605 1.0194 1.0196 1.4606 1.0191 1.0191 1.3948 1.3949 1.5003 1.3949 1.3948 1.5002 1.3949 1.3948 1.0953 1.0949 1.0949 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 19 14 14 21 9 9 11 10 10 12 1 1 7 2 2 8 3 3 7 4 4 8 5 5 5 7 7 15 6 6 6 8 8 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 20 20 21 22 22 11 13 13 12 14 14 7 10 10 8 9 9 7 12 12 8 11 11 7 15 16 15 16 16 8 17 18 17 18 18 109.2356 109.5416 105.9325 109.9188 109.9224 106.6399 120.0018 119.99 120.0082 119.9981 120.0038 119.9982 119.1025 120.9039 119.9935 119.086 120.9099 120.0041 119.1041 120.8954 120.0005 119.1103 120.8877 120.002 112.0658 109.4125 109.0491 111.9925 111.7589 102.0848 112.0705 109.0925 109.0843 112.0955 112.0925 101.901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 20 20 20 21 21 21 22 22 22 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 1 1 7 7 3 3 7 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 12 7 15 16 7 15 16 8 17 18 8 17 18 1 10 1 10 3 12 3 12 5 15 16 5 15 16 2 9 2 9 4 11 4 11 6 17 18 6 17 18 2 8 2 8 4 8 4 8 -179.2946 55.8652 -55.0214 65.0883 -59.752 -170.6385 58.5446 -66.1962 -176.7245 -58.5396 176.7196 66.1913 -179.9853 0.0055 -0.0322 179.9586 179.9755 0.0 0.0224 -179.9531 -89.9896 33.4115 147.2596 89.9635 -146.6354 -32.7873 -179.9758 -0.0093 0.0371 -179.9965 179.9802 0.0148 -0.0326 -179.9981 -90.0049 33.0565 146.9467 90.008 -146.9306 -33.0404 -0.0444 179.9898 179.965 -0.0008 0.05 -179.9852 -179.9749 -0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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 22 22 22 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= 6786 NPrTT= 32192 LenC2= 5898 LenP2D= 18433. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.82D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00141 0.00389 0.00730 0.00889 0.01044 0.01162 0.01584 0.01652 0.02119 0.02143 0.02164 0.02173 0.02176 0.02220 0.02474 0.04885 0.05113 0.06562 0.06596 0.10093 0.10525 0.13421 0.13591 0.15713 0.15984 0.16197 0.16877 0.19485 0.22365 0.22704 0.24636 0.24959 0.24967 0.25018 0.25083 0.25952 0.26954 0.30614 0.31193 0.31641 0.31838 0.32014 0.32279 0.33061 0.34326 0.34440 0.34763 0.34984 0.37842 0.41782 0.42498 0.43000 0.44419 0.44515 0.45072 0.46745 0.48653 0.49621 0.50926 0.61473 RFO step: Lambda=-5.70517135D-08. 1 2 3 0.00133322 0.00000111 0.00000000 0.00000084 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 3.44617 3.44387 3.44382 3.44631 2.77108 1.93227 1.93264 2.77038 1.93212 1.93247 2.67696 2.67779 2.91715 2.67775 2.67684 2.91779 2.66486 2.66482 2.08403 2.08069 2.08069 2.08409 2.01565 2.01276 1.98341 2.01599 2.01328 1.98374 2.03036 2.11466 2.13776 2.03038 2.13802 2.11439 2.06380 2.08840 2.13092 2.07793 2.08333 2.12187 2.07783 2.08345 2.12187 2.06377 2.08840 2.13096 2.00157 1.89349 1.89730 1.89331 1.89818 1.87622 2.00191 1.89739 1.89376 1.89786 1.89294 1.87619 -1.17250 2.99132 0.95602 1.19785 -0.92152 -2.95681 1.17364 -0.95477 -2.99022 -1.19824 2.95654 0.92108 -3.12555 0.00399 -0.01396 3.11559 3.12711 -0.00416 0.01594 -3.11532 -1.38164 0.73783 2.77350 1.72808 -2.43564 -0.39996 -3.12755 0.00382 -0.01607 3.11530 3.12583 -0.00403 0.01391 -3.11595 -1.73138 0.39677 2.43203 1.37868 -2.77636 -0.74110 -0.02649 3.12536 3.12731 -0.00403 0.02667 -3.12682 -3.12528 0.00441 0.00006 0.00002 0.00002 0.00004 -0.00007 -0.00004 -0.00005 0.00005 0.00000 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00008 -0.00004 -0.00005 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 0.00015 0.00012 0.00018 -0.00009 -0.00008 -0.00009 0.00010 0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00000 0.00001 -0.00015 -0.00009 -0.00006 0.00001 -0.00003 -0.00001 -0.00001 0.00018 0.00027 0.00035 -0.00004 -0.00006 -0.00003 -0.00009 -0.00008 0.00017 -0.00012 0.00003 0.00009 -0.00011 0.00003 0.00008 -0.00001 -0.00002 0.00004 0.00001 -0.00003 0.00001 -0.00008 0.00000 0.00009 0.00000 0.00013 -0.00007 -0.00005 -0.00001 0.00001 -0.00001 -0.00009 -0.00013 0.00008 0.00008 0.00008 -0.00038 -0.00041 -0.00045 0.00071 0.00068 0.00064 -0.00013 -0.00016 -0.00014 0.00004 0.00001 0.00003 0.00003 -0.00003 0.00010 0.00004 0.00008 0.00013 0.00002 0.00007 0.00181 0.00194 0.00192 0.00188 0.00201 0.00199 0.00012 0.00018 0.00022 0.00028 -0.00005 -0.00008 -0.00014 -0.00018 0.00005 -0.00001 0.00017 0.00015 0.00009 0.00027 -0.00013 -0.00019 -0.00007 -0.00013 -0.00006 -0.00002 -0.00011 -0.00007 0.00006 -0.00002 0.00000 0.00003 -0.00011 -0.00003 -0.00001 0.00014 -0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00000 0.00001 -0.00017 -0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 -0.00010 -0.00015 -0.00007 -0.00010 -0.00010 -0.00003 -0.00003 0.00006 -0.00003 -0.00004 0.00007 -0.00004 0.00000 0.00004 -0.00005 0.00006 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00002 0.00012 -0.00003 0.00002 -0.00005 -0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00004 0.00016 0.00017 0.00019 -0.00028 -0.00027 -0.00025 -0.00037 -0.00036 -0.00034 0.00000 0.00001 0.00003 -0.00023 0.00007 -0.00010 0.00021 0.00018 -0.00001 0.00004 -0.00015 0.00039 0.00040 0.00033 0.00053 0.00054 0.00047 0.00016 -0.00001 0.00006 -0.00011 -0.00013 0.00007 -0.00003 0.00017 0.00009 0.00010 0.00007 -0.00001 0.00000 -0.00004 0.00007 0.00024 -0.00023 -0.00006 -0.00004 -0.00025 0.00014 -0.00006 0.00029 0.00013 0.00012 0.00021 -0.00020 -0.00011 -0.00010 0.00024 0.00003 0.00003 -0.00005 0.00000 0.00009 0.00000 0.00002 -0.00031 -0.00013 -0.00009 0.00002 -0.00004 -0.00001 -0.00003 0.00011 0.00017 0.00019 -0.00012 -0.00017 -0.00013 -0.00012 -0.00010 0.00023 -0.00015 -0.00001 0.00016 -0.00015 0.00003 0.00012 -0.00006 0.00004 0.00003 0.00005 -0.00006 0.00001 -0.00009 -0.00002 0.00011 0.00011 0.00010 -0.00006 -0.00010 -0.00006 0.00000 -0.00004 -0.00006 -0.00011 0.00007 0.00010 0.00005 -0.00021 -0.00023 -0.00026 0.00043 0.00041 0.00039 -0.00050 -0.00052 -0.00048 0.00004 0.00002 0.00006 -0.00020 0.00004 0.00000 0.00024 0.00026 0.00012 0.00006 -0.00008 0.00221 0.00234 0.00225 0.00242 0.00255 0.00246 0.00028 0.00017 0.00028 0.00017 -0.00018 -0.00001 -0.00017 0.00000 0.00015 0.00010 0.00024 0.00014 0.00009 0.00023 -0.00006 0.00005 -0.00030 -0.00019 -0.00010 -0.00028 0.00003 -0.00014 3.44645 3.44400 3.44394 3.44652 2.77089 1.93216 1.93254 2.77062 1.93215 1.93249 2.67691 2.67778 2.91724 2.67775 2.67686 2.91747 2.66473 2.66473 2.08405 2.08065 2.08068 2.08407 2.01576 2.01294 1.98360 2.01588 2.01311 1.98361 2.03024 2.11456 2.13799 2.03024 2.13800 2.11454 2.06365 2.08843 2.13104 2.07787 2.08337 2.12190 2.07787 2.08339 2.12188 2.06368 2.08838 2.13106 2.00168 1.89359 1.89725 1.89321 1.89812 1.87621 2.00188 1.89733 1.89365 1.89792 1.89304 1.87624 -1.17271 2.99108 0.95576 1.19829 -0.92110 -2.95642 1.17314 -0.95528 -2.99070 -1.19820 2.95656 0.92114 -3.12575 0.00403 -0.01395 3.11583 3.12737 -0.00404 0.01600 -3.11540 -1.37944 0.74017 2.77575 1.73050 -2.43309 -0.39750 -3.12727 0.00399 -0.01579 3.11546 3.12565 -0.00404 0.01373 -3.11595 -1.73124 0.39686 2.43227 1.37881 -2.77627 -0.74086 -0.02655 3.12541 3.12701 -0.00421 0.02657 -3.12710 -3.12525 0.00427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000018 0.005865 0.001333 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.923980e-08 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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 13 13 14 14 9 10 11 12 13 19 20 14 21 22 9 11 13 10 12 14 10 12 15 16 17 18 1.8236 1.8224 1.8224 1.8237 1.4664 1.0225 1.0227 1.466 1.0224 1.0226 1.4166 1.417 1.5437 1.417 1.4165 1.544 1.4102 1.4102 1.1028 1.1011 1.1011 1.1029 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 19 14 14 21 9 9 11 10 10 12 1 1 7 2 2 8 3 3 7 4 4 8 5 5 5 7 7 15 6 6 6 8 8 17 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 20 20 21 22 22 11 13 13 12 14 14 7 10 10 8 9 9 7 12 12 8 11 11 7 15 16 15 16 16 8 17 18 17 18 18 115.4884 115.3228 113.6411 115.508 115.3522 113.6597 116.331 121.1612 122.4843 116.3324 122.4993 121.1454 118.2472 119.6567 122.0925 119.0568 119.3662 121.5744 119.0507 119.3727 121.574 118.2453 119.6565 122.0948 114.6814 108.489 108.7073 108.4788 108.7579 107.4993 114.7012 108.7126 108.5046 108.7392 108.4574 107.4976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 20 20 20 21 21 21 22 22 22 11 11 13 13 9 9 13 13 9 9 9 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 1 1 7 7 3 3 7 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 12 12 12 7 15 16 7 15 16 8 17 18 8 17 18 1 10 1 10 3 12 3 12 5 15 16 5 15 16 2 9 2 9 4 11 4 11 6 17 18 6 17 18 2 8 2 8 4 8 4 -67.1793 171.3897 54.776 68.632 -52.799 -169.4128 67.2445 -54.7041 -171.3272 -68.6541 169.3973 52.7742 -179.081 0.2288 -0.7996 178.5102 179.1701 -0.2383 0.9135 -178.4949 -79.1623 42.2743 158.91 99.0118 -139.5517 -22.916 -179.1956 0.2187 -0.9208 178.4935 179.0967 -0.2307 0.7968 -178.5306 -99.201 22.7331 139.3449 78.9924 -159.0736 -42.4617 -1.5178 179.0697 179.1818 -0.2307 1.5281 -179.1537 -179.0654 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.9109999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.180150 0.000000 5.398600 6.265467 0.000000 6.265203 5.398300 3.179460 0.000000 3.543136 5.869867 3.543289 5.869387 0.000000 5.870227 3.542831 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74382 1.22403 0.97475 1.00914 1.09217 0.91941 1.79826 1.78815 1.80210 0.22715 0.22795 0.22743 0.87245 0.74394 0.91455 0.81399 0.62665 0.94808 0.74382 1.22402 0.97478 1.00913 1.09224 0.92027 1.79831 1.78811 1.80206 0.22713 0.22795 0.22744 0.87320 0.74343 0.91389 0.81283 0.62432 0.94769 0.74383 1.22402 0.97484 1.00903 1.09452 0.91760 1.79850 1.78787 1.80197 0.22709 0.22799 0.22736 0.87611 0.74024 0.91372 0.81222 0.62186 0.94128 0.74383 1.22402 0.97479 1.00912 1.09260 0.91985 1.79834 1.78809 1.80202 0.22712 0.22795 0.22744 0.87370 0.74323 0.91351 0.81248 0.62347 0.94696 1.15942 0.83097 0.84820 0.78607 0.94490 1.11555 0.99511 0.19106 0.38140 0.26147 1.15942 0.83096 0.85325 0.75752 1.17415 0.95953 0.92199 0.54359 0.11616 0.15820 1.17429 0.81385 0.75607 0.28451 0.92368 0.89563 0.80430 -0.13562 -0.55246 0.16778 1.17431 0.81382 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10.4380 8.2608 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 265.9109999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.206493 0.000000 5.579951 6.439726 0.000000 6.431718 5.580041 3.206675 0.000000 3.467789 5.923344 3.877139 6.168027 0.000000 6.170469 3.880978 5.921921 3.464314 7.666763 0.000000 2.788836 4.137234 2.799461 4.138241 2.534516 5.214096 0.000000 4.138166 2.799553 4.137211 2.788827 5.213566 2.534769 2.904758 0.000000 1.823632 2.798279 4.096501 4.608142 3.314187 4.721721 1.416584 2.467606 0.000000 2.803421 1.822418 4.617436 4.090378 4.591368 3.496552 2.473452 1.417003 1.410182 0.000000 4.090372 4.617467 1.822391 2.803472 3.494610 4.590686 1.417024 2.473410 2.407364 2.795345 0.000000 4.608063 4.096525 2.798328 1.823710 4.720114 3.312867 2.467602 1.416523 2.784559 2.407312 1.410162 0.000000 3.091724 5.366157 3.144589 5.392113 1.466394 6.722592 1.543690 4.448066 2.579295 3.887949 2.596258 3.895348 0.000000 5.392537 3.145254 5.366219 3.091416 6.722310 1.466019 4.448401 1.544026 3.895795 2.596722 3.888087 2.579339 5.991906 0.000000 2.716658 5.367740 4.065390 6.156990 2.095761 7.043857 2.162955 4.913731 2.753954 4.128077 3.386864 4.571324 1.102823 6.429836 0.000000 4.137815 6.225587 2.593228 5.320728 2.097221 7.052380 2.165280 4.927235 3.440287 4.622280 2.699858 4.097420 1.101054 6.441117 1.777297 0.000000 5.320375 2.592457 6.225947 4.138222 7.052913 2.096962 4.927355 2.165331 4.097306 2.699556 4.622508 3.440548 6.440983 1.101054 6.796336 7.035335 0.000000 6.156005 4.064251 5.368362 2.718318 7.041787 2.095659 4.913590 2.162994 4.570780 3.386164 4.128363 2.754610 6.429234 1.102855 7.014798 6.796733 1.777304 0.000000 4.252701 6.346627 3.574424 5.909613 1.022515 7.788696 2.884925 5.312377 3.801408 4.913136 3.477479 4.663883 2.118094 6.766941 2.990813 2.436133 7.151975 6.926151 0.000000 2.961513 5.560021 4.717536 6.659658 1.022709 7.796929 2.893376 5.318373 3.233509 4.487532 4.025731 5.085204 2.116397 6.775903 2.420297 2.988554 6.947134 7.153145 1.711772 0.000000 5.914188 3.580699 6.345625 4.249100 7.790955 1.022435 5.314105 2.885866 4.667112 3.481030 4.913153 3.800498 6.768605 2.117913 6.929713 7.152084 2.435694 2.990724 8.042040 7.866248 0.000000 6.662858 4.721708 5.558671 2.957021 7.796647 1.022618 5.319511 2.894128 5.087504 4.028237 4.487212 3.232407 6.776754 2.116318 7.156522 6.947184 2.988434 2.420440 7.863100 8.055571 1.711810 0.000000 0.4400408 0.4114716 0.2204914 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= 179 179 179 179 179 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 32192 LenC2= 5859 LenP2D= 18241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2258.18700564113 -2258.15833127635 0.028674364788 -2258.40934380255 -0.251012526202 -2258.41527466458 -0.005930862032 -2258.44624066089 -0.030965996310 -2258.44732546064 -0.001084799754 -2258.44763221450 -0.000306753856 -2258.44766629949 -0.000034084986 -2258.44766726591 -0.000000966425 -2258.44781041999 -0.000143154081 -2258.44781078121 -0.000000361222 -2258.44781045626 0.000000324954 -2258.44781089028 -0.000000434020 -2258.44781089160 -0.000000001324 -2258.44781089173 -0.000000000125 -2258.44781089174 -0.000000000013 -2258.44781089180 -0.000000000061 -2258.44781089 17 2.252398649714e+03 -8.107914491985e+03 2.216284774860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.16358905e-01 -4.53376398e-01 5.15444706e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.015331281 -0.033000769 0.001702323 0.015303758 -0.032825081 -0.002047251 -0.013315328 0.029609651 0.001758623 0.015253141 0.032327747 -0.001972212 -0.005490860 0.001118357 -0.012718639 0.004405644 -0.000080892 0.008266717 -0.020867926 0.001181078 0.006885725 0.011911732 -0.000254135 -0.011558699 0.011812459 0.015014996 -0.001463185 -0.012439784 0.014687556 0.001790727 0.009559256 -0.010430691 -0.001355834 -0.012851667 -0.014821481 0.001729611 -0.011886790 -0.001749360 0.017114689 0.014369461 -0.000010554 -0.017011925 0.007960860 -0.012392609 0.008584282 0.003382120 0.010119476 -0.002166037 -0.002019057 -0.008062286 0.001398422 -0.002116771 0.008005723 0.001459535 -0.010948194 0.007759364 -0.000395684 0.005427956 -0.006287551 -0.009695557 0.003939145 -0.011551237 0.004842893 0.003942127 0.011642698 0.004851476 0.033000769 0.012014743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2258.47557997076 -2258.47559268292 -0.000012712160 -2258.47559257008 0.000000112832 -2258.47559274127 -0.000000171186 -2258.47559275099 -0.000000009717 -2258.47559275368 -0.000000002690 -2258.47559275376 -0.000000000085 -2258.47559275374 0.000000000024 -2258.47559275372 0.000000000018 -2258.47559275 9 2.251252496654e+03 -8.036467395060e+03 2.181322433772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326683. IVT= 126882 IEndB= 126882 NGot= 402653184 MDV= 244702042 LenX= 244702042 LenY= 244666257 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.728829 -100.728818 -100.727449 -100.727428 -13.989210 -13.989184 -9.999439 -9.999408 -9.998859 -9.998841 -9.960296 -9.960262 -9.946841 -9.946819 -9.207726 -9.207714 -9.206354 -9.206332 -7.033674 -7.033665 -7.032375 -7.032355 -7.019840 -7.019829 -7.019132 -7.019121 -7.018407 -7.018386 -7.017736 -7.017716 -0.868701 -0.830273 -0.826638 -0.812809 -0.793301 -0.790822 -0.764017 -0.712704 -0.672970 -0.651334 -0.603440 -0.561627 -0.551862 -0.501096 -0.470185 -0.464955 -0.452258 -0.429804 -0.422914 -0.414518 -0.411567 -0.409405 -0.379399 -0.377738 -0.373404 -0.353222 -0.343448 -0.340427 -0.320409 -0.308147 -0.308005 -0.299329 -0.285241 -0.282599 -0.273221 -0.248368 -0.235066 -0.194979 -0.191595 -0.080163 -0.078853 -0.074722 -0.048542 -0.026755 0.018628 0.043027 0.067080 0.076423 0.110149 0.122915 0.125434 0.127857 0.155479 0.158669 0.166958 0.173626 0.180034 0.192566 0.207928 0.214301 0.238442 0.248763 0.251774 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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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97499 1.00957 1.09302 0.92427 1.79796 1.78695 1.80230 0.22747 0.22846 0.22769 0.86471 0.72320 0.91381 0.83930 0.65269 0.96667 0.74384 1.22400 0.97502 1.00951 1.09329 0.92479 1.79871 1.78645 1.80204 0.22744 0.22854 0.22768 0.87416 0.71640 0.91080 0.85086 0.64761 0.95944 0.74384 1.22400 0.97502 1.00951 1.09329 0.92478 1.79871 1.78645 1.80204 0.22744 0.22854 0.22768 0.87412 0.71643 0.91081 0.85078 0.64760 0.95949 0.74384 1.22400 0.97499 1.00957 1.09302 0.92427 1.79796 1.78695 1.80230 0.22747 0.22846 0.22769 0.86470 0.72321 0.91381 0.83932 0.65272 0.96669 1.15926 0.83127 0.83299 0.72942 1.16722 0.96159 0.95969 0.53598 0.13684 0.21524 1.15926 0.83127 0.83289 0.72912 1.16719 0.96167 0.96007 0.53574 0.13700 0.21541 1.17441 0.81386 0.75701 0.35274 0.91862 0.87278 0.78685 -0.09774 -0.42485 0.18183 1.17441 0.81386 0.75700 0.35293 0.91860 0.87278 0.78680 -0.09764 -0.42515 0.18176 1.17444 0.81383 0.73554 0.72535 0.88427 0.80677 0.85583 0.05152 0.00794 0.24658 1.17444 0.81384 0.73445 0.73810 0.88854 0.80766 0.85093 0.07039 0.01922 0.25128 1.17444 0.81384 0.73447 0.73798 0.88855 0.80764 0.85096 0.07017 0.01927 0.25126 1.17444 0.81383 0.73554 0.72534 0.88427 0.80677 0.85584 0.05135 0.00782 0.24650 1.17429 0.81423 0.72683 0.67753 0.80836 0.98871 0.84829 0.07664 0.31352 0.11284 1.17429 0.81423 0.72684 0.67741 0.80827 0.98859 0.84848 0.07668 0.31333 0.11295 0.51127 0.24221 0.51211 0.24255 0.51212 0.24259 0.51126 0.24223 0.50031 0.21931 0.49885 0.21520 0.50032 0.21925 0.49884 0.21509 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 Cl Cl Cl Cl N N C C C C C C C C H H H H H H H H -0.000900 -0.000566 -0.000528 -0.000965 -0.529501 -0.529629 0.664473 0.664651 -0.302070 -0.348858 -0.348572 -0.301703 -0.541240 -0.541068 0.246517 0.245336 0.245294 0.246510 0.280384 0.285950 0.280423 0.286063 0.00000 1.66289880e-03 4.99455624e-04 2.19521990e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0042 0.0013 0.0006 0.0044 -117.2286 -114.5102 -105.0664 0.1611 4.4705 -0.2272 -4.9602 -2.2418 7.2020 0.1611 4.4705 -0.2272 21.0830 13.4725 -11.9607 6.8026 4.5432 -4.9182 6.5880 4.1023 -4.3272 -0.1458 -3453.7016 -2631.9580 -234.8677 -56.0668 109.1627 -36.9997 -63.2353 79.4050 -70.9271 -858.5633 -443.5066 -481.4676 -18.9047 27.5083 -13.3100 0 -2258.4755928 3.36E-9 3.597E-5 -3.6877769,-1.6667252,5.3545022,0.1197798,3.3237229,-0.1689073 C01 [X(C8H8Cl4N2)] 0.0016629 0.0004995 0.0002195 @ -0.000034940 -0.000044296 -0.000002194 0.000011656 -0.000010317 -0.000004503 -0.000009452 0.000016436 0.000006145 0.000020334 0.000032310 0.000000830 0.000040017 -0.000009770 0.000027742 0.000031587 0.000000670 0.000041251 -0.000002503 -0.000012653 0.000004006 0.000107160 0.000004268 -0.000012111 0.000078183 0.000088569 -0.000018690 -0.000059473 0.000020509 0.000017319 0.000075894 -0.000026250 -0.000008334 -0.000096987 -0.000048957 0.000013591 -0.000052736 -0.000017327 -0.000051114 -0.000113057 -0.000015700 -0.000055082 0.000003785 0.000004534 -0.000001160 0.000005214 -0.000003550 -0.000002002 0.000002127 0.000008152 -0.000004596 0.000003292 -0.000004072 0.000007311 -0.000001210 -0.000026788 0.000029899 -0.000006999 0.000042725 0.000021288 -0.000002663 0.000003770 -0.000003413 0.000000768 -0.000002262 -0.000006183 265.9109999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000090471 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8Cl4N2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.9109999999999 0 1 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26260.inp" -scrdir="/scratch/" chk=000090471-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 000090471 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 14.0030740 14.0030740 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 3 3 3 3 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000190 0.000062 0.014479 0.003777 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.228539e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1345.4168517504 188 416 188 69 69 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 22 22 22 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 0 265.9109999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.206492 0.000000 5.579951 6.439726 0.000000 6.431718 5.580042 3.206675 0.000000 3.467789 5.923343 3.877140 6.168027 0.000000 6.170470 3.880979 5.921922 3.464314 7.666763 0.000000 2.788836 4.137233 2.799461 4.138241 2.534516 5.214097 0.000000 4.138166 2.799553 4.137211 2.788828 5.213566 2.534770 2.904758 0.000000 1.823632 2.798280 4.096501 4.608142 3.314187 4.721722 1.416583 2.467606 0.000000 2.803421 1.822417 4.617437 4.090378 4.591369 3.496552 2.473453 1.417002 1.410183 0.000000 4.090371 4.617466 1.822391 2.803472 3.494610 4.590686 1.417024 2.473409 2.407363 2.795345 0.000000 4.608063 4.096525 2.798329 1.823710 4.720113 3.312867 2.467602 1.416523 2.784559 2.407312 1.410162 0.000000 3.091724 5.366157 3.144590 5.392113 1.466393 6.722593 1.543691 4.448066 2.579295 3.887950 2.596258 3.895348 0.000000 5.392538 3.145255 5.366219 3.091416 6.722310 1.466019 4.448401 1.544027 3.895796 2.596723 3.888087 2.579339 5.991907 0.000000 2.716658 5.367739 4.065390 6.156989 2.095760 7.043857 2.162954 4.913730 2.753953 4.128077 3.386864 4.571323 1.102823 6.429836 0.000000 4.137815 6.225587 2.593228 5.320728 2.097221 7.052380 2.165279 4.927234 3.440286 4.622281 2.699858 4.097419 1.101054 6.441117 1.777297 0.000000 5.320376 2.592458 6.225947 4.138221 7.052914 2.096961 4.927355 2.165332 4.097307 2.699556 4.622508 3.440548 6.440983 1.101054 6.796336 7.035334 0.000000 6.156005 4.064251 5.368362 2.718319 7.041787 2.095659 4.913589 2.162994 4.570781 3.386163 4.128364 2.754611 6.429234 1.102855 7.014798 6.796733 1.777303 0.000000 4.252701 6.346626 3.574424 5.909612 1.022516 7.788696 2.884925 5.312377 3.801408 4.913136 3.477479 4.663882 2.118094 6.766941 2.990813 2.436133 7.151975 6.926151 0.000000 2.961513 5.560021 4.717536 6.659658 1.022709 7.796929 2.893376 5.318372 3.233508 4.487532 4.025730 5.085203 2.116397 6.775903 2.420297 2.988554 6.947134 7.153145 1.711772 0.000000 5.914189 3.580700 6.345625 4.249100 7.790956 1.022435 5.314105 2.885867 4.667113 3.481030 4.913153 3.800498 6.768606 2.117914 6.929713 7.152084 2.435694 2.990724 8.042040 7.866248 0.000000 6.662858 4.721708 5.558672 2.957022 7.796647 1.022618 5.319511 2.894128 5.087504 4.028237 4.487212 3.232408 6.776754 2.116318 7.156521 6.947183 2.988434 2.420441 7.863100 8.055570 1.711809 0.000000 C8H8Cl4N2 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 0 265.9109999999999 AuxInfo=1/0/N:13,14,7,8,9,11,10,12,1,3,2,4,5,6/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:22ClClClClNNC3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;s1s7;s2s8s9;s3s7;s4s8s11;s5s7;s6s8;s13;s13;s14;s14;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.4400408 0.4114716 0.2204913 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= 6786 NPrTT= 32192 LenC2= 5859 LenP2D= 18241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 2.49D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 178 178 178 178 178 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2258.24284818046 -2257.59540797511 0.647440205347 -2258.28408447550 -0.688676500396 -2258.42248534275 -0.138400867246 -2258.47062569101 -0.048140348255 -2258.47460850505 -0.003982814046 -2258.47521087796 -0.000602372905 -2258.47530347444 -0.000092596480 -2258.47531481782 -0.000011343388 -2258.47531705143 -0.000002233602 -2258.47564254165 -0.000325490224 -2258.47564254651 -0.000000004863 -2258.47564227752 0.000000268996 -2258.47564289499 -0.000000617470 -2258.47564290036 -0.000000005375 -2258.47564290045 -0.000000000092 -2258.47564290051 -0.000000000058 -2258.47564290051 0.000000000005 -2258.47564290053 -0.000000000019 -2258.47564290 19 2.251252634723e+03 -8.036468107231e+03 2.181322977857e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326987. IVT= 127186 IEndB= 127186 NGot= 402653184 MDV= 244701738 LenX= 244701738 LenY= 244665953 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206651. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.19D-14 1.45D-09 XBig12= 4.40D+02 8.96D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.19D-14 1.45D-09 XBig12= 8.43D+01 2.37D+00. 66 vectors produced by pass 2 Test12= 1.19D-14 1.45D-09 XBig12= 9.74D-01 1.46D-01. 66 vectors produced by pass 3 Test12= 1.19D-14 1.45D-09 XBig12= 1.63D-03 4.93D-03. 58 vectors produced by pass 4 Test12= 1.19D-14 1.45D-09 XBig12= 4.53D-07 7.78D-05. 11 vectors produced by pass 5 Test12= 1.19D-14 1.45D-09 XBig12= 2.87D-11 5.98D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.45D-09 XBig12= 5.80D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 192.942 0.473 181.642 -0.611 -0.540 72.110 352.443 -15.173 358.753 4.823 0.642 111.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT988.900S 2017-06-16T19:49:11.000+02:00 -100.72882 -100.72881 -100.72744 -100.72742 -13.98921 -13.98918 -9.99943 -9.99940 -9.99886 -9.99884 -9.96030 -9.96026 -9.94684 -9.94682 -9.20772 -9.20771 -9.20634 -9.20632 -7.03367 -7.03366 -7.03236 -7.03234 -7.01983 -7.01982 -7.01913 -7.01911 -7.01840 -7.01838 -7.01772 -7.01770 -0.86870 -0.83027 -0.82664 -0.81281 -0.79330 -0.79082 -0.76402 -0.71270 -0.67296 -0.65133 -0.60344 -0.56162 -0.55186 -0.50109 -0.47019 -0.46496 -0.45226 -0.42980 -0.42291 -0.41451 -0.41156 -0.40941 -0.37940 -0.37774 -0.37341 -0.35322 -0.34345 -0.34043 -0.32041 -0.30815 -0.30800 -0.29933 -0.28524 -0.28259 -0.27321 -0.24836 -0.23506 -0.19498 -0.19159 -0.08017 -0.07885 -0.07472 -0.04854 -0.02675 0.01863 0.04303 0.06708 0.07642 0.11015 0.12291 0.12543 0.12786 0.15549 0.15868 0.16696 0.17362 0.18002 0.19256 0.20792 0.21430 0.23843 0.24878 0.25179 0.28184 0.29806 0.29908 0.30108 0.32779 0.33183 0.33768 0.34204 0.35055 0.36066 0.36761 0.37781 0.38064 0.39000 0.39035 0.43122 0.44062 0.47190 0.48413 0.48626 0.49049 0.51126 0.52128 0.52766 0.55139 0.56404 0.58555 0.62179 0.63206 0.63805 0.63877 0.65228 0.66444 0.66567 0.68579 0.69910 0.71004 0.71757 0.74854 0.77029 0.78495 0.80561 0.80929 0.85302 0.91025 0.93136 0.93365 0.93727 0.97826 0.98193 1.00219 1.01932 1.02416 1.04587 1.08134 1.10757 1.10789 1.11831 1.14759 1.22223 1.22454 1.23267 1.25563 1.37908 1.39710 5.84651 5.84759 5.85742 5.85896 5.87366 5.88090 5.88393 5.88434 5.90161 5.90704 5.97491 5.99116 8.72114 8.79952 8.91639 8.93103 22.21860 22.51964 22.54297 22.58824 22.60943 22.64874 22.65587 22.78716 31.44666 31.44701 217.61306 217.70379 217.82725 217.85450 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 Cl Cl Cl Cl N N C C C C C C C C H H H H H H H H -0.000878 -0.000584 -0.000546 -0.000941 -0.529495 -0.529621 0.664521 0.664700 -0.302149 -0.348843 -0.348560 -0.301786 -0.541227 -0.541059 0.246520 0.245333 0.245291 0.246514 0.280378 0.285950 0.280417 0.286063 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 Cl Cl Cl Cl N N C C C C C C C C -0.000878 -0.000584 -0.000546 -0.000941 0.036834 0.036859 0.664521 0.664700 -0.302149 -0.348843 -0.348560 -0.301786 -0.049375 -0.049254 0.00000 1.72353608e-03 1.91180879e-04 -2.51315988e-04 1.92942279e+02 4.72757025e-01 1.81642231e+02 -6.10962178e-01 -5.39684716e-01 7.21097597e+01 -10.3580 0.0032 0.0033 0.0036 6.2488 10.3415 28.6082 35.7319 57.3039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.6052 35.0899 57.3038 63.4547 79.9307 127.7034 187.2716 207.4640 209.8125 212.6184 279.8295 285.3153 305.1992 310.7911 314.9010 336.7249 357.9658 369.3601 384.3588 426.4541 515.6661 546.9170 572.0833 588.6097 590.0326 600.0051 650.7654 769.8487 783.5275 791.5323 863.2251 876.6293 936.5721 1059.0628 1089.7362 1095.6988 1113.0835 1141.6057 1185.0019 1312.4466 1318.8485 1332.4004 1334.0662 1343.3106 1360.9940 1369.9117 1455.2347 1456.6641 1518.8626 1555.6413 1637.9835 1638.3744 3036.7701 3037.0257 3100.9473 3101.0982 3483.7892 3484.7770 3615.8297 3616.8241 3.2455 3.3263 8.3312 9.7607 8.7901 8.4829 5.2321 14.6737 27.5168 15.9381 1.6309 1.5176 20.3058 4.9717 23.8452 9.7699 1.5087 1.5138 6.3488 6.0064 1.7744 1.4458 3.1851 5.9208 11.8826 3.3318 9.7311 10.3400 10.8111 7.7237 1.3217 1.3499 8.4495 8.3549 4.9256 5.2771 1.3718 1.2804 10.6551 2.4161 1.9932 1.2169 4.5834 1.1938 2.3150 2.0012 1.0805 1.0973 7.6200 11.1854 1.0882 1.0906 1.0613 1.0612 1.1027 1.1027 1.0445 1.0445 1.0998 1.0998 0.0016 0.0024 0.0161 0.0232 0.0331 0.0815 0.1081 0.3721 0.7137 0.4245 0.0752 0.0728 1.1144 0.2829 1.3932 0.6527 0.1139 0.1217 0.5526 0.6436 0.2780 0.2548 0.6142 1.2086 2.4373 0.7067 2.4281 3.6106 3.9105 2.8511 0.5803 0.6112 4.3668 5.5212 3.4463 3.7327 1.0014 0.9832 8.8155 2.4520 2.0426 1.2728 4.8061 1.2692 2.5264 2.2127 1.3482 1.3718 10.3571 15.9486 1.7201 1.7248 5.7663 5.7671 6.2474 6.2482 7.4689 7.4732 8.4715 8.4763 0.7771 0.0001 0.1889 0.1380 0.0000 1.6789 0.0000 0.2147 0.0000 0.8857 0.1004 33.0101 0.0001 18.6232 0.0000 0.0001 0.0172 69.4872 0.0000 9.3073 0.1578 863.8786 0.0491 62.2999 1.3174 0.0424 29.7789 0.0002 0.0002 32.3972 34.9343 0.0001 0.0001 138.2615 0.3519 77.8882 57.3424 0.0001 0.0001 92.5632 10.0472 0.0086 54.6049 0.0002 13.1694 19.3375 0.0101 27.9689 0.0001 0.0001 88.4394 0.0021 20.7580 25.1356 6.3467 1.6409 8.9066 7.8930 5.9287 6.0301 17 17 17 17 7 7 6 6 6 6 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