Gaussian 09 GINC-KIMIK2030 CBGUSER 000096013 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 131.5386 0 1 AuxInfo=1/0/N:9,4,5,6,3,8,7,2,1/E:(2,3,4)/CRV:1.3,7.3/rA:24ClCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6948.inp" -scrdir="/scratch/" chk=000096013.chk nprocshared=4 mem=7GB #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 000096013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 0 0 0 0 0 0 0 0 1 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 (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 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 8 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 9 21 22 23 24 1.7793 1.5574 1.5387 1.5368 1.5426 1.5163 1.1 1.0989 1.0958 1.0949 1.0962 1.0964 1.0955 1.0948 1.0959 1.0959 1.0959 1.5036 1.3434 1.0951 1.0918 1.0851 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 8 1 1 1 7 7 21 7 7 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 7 21 22 21 22 22 23 24 24 111.3899 111.9432 107.9201 108.9295 108.2567 108.2828 117.5468 108.3517 109.1946 108.3993 108.038 104.5402 111.1483 111.6778 111.0924 107.9779 107.583 107.1636 110.9978 111.2026 111.7368 107.433 106.9132 108.3522 111.1568 111.3248 111.1738 107.6132 107.7791 107.6144 118.2448 121.1505 120.5617 110.5484 107.355 107.685 111.3979 112.2553 107.3789 121.3464 121.3273 117.3263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 11 11 3 3 3 9 9 9 3 3 8 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 1 21 22 1 21 22 23 24 23 24 -62.9157 60.321 173.6221 59.3209 -177.4425 -64.1413 178.3814 -58.382 54.9192 -54.684 65.9727 -174.4441 -178.6436 -57.9869 61.5963 63.8172 -175.526 -55.9429 173.7927 54.2484 -66.9655 -62.5762 177.8796 56.6656 54.9465 -64.5978 174.1883 -60.4172 179.6233 59.6508 178.8989 58.9394 -61.033 60.9459 -59.0136 -178.9861 -89.3707 93.0012 147.4168 -30.2112 34.6745 -142.9536 -88.3426 152.3807 31.918 89.3 -29.9767 -150.4394 178.7624 -1.2195 1.1891 -178.7929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 3916 NPrTT= 18761 LenC2= 3758 LenP2D= 13042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.08D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00255 0.00269 0.00428 0.00541 0.00781 0.01463 0.02810 0.02839 0.04027 0.04647 0.04858 0.05213 0.05312 0.05402 0.05413 0.05452 0.05470 0.05513 0.05599 0.05724 0.07426 0.09755 0.13333 0.14640 0.15159 0.15379 0.15890 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16011 0.16029 0.16050 0.16073 0.16397 0.19042 0.22623 0.23773 0.24336 0.25329 0.28280 0.28748 0.28977 0.30358 0.31167 0.33705 0.33860 0.34060 0.34092 0.34120 0.34141 0.34144 0.34158 0.34183 0.34256 0.34297 0.34578 0.35051 0.35434 0.35522 0.37142 0.57345 RFO step: Lambda=-1.89849307D-07. 1 2 0.00130219 0.00000067 0.00000053 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 3.64300 2.97511 2.92891 2.93150 2.93498 2.87935 2.09260 2.09426 2.09165 2.08808 2.09057 2.09076 2.09184 2.08999 2.09081 2.09037 2.09105 2.84098 2.57599 2.07727 2.07598 2.07269 2.07085 1.92997 1.94675 1.86970 1.90640 1.90724 1.90302 2.03779 1.87184 1.88700 1.90254 1.89619 1.86086 1.93854 1.94349 1.92691 1.88648 1.88271 1.88355 1.92346 1.94393 1.94563 1.87882 1.87487 1.89451 1.93909 1.93321 1.93970 1.88393 1.88311 1.88254 2.05908 2.14532 2.07873 1.93009 1.82011 1.79218 1.97644 1.98677 1.94177 2.12634 2.12047 2.03633 -1.15682 0.98258 2.98317 0.96834 3.10775 -1.17485 3.04956 -1.09423 0.90636 -1.02643 1.07706 -3.11415 3.10799 -1.07170 1.02027 1.02748 3.13098 -1.06023 3.05101 0.96696 -1.15198 -1.09343 3.10571 0.98676 0.98969 -1.09436 3.06988 -1.09294 3.09650 1.00410 3.09882 1.00507 -1.08732 1.01622 -1.07752 3.11327 -1.61406 1.53927 2.54573 -0.58411 0.52437 -2.60548 -1.21187 3.03582 0.79496 1.91844 -0.11705 -2.35791 3.12573 -0.00595 -0.00399 -3.13567 -0.00006 0.00014 0.00005 0.00003 -0.00004 0.00009 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00008 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00013 -0.00006 -0.00001 -0.00002 -0.00006 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 0.00001 -0.00007 0.00003 0.00000 0.00001 -0.00006 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00005 0.00001 -0.00001 -0.00003 0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00009 0.00010 -0.00009 0.00000 -0.00006 -0.00006 0.00016 -0.00007 0.00001 -0.00002 0.00002 -0.00012 0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00005 0.00001 0.00002 0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00002 -0.00003 0.00004 -0.00003 0.00005 -0.00002 0.00004 -0.00008 -0.00002 0.00002 0.00000 -0.00069 -0.00066 -0.00083 -0.00055 -0.00052 -0.00070 -0.00062 -0.00059 -0.00076 0.00039 0.00044 0.00040 0.00020 0.00025 0.00021 0.00030 0.00035 0.00031 -0.00067 -0.00066 -0.00070 -0.00048 -0.00047 -0.00052 -0.00058 -0.00057 -0.00062 0.00023 0.00023 0.00024 0.00020 0.00020 0.00021 0.00027 0.00027 0.00027 -0.00082 -0.00059 -0.00082 -0.00060 -0.00067 -0.00045 -0.00041 -0.00039 -0.00030 -0.00062 -0.00060 -0.00051 -0.00014 -0.00006 0.00009 0.00016 -0.00041 0.00019 0.00012 0.00008 -0.00005 0.00022 0.00000 -0.00002 0.00009 0.00000 0.00001 0.00003 0.00003 0.00003 0.00002 0.00004 0.00004 0.00009 0.00004 -0.00003 0.00007 0.00003 0.00005 0.00006 0.00013 0.00003 -0.00005 -0.00007 -0.00012 0.00014 0.00002 -0.00004 0.00000 -0.00025 0.00013 -0.00002 -0.00017 0.00010 0.00001 0.00000 0.00009 -0.00006 0.00002 -0.00015 0.00006 0.00007 0.00007 -0.00010 -0.00007 -0.00008 0.00009 0.00007 0.00010 0.00016 0.00001 -0.00016 0.00017 0.00009 0.00027 -0.00040 -0.00007 0.00003 0.00008 -0.00005 -0.00003 -0.00068 -0.00057 -0.00042 -0.00061 -0.00050 -0.00035 -0.00066 -0.00054 -0.00040 -0.00045 -0.00057 -0.00050 -0.00062 -0.00075 -0.00067 -0.00041 -0.00053 -0.00046 -0.00028 -0.00033 -0.00033 -0.00014 -0.00020 -0.00020 -0.00032 -0.00038 -0.00038 -0.00110 -0.00111 -0.00114 -0.00116 -0.00117 -0.00120 -0.00099 -0.00100 -0.00103 0.00049 -0.00042 0.00037 -0.00055 0.00034 -0.00057 0.00062 0.00065 0.00103 0.00150 0.00153 0.00190 0.00052 0.00031 -0.00040 -0.00062 -0.00038 0.00023 0.00013 0.00007 -0.00008 0.00025 -0.00003 -0.00005 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00014 0.00002 -0.00004 0.00003 0.00001 0.00002 0.00016 0.00023 -0.00006 -0.00005 -0.00012 -0.00017 0.00030 -0.00005 -0.00003 -0.00002 -0.00023 0.00001 0.00001 -0.00014 0.00010 0.00001 -0.00003 0.00004 -0.00005 0.00004 -0.00011 0.00004 0.00001 0.00007 -0.00009 -0.00005 -0.00007 0.00008 0.00006 0.00008 0.00021 -0.00001 -0.00019 0.00021 0.00006 0.00031 -0.00042 -0.00003 -0.00005 0.00007 -0.00004 -0.00003 -0.00137 -0.00123 -0.00125 -0.00116 -0.00102 -0.00105 -0.00128 -0.00114 -0.00116 -0.00006 -0.00013 -0.00010 -0.00043 -0.00050 -0.00047 -0.00012 -0.00019 -0.00016 -0.00094 -0.00099 -0.00103 -0.00062 -0.00067 -0.00071 -0.00090 -0.00094 -0.00099 -0.00087 -0.00088 -0.00091 -0.00096 -0.00096 -0.00099 -0.00072 -0.00073 -0.00076 -0.00032 -0.00101 -0.00045 -0.00114 -0.00033 -0.00102 0.00021 0.00026 0.00073 0.00088 0.00092 0.00140 0.00038 0.00024 -0.00032 -0.00045 3.64262 2.97535 2.92904 2.93157 2.93490 2.87960 2.09257 2.09421 2.09171 2.08805 2.09056 2.09077 2.09185 2.08998 2.09082 2.09038 2.09106 2.84112 2.57601 2.07723 2.07601 2.07271 2.07087 1.93013 1.94699 1.86964 1.90635 1.90712 1.90285 2.03809 1.87178 1.88698 1.90252 1.89595 1.86087 1.93855 1.94335 1.92702 1.88649 1.88269 1.88359 1.92341 1.94398 1.94551 1.87886 1.87488 1.89459 1.93900 1.93316 1.93963 1.88401 1.88317 1.88262 2.05929 2.14531 2.07854 1.93031 1.82017 1.79250 1.97602 1.98674 1.94172 2.12641 2.12044 2.03630 -1.15819 0.98135 2.98191 0.96718 3.10672 -1.17590 3.04828 -1.09536 0.90520 -1.02650 1.07693 -3.11425 3.10756 -1.07220 1.01981 1.02736 3.13079 -1.06039 3.05007 0.96597 -1.15302 -1.09405 3.10504 0.98605 0.98879 -1.09530 3.06889 -1.09381 3.09562 1.00320 3.09787 1.00411 -1.08831 1.01550 -1.07825 3.11251 -1.61439 1.53826 2.54528 -0.58526 0.52404 -2.60650 -1.21166 3.03608 0.79569 1.91932 -0.11613 -2.35652 3.12611 -0.00570 -0.00431 -3.13613 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000029 0.005048 0.001302 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.592417e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 8 3 4 5 6 7 10 11 12 13 14 15 16 17 18 19 20 8 9 21 22 23 24 1.9278 1.5744 1.5499 1.5513 1.5531 1.5237 1.1074 1.1082 1.1069 1.105 1.1063 1.1064 1.107 1.106 1.1064 1.1062 1.1065 1.5034 1.3632 1.0992 1.0986 1.0968 1.0958 -DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 4 5 2 2 2 7 7 10 2 2 2 12 12 13 2 2 2 15 15 16 2 2 2 18 18 19 3 3 8 1 1 1 7 7 21 7 7 23 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 4 5 6 5 6 6 7 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 8 9 9 7 21 22 21 22 22 23 24 24 110.5792 111.5408 107.1259 109.2286 109.2768 109.0353 116.7568 107.2483 108.1173 109.0073 108.6434 106.6192 111.0704 111.3537 110.404 108.0872 107.8716 107.9195 110.2062 111.3791 111.4762 107.6486 107.4219 108.5477 111.1016 110.7648 111.1365 107.9412 107.8943 107.8615 117.9768 122.9176 119.1023 110.5863 104.2845 102.6845 113.2414 113.8336 111.2553 121.8305 121.4942 116.673 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0|-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 4 4 4 5 5 5 6 6 6 3 3 3 5 5 5 6 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 2 2 10 10 11 11 3 3 3 9 9 9 3 3 8 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 10 11 7 10 11 7 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 8 9 8 9 8 9 1 21 22 1 21 22 23 24 23 -66.2811 56.2975 170.9229 55.4821 178.0607 -67.314 174.7268 -62.6946 51.9308 -58.8103 61.7112 -178.4274 178.0745 -61.4039 58.4574 58.8702 179.3917 -60.7469 174.8101 55.4027 -66.0038 -62.6487 177.9439 56.5374 56.7053 -62.7022 175.8914 -62.6209 177.4163 57.5308 177.5493 57.5865 -62.299 58.2253 -61.7375 178.377 -92.4789 88.194 145.8598 -33.4673 30.0444 -149.2827 -69.4351 173.9399 45.548 109.9184 -6.7066 -135.0985 179.0911 -0.3408 -0.2288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 131.5386 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0.48576 0.15317 -1.42916 -0.38736 1.03832 -0.23068 0.01889 0.07156 0.43236 1.67251 -0.82964 -2.13814 0.98962 0.75370 0.15848 0.73168 -0.98623 -0.74051 -0.42023 -0.03830 0.10048 -0.70681 -0.70075 0.30736 -0.71565 0.34203 0.49794 0.26190 0.18975 -0.19738 -0.56909 -0.52123 0.41530 3.66652 0.25502 0.29546 1.15150 -0.80972 -1.41612 0.00035 -0.15258 -0.00835 0.13847 -0.03499 -0.04952 0.05643 -0.00018 -0.01616 -0.04142 -0.07426 0.09016 0.02961 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 0.74381 1.22406 0.97372 1.01212 1.08065 0.92069 1.79223 1.80110 1.79539 0.22828 0.22771 0.22803 0.78849 0.89980 0.82907 0.74053 0.92695 0.80023 1.17439 0.81409 0.73115 0.44613 0.84500 0.86125 0.85570 -0.00304 -0.04262 -0.01991 1.17427 0.81409 0.72235 0.70312 0.86421 0.92825 0.88850 0.06083 0.26780 0.15564 1.17424 0.81425 0.72581 0.69294 0.91736 0.88184 0.91998 0.22105 0.15029 0.23287 1.17423 0.81424 0.72558 0.70106 0.92421 0.90256 0.89335 0.24053 0.19503 0.17757 1.17425 0.81423 0.72692 0.69065 0.89647 0.91493 0.90301 0.19099 0.22095 0.19380 1.17446 0.81402 0.75947 0.32475 0.84683 0.91867 0.79485 -0.10424 -0.16638 0.02736 1.17428 0.81404 0.72257 0.89743 0.84967 0.94336 0.87616 0.15703 0.26761 0.16099 1.17440 0.81415 0.75267 0.62015 0.88294 0.93270 0.81753 0.26833 0.12403 0.31810 0.51581 0.26538 0.51597 0.26753 0.51568 0.27566 0.51520 0.25372 0.51483 0.27254 0.51446 0.26884 0.51594 0.27208 0.51738 0.26328 0.51558 0.26932 0.51493 0.26880 0.51547 0.26886 0.51362 0.21380 0.51676 0.18365 0.51800 0.25291 0.51817 0.24866 1.9294 -0.5794 -0.9585 2.2309 -70.8543 -64.1601 -63.9031 3.0771 3.5036 -1.0692 -4.5485 2.1457 2.4027 3.0771 3.5036 -1.0692 72.8711 -24.7100 -4.7495 15.7750 -17.2200 -12.1690 13.6457 -7.5202 0.7911 -2.3806 -1835.3227 -507.2018 -299.1947 92.6159 16.0859 69.0456 -9.4614 21.0980 -6.3367 -391.8878 -337.9382 -136.1324 0.9425 10.2258 14.5829 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 131.5386 AuxInfo=1/0/N:9,4,5,6,3,8,7,2,1/E:(2,3,4)/CRV:1.3,7.3/rA:24ClCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696861 0.000000 3.427594 1.574363 0.000000 5.784789 1.549912 2.568319 0.000000 4.732617 1.551281 2.584284 2.528317 0.000000 5.520194 1.553127 2.516128 2.530578 2.527902 0.000000 2.831016 2.638212 1.523685 3.199537 3.117143 3.932124 0.000000 1.927792 3.539872 2.594406 4.362187 3.400827 4.774164 1.503379 0.000000 3.772230 3.467637 2.537173 3.435084 4.090901 4.807997 1.363155 2.472208 0.000000 4.034374 2.176861 1.107357 2.740653 3.516090 2.729690 2.155667 3.444699 2.701483 0.000000 2.926635 2.189045 1.108234 3.507627 2.865669 2.651689 2.151607 2.669220 3.366894 1.776629 0.000000 6.152730 2.204736 2.813999 1.106851 3.504513 2.775771 3.556944 4.917959 3.577852 2.526640 3.774845 0.000000 5.649951 2.206890 2.841133 1.104963 2.797979 3.507397 2.902232 4.009740 2.838736 3.119503 3.873413 1.790385 0.000000 6.705044 2.195828 3.535238 1.106282 2.759875 2.780849 4.210744 5.233853 4.469592 3.754039 4.353289 1.789004 1.788021 0.000000 5.813379 2.194580 3.543800 2.792129 1.106383 2.741077 4.166115 4.476629 5.023858 4.349964 3.832598 3.798970 3.182366 2.564836 0.000000 4.267086 2.209928 2.812146 3.506664 1.106953 2.808608 3.375626 3.290340 4.569631 3.826324 2.653281 4.376592 3.809809 3.793953 1.786628 0.000000 4.609317 2.210412 2.898319 2.761203 1.105974 3.506321 2.860494 2.968105 3.657828 3.870440 3.341334 3.798409 2.573775 3.072170 1.783252 1.796492 0.000000 5.188133 2.207639 2.780882 3.505777 2.767790 1.106411 4.193272 4.758409 5.274615 3.138539 2.450689 3.809334 4.376270 3.788963 3.063048 2.591834 3.810542 0.000000 6.495492 2.203185 3.499368 2.761289 2.791509 1.106175 4.805431 5.606484 5.605500 3.732843 3.700277 3.092816 3.789914 2.551422 2.544341 3.191789 3.792085 1.789353 0.000000 5.857323 2.208176 2.738143 2.805734 3.504811 1.106536 4.213777 5.263273 4.912969 2.486433 2.941234 2.594313 3.820065 3.172514 3.775725 3.818608 4.378443 1.789111 1.788548 0.000000 2.443450 4.427423 3.544953 5.011125 4.196277 5.768094 2.184656 1.099244 2.609595 4.296618 3.742386 5.570915 4.443086 5.865020 5.209639 4.179256 3.528048 5.822828 6.551520 6.244533 0.000000 2.419355 3.361554 2.830758 4.358706 2.781248 4.521956 2.191281 1.098560 3.307194 3.865835 2.748737 5.095953 4.109041 5.060348 3.793375 2.475658 2.374375 4.397348 5.232475 5.212444 1.814037 0.000000 3.981384 4.443413 3.543851 4.357881 4.836831 5.845389 2.153672 2.699948 1.096822 3.772233 4.263947 4.560234 3.590774 5.323953 5.761328 5.273391 4.208117 6.271912 6.613562 6.001145 2.367095 3.607263 0.000000 4.669604 3.545389 2.785073 3.150722 4.473624 4.744084 2.149383 3.487909 1.095849 2.560464 3.756391 2.985971 2.631030 4.185901 5.288366 5.095932 4.178490 5.377863 5.489026 4.648663 3.704465 4.246911 1.866283 0.000000 2.0557224 0.7195070 0.6333932 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 3916 NPrTT= 18761 LenC2= 3759 LenP2D= 13016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.11D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -773.085121937360 -773.164545298114 -0.079423360753 -773.347243836264 -0.182698538151 -773.345092287868 0.002151548396 -773.349849571060 -0.004757283192 -773.350560825877 -0.000711254818 -773.350569761367 -0.000008935490 -773.350653800150 -0.000084038783 -773.350654036763 -0.000000236613 -773.350654023689 0.000000013074 -773.350654076792 -0.000000053103 -773.350654080555 -0.000000003764 -773.350654080745 -0.000000000190 -773.350654080758 -0.000000000013 -773.350654080755 0.000000000003 -773.350654081 15 7.707755652521e+02 -2.900793445539e+03 8.160816532969e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.59089270e-01 -2.27961845e-01 -3.77088738e-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 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033757297 0.019256499 0.027141050 0.005853999 0.000456741 -0.001026782 -0.004100915 0.000094057 0.003556834 -0.002310310 -0.001897343 -0.000774754 -0.001818914 0.000912246 -0.001515405 -0.001721135 0.000599427 0.002168728 0.011117275 0.008527079 0.000252411 0.025793105 -0.014750052 -0.027081130 -0.003032610 -0.010460127 -0.003469989 0.003026196 -0.004489163 0.002530169 0.000295981 0.008438307 0.000698730 0.000493047 -0.004670734 0.005417026 -0.005068821 -0.003011031 -0.003503240 0.006000283 0.002054260 -0.002220205 0.006181124 0.000350517 -0.001848807 -0.002700236 0.006928503 0.001583940 -0.004955074 -0.002903195 -0.004791713 -0.002108962 0.006357333 0.002495387 0.005265029 0.000190705 -0.003746803 0.000704613 -0.003960190 0.005713052 -0.003188084 -0.003132292 -0.002238655 0.003171182 0.004803632 0.000388767 -0.006067582 -0.004390397 -0.003809920 0.002928108 -0.005304783 0.004081309 0.033757297 0.008341493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -773.360367708804 -773.360396986758 -0.000029277954 -773.360396906847 0.000000079910 -773.360397134672 -0.000000227825 -773.360397149140 -0.000000014467 -773.360397155618 -0.000000006479 -773.360397155891 -0.000000000272 -773.360397155892 -0.000000000002 -773.360397156 8 7.702577601624e+02 -2.888885418618e+03 8.104871699536e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227462. IVT= 69286 IEndB= 69286 NGot= 939524096 MDV= 905369915 LenX= 905369915 LenY= 905353090 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= 8256 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 O O O O O O O O O O O O O O O O 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 -100.676434 -9.954426 -9.926374 -9.919053 -9.902938 -9.897386 -9.884706 -9.882749 -9.880831 -9.154927 -6.980597 -6.967285 -6.966954 -0.773628 -0.743308 -0.705974 -0.622344 -0.618623 -0.613421 -0.606110 -0.498933 -0.469648 -0.427010 -0.422317 -0.406124 -0.389707 -0.384523 -0.366550 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16.564631 34.758208 57.406784 57.410438 57.390918 57.396647 57.399201 57.390510 57.382790 57.394158 561.712909 7.702577601624D+02 PT744.400S 2017-06-29T16:22:28.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl C C C C C C C C H H H H H H H H H H H H H H H -0.012844 0.337861 -0.579069 -0.730620 -0.748378 -0.726196 0.610220 -0.863153 -0.704993 0.218809 0.216500 0.208667 0.231076 0.212636 0.216706 0.211973 0.219344 0.215103 0.216270 0.215673 0.272579 0.299592 0.229084 0.233162 0.00000 -9.89739 -9.88471 -9.88275 -9.88083 -9.15493 -6.98060 -6.96729 -6.96695 -0.77363 -0.74331 -0.70597 -0.62234 -0.61862 -0.61342 -0.60611 -0.49893 -0.46965 -0.42701 -0.42232 -0.40612 -0.38971 -0.38452 -0.36655 -0.35055 -0.34399 -0.33931 -0.31902 -0.31720 -0.31460 -0.29061 -0.28111 -0.27872 -0.24634 -0.24304 -0.22869 -0.06505 0.00444 0.07047 0.09540 0.10389 0.11334 0.11752 0.12359 0.13270 0.13566 0.14421 0.14910 0.15736 0.15866 0.16639 0.17347 0.18524 0.19471 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 23 H 1S 2S 24 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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|23 H 1S|2S|24 H 1S|2S 0.74383 1.22403 0.97405 1.01238 1.08007 0.93023 1.79660 1.79768 1.79293 0.22855 0.22842 0.22876 0.83644 0.85095 0.79095 0.88246 0.89701 0.79680 1.17444 0.81408 0.72984 0.46478 0.83745 0.85461 0.84947 0.00620 -0.03193 -0.01533 1.17429 0.81411 0.72067 0.71061 0.85648 0.92812 0.88267 0.05273 0.26335 0.14661 1.17427 0.81427 0.72431 0.70195 0.91093 0.87602 0.91452 0.22325 0.15417 0.22841 1.17427 0.81427 0.72391 0.71051 0.91796 0.89819 0.88451 0.24037 0.19847 0.17303 1.17428 0.81425 0.72549 0.70035 0.89384 0.90712 0.89604 0.19628 0.21685 0.19065 1.17449 0.81404 0.76184 0.33828 0.84097 0.91264 0.79334 -0.14230 -0.17376 0.05155 1.17447 0.81400 0.72868 0.90361 0.87922 0.89831 0.80739 0.19226 0.23887 0.16259 1.17444 0.81417 0.75293 0.63779 0.87550 0.92920 0.80476 0.27372 0.13652 0.30881 0.51220 0.27384 0.51040 0.26925 0.51122 0.28376 0.51141 0.25732 0.51080 0.27875 0.51059 0.27625 0.51122 0.27712 0.51239 0.27280 0.51116 0.27462 0.51083 0.27612 0.51117 0.27608 0.51130 0.22045 0.51233 0.19488 0.51287 0.26251 0.51326 0.25663 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 Cl C C C C C C C C H H H H H H H H H H H H H H H -0.092159 0.316378 -0.549648 -0.722100 -0.735480 -0.715146 0.628907 -0.799399 -0.707849 0.213959 0.220355 0.205015 0.231268 0.210457 0.213164 0.211666 0.214813 0.214224 0.213049 0.212748 0.268258 0.292789 0.224620 0.230111 0.00000 7.54578885e-01 -4.70080375e-01 -5.16829761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9179 -1.1948 -1.3137 2.6138 -70.2044 -64.9114 -64.4408 4.4462 4.7925 -1.4122 -3.6856 1.6075 2.0781 4.4462 4.7925 -1.4122 60.2860 -39.4194 -11.5936 15.1828 -24.1560 -18.7245 11.5230 -11.1380 -3.1798 -1.5802 -1723.1875 -585.9024 -324.6902 136.2855 50.0292 107.7677 -35.7322 38.3980 -35.1558 -395.4995 -325.7981 -152.7832 -10.8694 18.0289 25.5482 0 -773.3603972 8.265E-9 3.063E-5 -2.7401163,1.1951124,1.5450039,3.3056466,3.5631171,-1.0499508 C01 [X(C8H15Cl1)] 0.7545789 -0.4700804 -0.5168298 @ 0.000024546 -0.000018293 -0.000048066 0.000027542 0.000017274 0.000005312 -0.000011398 0.000009918 0.000105135 0.000051013 -0.000035653 -0.000051598 0.000035138 0.000030126 -0.000040080 0.000004173 0.000001052 -0.000010366 -0.000029111 -0.000036890 0.000044453 -0.000111986 0.000122344 0.000011835 -0.000023808 0.000025126 -0.000031890 0.000005712 0.000010477 -0.000017595 -0.000001591 -0.000011977 -0.000022641 -0.000000524 -0.000018669 0.000024316 -0.000009217 0.000012883 0.000018269 -0.000005606 -0.000019877 0.000011878 0.000011822 -0.000013520 0.000004376 0.000004328 -0.000000842 -0.000002331 0.000027443 -0.000019339 0.000004801 -0.000004735 -0.000004834 -0.000012747 0.000005649 -0.000016993 -0.000013633 -0.000011154 -0.000012900 -0.000002224 0.000021727 -0.000010987 0.000025216 0.000008708 -0.000010416 -0.000010589 -0.000010420 0.000001685 0.000001519 -0.000008252 0.000000302 0.000006651 131.5386 AuxInfo=1/0/N:9,4,5,6,3,8,7,2,1/E:(2,3,4)/CRV:1.3,7.3/rA:24ClCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000096013 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H15Cl)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 131.5386 0 1 AuxInfo=1/0/N:9,4,5,6,3,8,7,2,1/E:(2,3,4)/CRV:1.3,7.3/rA:24ClCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19729.inp" -scrdir="/scratch/" chk=000096013-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096013 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 1.0078250 3 0 0 0 0 0 0 0 0 1 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 (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| 0.000161 0.000057 0.024717 0.009497 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.125871e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 534.7801215217 128 288 128 40 40 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 24 24 24 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 0 131.5386 AuxInfo=1/0/N:9,4,5,6,3,8,7,2,1/E:(2,3,4)/CRV:1.3,7.3/rA:24ClCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696860 0.000000 3.427593 1.574362 0.000000 5.784789 1.549912 2.568319 0.000000 4.732617 1.551281 2.584284 2.528317 0.000000 5.520194 1.553127 2.516129 2.530578 2.527902 0.000000 2.831014 2.638211 1.523684 3.199537 3.117143 3.932124 0.000000 1.927791 3.539871 2.594405 4.362186 3.400827 4.774164 1.503379 0.000000 3.772229 3.467636 2.537172 3.435083 4.090901 4.807997 1.363155 2.472208 0.000000 4.034373 2.176861 1.107357 2.740653 3.516090 2.729690 2.155666 3.444699 2.701482 0.000000 2.926635 2.189045 1.108235 3.507627 2.865670 2.651689 2.151607 2.669220 3.366894 1.776630 0.000000 6.152729 2.204735 2.813999 1.106851 3.504513 2.775770 3.556944 4.917958 3.577852 2.526641 3.774845 0.000000 5.649951 2.206890 2.841134 1.104963 2.797979 3.507397 2.902233 4.009740 2.838736 3.119503 3.873413 1.790385 0.000000 6.705043 2.195829 3.535239 1.106283 2.759875 2.780849 4.210745 5.233853 4.469592 3.754039 4.353289 1.789003 1.788021 0.000000 5.813378 2.194581 3.543800 2.792130 1.106382 2.741077 4.166115 4.476629 5.023857 4.349964 3.832598 3.798970 3.182366 2.564837 0.000000 4.267085 2.209928 2.812147 3.506665 1.106953 2.808608 3.375626 3.290340 4.569631 3.826325 2.653281 4.376592 3.809809 3.793954 1.786628 0.000000 4.609316 2.210412 2.898319 2.761203 1.105975 3.506321 2.860494 2.968104 3.657828 3.870440 3.341334 3.798410 2.573775 3.072171 1.783252 1.796492 0.000000 5.188132 2.207639 2.780882 3.505777 2.767789 1.106411 4.193272 4.758408 5.274615 3.138539 2.450688 3.809334 4.376270 3.788963 3.063048 2.591834 3.810542 0.000000 6.495492 2.203185 3.499368 2.761289 2.791508 1.106175 4.805431 5.606484 5.605500 3.732844 3.700277 3.092816 3.789914 2.551422 2.544341 3.191789 3.792085 1.789353 0.000000 5.857322 2.208176 2.738143 2.805734 3.504810 1.106536 4.213776 5.263273 4.912968 2.486433 2.941234 2.594312 3.820064 3.172514 3.775725 3.818608 4.378443 1.789111 1.788548 0.000000 2.443450 4.427423 3.544953 5.011124 4.196277 5.768094 2.184656 1.099244 2.609594 4.296617 3.742386 5.570915 4.443086 5.865020 5.209639 4.179256 3.528047 5.822828 6.551520 6.244533 0.000000 2.419355 3.361554 2.830758 4.358706 2.781248 4.521956 2.191280 1.098560 3.307193 3.865835 2.748737 5.095953 4.109040 5.060348 3.793375 2.475657 2.374374 4.397348 5.232475 5.212444 1.814037 0.000000 3.981383 4.443413 3.543851 4.357881 4.836831 5.845389 2.153673 2.699948 1.096822 3.772233 4.263947 4.560234 3.590774 5.323954 5.761329 5.273392 4.208117 6.271912 6.613562 6.001145 2.367094 3.607263 0.000000 4.669603 3.545388 2.785073 3.150721 4.473624 4.744084 2.149383 3.487909 1.095849 2.560464 3.756391 2.985971 2.631031 4.185901 5.288366 5.095932 4.178490 5.377863 5.489025 4.648662 3.704465 4.246910 1.866284 0.000000 C8H15Cl 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 0 131.5386 AuxInfo=1/0/N:9,4,5,6,3,8,7,2,1/E:(2,3,4)/CRV:1.3,7.3/rA:24ClCCCCCC3CC3HHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s3;s1s7;s7;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.0557228 0.7195071 0.6333933 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= 3916 NPrTT= 18761 LenC2= 3759 LenP2D= 13016. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 2.11D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -773.108792325824 -773.175387521680 -0.066595195856 -773.353288654069 -0.177901132389 -773.350069021063 0.003219633006 -773.358813578708 -0.008744557645 -773.360277447239 -0.001463868532 -773.360301495483 -0.000024048244 -773.360305704054 -0.000004208571 -773.360368935039 -0.000063230985 -773.360369112865 -0.000000177826 -773.360369098339 0.000000014526 -773.360369130752 -0.000000032414 -773.360369134781 -0.000000004029 -773.360369134977 -0.000000000196 -773.360369134975 0.000000000001 -773.360369134972 0.000000000003 -773.360369135 16 7.702577558498e+02 -2.888885335083e+03 8.104870885762e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227678. IVT= 69502 IEndB= 69502 NGot= 939524096 MDV= 905369699 LenX= 905369699 LenY= 905352874 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= 8256 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35171519. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 4.69D-15 1.33D-09 XBig12= 1.60D+02 8.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 4.69D-15 1.33D-09 XBig12= 2.92D+01 1.41D+00. 72 vectors produced by pass 2 Test12= 4.69D-15 1.33D-09 XBig12= 8.81D-02 3.29D-02. 72 vectors produced by pass 3 Test12= 4.69D-15 1.33D-09 XBig12= 1.28D-05 4.54D-04. 30 vectors produced by pass 4 Test12= 4.69D-15 1.33D-09 XBig12= 1.03D-09 2.92D-06. 3 vectors produced by pass 5 Test12= 4.69D-15 1.33D-09 XBig12= 1.65D-14 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 321 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 104.613 4.445 104.062 -0.183 0.710 78.847 152.905 19.241 193.763 4.411 2.381 128.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.100S 2017-06-29T16:25:48.000+02:00 -100.67644 -9.95443 -9.92639 -9.91905 -9.90295 -9.89739 -9.88471 -9.88274 -9.88083 -9.15493 -6.98060 -6.96729 -6.96696 -0.77363 -0.74331 -0.70598 -0.62235 -0.61862 -0.61342 -0.60611 -0.49893 -0.46965 -0.42701 -0.42232 -0.40613 -0.38970 -0.38452 -0.36656 -0.35055 -0.34399 -0.33931 -0.31902 -0.31720 -0.31460 -0.29061 -0.28111 -0.27872 -0.24633 -0.24304 -0.22870 -0.06505 0.00443 0.07047 0.09540 0.10389 0.11334 0.11752 0.12359 0.13270 0.13565 0.14421 0.14910 0.15735 0.15866 0.16639 0.17348 0.18524 0.19470 0.20394 0.20909 0.21838 0.23195 0.24721 0.26150 0.27393 0.28274 0.28974 0.31084 0.31712 0.33746 0.34708 0.35210 0.36286 0.36718 0.38394 0.38713 0.39956 0.42668 0.44175 0.46229 0.47991 0.50204 0.51220 0.52477 0.55445 0.59711 0.62320 0.64577 0.67788 0.70977 0.72913 0.74585 0.83504 0.85558 0.93857 0.95275 0.95945 0.98670 1.00734 1.02189 1.04311 1.06545 1.08792 1.11398 1.13085 1.14296 1.16560 1.16873 1.19265 1.21757 1.22946 1.28310 1.30255 1.32138 1.42325 5.91582 5.92069 5.93780 8.67460 22.39198 22.52234 22.58175 22.64051 22.64470 22.65754 22.68258 22.70144 217.54722 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 Cl C C C C C C C C H H H H H H H H H H H H H H H -0.092130 0.316326 -0.549683 -0.722020 -0.735386 -0.715211 0.628819 -0.799456 -0.707731 0.213964 0.220339 0.204998 0.231253 0.210460 0.213164 0.211636 0.214794 0.214235 0.213073 0.212745 0.268284 0.292806 0.224614 0.230107 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Cl C C C C C C C C -0.092130 0.316326 -0.115380 -0.075309 -0.095792 -0.075158 0.628819 -0.238366 -0.253011 0.00000 8.54107728e-01 4.24470564e-01 3.83951758e-01 1.04612931e+02 4.44508468e+00 1.04062298e+02 -1.82746953e-01 7.09538050e-01 7.88465003e+01 -19.6594 -10.5353 -0.0024 -0.0018 0.0019 6.2814 47.0800 53.8356 114.4464 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.0460 53.7178 114.4427 158.1712 184.7257 210.2051 258.1817 282.1070 290.1892 299.5987 369.2836 378.1473 404.7601 421.0761 427.4435 553.1833 621.1324 726.3064 754.0042 837.3840 879.6072 907.6496 925.8383 929.1079 933.8732 939.8428 959.9149 985.5461 1022.6558 1030.1350 1117.1543 1156.5092 1207.4027 1236.8710 1244.4269 1273.8478 1306.7245 1325.6294 1370.7074 1372.2195 1398.3341 1426.3751 1455.0860 1458.8163 1462.9950 1468.6526 1472.6294 1482.4797 1487.9722 1496.1335 1648.7831 2964.2059 2965.7081 2970.6986 2978.8559 3037.2326 3058.9944 3061.1440 3062.9937 3065.9208 3067.3311 3069.5341 3073.0369 3091.5428 3150.3671 3195.6417 3.8162 4.2045 2.4388 3.7490 4.3946 1.0456 1.1387 2.0350 1.5867 1.3867 2.2263 2.3317 1.8732 1.9309 3.3218 3.5531 2.6843 1.6443 2.3491 3.0546 1.6367 2.1155 1.7498 1.6657 1.4146 1.2223 1.4036 1.6461 1.4052 1.4609 1.1569 1.2735 2.2877 2.7796 1.1609 2.5512 1.5209 2.1524 1.2162 1.2072 1.2124 1.1573 1.1124 1.0703 1.0628 1.0516 1.0770 1.0626 1.0624 1.0595 4.8234 1.0347 1.0348 1.0377 1.0576 1.1024 1.1004 1.0968 1.0968 1.0699 1.0903 1.0986 1.0985 1.0626 1.1112 1.1143 0.0050 0.0071 0.0188 0.0553 0.0884 0.0272 0.0447 0.0954 0.0787 0.0733 0.1789 0.1964 0.1808 0.2017 0.3576 0.6406 0.6102 0.5110 0.7869 1.2620 0.7461 1.0268 0.8837 0.8472 0.7269 0.6361 0.7620 0.9420 0.8659 0.9134 0.8507 1.0036 1.9649 2.5054 1.0592 2.4391 1.5301 2.2285 1.3463 1.3393 1.3967 1.3873 1.3877 1.3421 1.3402 1.3364 1.3762 1.3759 1.3859 1.3973 7.7256 5.3563 5.3625 5.3954 5.5292 5.9915 6.0669 6.0553 6.0630 5.9256 6.0441 6.0989 6.1120 5.9837 6.4979 6.7048 0.7462 0.9656 1.2029 1.5184 1.9647 0.1790 0.8389 1.2042 0.1759 0.3043 1.6338 0.5373 0.8619 1.0481 3.5322 26.1844 16.4868 28.1850 1.4493 14.1892 1.5870 3.1543 2.5299 2.3203 4.3229 0.3475 61.8974 4.7975 0.9026 0.8061 1.2321 4.9454 5.4817 32.8023 12.8928 1.9337 2.6803 14.9958 24.1552 22.6972 10.3004 14.9575 10.1262 4.9288 1.1468 3.9631 1.2039 9.9533 7.9973 30.5604 12.5515 43.5932 34.7576 15.8649 20.1969 9.8653 1.7024 14.0568 3.2839 41.7004 40.6400 79.7839 75.5490 6.8574 7.6460 19.8401 17 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.09 -0.07 0.10 -0.05 -0.03 0.01 0.00 0.06 -0.04 -0.05 -0.04 0.19 -0.12 -0.18 -0.06 -0.01 0.06 -0.06 0.00 0.09 -0.08 0.01 0.15 -0.02 -0.01 0.08 -0.17 0.06 0.07 -0.02 -0.04 0.08 -0.09 0.00 0.07 0.24 -0.08 -0.10 0.24 -0.07 -0.09 0.22 -0.14 -0.28 -0.07 -0.17 -0.14 -0.19 -0.09 -0.23 0.01 -0.01 0.06 -0.19 -0.03 0.01 -0.04 0.04 0.16 -0.02 -0.04 0.20 -0.14 0.03 0.28 0.10 -0.01 0.11 -0.21 0.00 0.04 -0.20 -0.15 0.12 0.05 0.06 -0.01 0.02 0.05 -0.12 0.00 -0.09 0.08 0.11 0.09 -0.11 -0.02 0.20 0.13 -0.02 0.02 -0.10 -0.05 0.04 -0.06 0.00 -0.01 -0.11 -0.16 0.02 -0.18 -0.03 0.09 -0.15 0.08 -0.12 0.17 0.14 -0.17 -0.02 0.16 -0.07 0.14 0.10 0.10 -0.04 -0.01 0.18 -0.17 -0.09 0.00 -0.20 0.01 0.29 0.08 -0.12 0.19 0.19 0.01 0.21 0.22 0.01 0.15 -0.03 0.09 0.03 -0.13 -0.07 -0.02 -0.10 -0.19 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