Gaussian 09 GINC-KIMIK2080 CBGUSER 000018825 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 147.538 0 1 AuxInfo=1/0/N:5,6,7,8,9,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s6;s7;s1s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11763.inp" -scrdir="/scratch/" chk=000018825.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 000018825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 19 4 5 11 6 7 12 13 14 8 15 9 16 10 17 10 18 1.721 1.4323 0.9724 1.4916 1.5317 1.0967 1.3948 1.3949 1.0955 1.0948 1.0968 1.3948 1.0868 1.3949 1.0848 1.3949 1.0869 1.3949 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 8 9 9 108.3049 110.0086 108.558 107.5435 112.7523 109.8808 107.9385 119.998 119.9927 120.0094 112.3916 112.2197 109.1913 109.6741 105.1623 107.8632 119.9965 120.7158 119.2876 119.9946 122.5411 117.4536 120.003 119.2026 120.7943 119.9971 119.2264 120.776 120.002 119.9986 119.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 1 9 1 9 1 8 1 8 43.0636 166.8719 -76.585 -88.7174 91.3325 149.9502 -29.9999 29.4989 -150.4512 -49.7954 -173.9642 66.4957 72.3574 -51.8114 -171.3515 -166.0841 69.7472 -49.7929 -179.9462 0.1674 0.0039 -179.8825 179.9506 -1.2693 0.0005 178.7806 -0.0092 -179.9743 179.8788 -0.0862 0.0004 179.7388 -178.8408 0.8977 179.983 0.0101 -0.0525 179.9746 -179.9786 -0.0057 0.2871 -179.74 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3198 LenP2D= 11313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 7.27D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00325 0.00922 0.01751 0.02130 0.02156 0.02156 0.02157 0.02158 0.02168 0.02192 0.02236 0.04790 0.05631 0.05673 0.06301 0.08079 0.14572 0.15849 0.15998 0.16002 0.16052 0.16090 0.16237 0.16490 0.17919 0.18355 0.21129 0.21988 0.23098 0.23970 0.25036 0.27540 0.29733 0.33842 0.34143 0.34308 0.34389 0.34549 0.35161 0.35186 0.35339 0.35852 0.39496 0.42257 0.42683 0.45109 0.46618 0.47160 0.50254 0.53301 RFO step: Lambda=-1.43018235D-07. 1 2 3 0.00218158 0.00000324 0.00000000 0.00000310 0.00000182 0.00000182 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.45013 2.79560 1.87391 2.88593 2.90447 2.10223 2.67571 2.68150 2.08589 2.08627 2.08506 2.67221 2.07315 2.66729 2.06999 2.65952 2.06701 2.66346 2.06736 1.89877 1.94571 1.83442 1.91351 1.96796 1.89757 1.90350 2.10846 2.09949 2.07512 1.92172 1.93149 1.91825 1.89446 1.89381 1.90348 2.11296 2.09247 2.07775 2.10986 2.08023 2.09307 2.06900 2.11125 2.10291 2.07212 2.11099 2.10008 2.07812 2.07779 2.12726 0.94493 3.08233 -1.15716 -2.43164 0.72647 1.79289 -1.33219 -0.32022 2.83790 -1.07606 3.11267 1.00922 1.04689 -1.04757 3.13216 -3.12657 1.06215 -1.04130 -3.11510 0.02708 0.01020 -3.13080 3.11917 -0.02941 -0.00622 3.12839 -0.00652 3.14159 3.13449 -0.00059 -0.00129 3.13999 -3.13584 0.00543 -3.13777 -0.00128 -0.00267 3.13383 -3.14156 0.00514 0.00035 -3.13614 0.00008 0.00002 -0.00008 -0.00001 -0.00002 -0.00002 0.00002 -0.00011 0.00001 -0.00001 0.00000 -0.00004 -0.00001 0.00008 -0.00003 0.00002 -0.00001 -0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00004 0.00004 0.00004 0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00003 0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 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 0.00049 -0.00010 -0.00007 0.00011 -0.00003 -0.00008 0.00019 -0.00030 0.00005 -0.00006 0.00000 -0.00005 -0.00001 0.00017 -0.00001 0.00007 -0.00004 -0.00013 -0.00004 0.00003 0.00000 -0.00017 0.00036 0.00003 -0.00022 0.00004 -0.00023 0.00017 0.00007 -0.00031 0.00012 0.00016 -0.00005 0.00003 0.00005 0.00000 -0.00010 0.00010 -0.00004 -0.00002 0.00006 -0.00011 0.00018 -0.00007 -0.00002 0.00003 -0.00001 -0.00007 -0.00003 0.00010 0.00319 0.00312 0.00324 -0.00388 -0.00317 -0.00369 -0.00298 -0.00359 -0.00288 -0.00020 -0.00001 -0.00026 -0.00029 -0.00011 -0.00035 -0.00055 -0.00036 -0.00061 0.00061 0.00035 -0.00009 -0.00035 -0.00044 -0.00051 0.00027 0.00019 -0.00019 0.00002 0.00007 0.00028 -0.00016 -0.00022 -0.00008 -0.00014 0.00052 0.00031 0.00031 0.00010 -0.00035 -0.00013 -0.00028 -0.00007 0.00006 -0.00001 -0.00006 0.00001 -0.00002 0.00004 -0.00002 -0.00008 0.00001 0.00002 -0.00001 -0.00011 -0.00001 0.00011 -0.00005 0.00005 0.00001 -0.00015 0.00002 0.00013 0.00002 0.00014 -0.00012 -0.00011 0.00011 -0.00004 -0.00006 -0.00008 0.00014 0.00040 0.00014 -0.00035 -0.00004 -0.00011 -0.00004 -0.00011 0.00002 0.00008 -0.00005 0.00020 -0.00015 0.00000 -0.00002 0.00003 -0.00010 -0.00008 0.00017 -0.00011 0.00000 0.00011 0.00227 0.00223 0.00220 0.00015 -0.00017 0.00003 -0.00029 0.00008 -0.00024 0.00075 0.00045 0.00064 0.00080 0.00050 0.00070 0.00083 0.00053 0.00073 -0.00026 0.00014 0.00005 0.00045 -0.00003 -0.00021 -0.00033 -0.00052 0.00033 -0.00008 -0.00006 -0.00047 0.00022 0.00031 0.00040 0.00049 -0.00059 -0.00045 -0.00018 -0.00005 0.00032 0.00018 0.00023 0.00010 0.00055 -0.00010 -0.00014 0.00012 -0.00005 -0.00004 0.00017 -0.00038 0.00005 -0.00004 -0.00002 -0.00016 -0.00002 0.00028 -0.00007 0.00012 -0.00003 -0.00028 -0.00003 0.00016 0.00002 -0.00002 0.00024 -0.00009 -0.00012 -0.00001 -0.00030 0.00009 0.00020 0.00009 0.00025 -0.00020 -0.00008 -0.00008 0.00001 -0.00010 -0.00008 0.00018 -0.00009 0.00018 -0.00010 -0.00011 0.00016 -0.00004 -0.00011 -0.00005 0.00016 -0.00018 -0.00003 0.00021 0.00546 0.00535 0.00544 -0.00374 -0.00334 -0.00366 -0.00327 -0.00351 -0.00311 0.00055 0.00043 0.00039 0.00050 0.00039 0.00034 0.00029 0.00017 0.00013 0.00035 0.00048 -0.00004 0.00009 -0.00046 -0.00072 -0.00007 -0.00033 0.00014 -0.00005 0.00001 -0.00018 0.00006 0.00009 0.00033 0.00035 -0.00007 -0.00015 0.00012 0.00005 -0.00003 0.00005 -0.00005 0.00002 3.45067 2.79550 1.87377 2.88605 2.90442 2.10219 2.67588 2.68112 2.08595 2.08623 2.08505 2.67205 2.07313 2.66757 2.06992 2.65964 2.06698 2.66318 2.06733 1.89893 1.94572 1.83440 1.91375 1.96787 1.89745 1.90349 2.10816 2.09958 2.07532 1.92181 1.93174 1.91806 1.89438 1.89373 1.90349 2.11286 2.09239 2.07793 2.10978 2.08041 2.09297 2.06889 2.11141 2.10287 2.07200 2.11094 2.10024 2.07793 2.07777 2.12747 0.95039 3.08768 -1.15172 -2.43538 0.72312 1.78923 -1.33545 -0.32372 2.83478 -1.07551 3.11310 1.00960 1.04739 -1.04718 3.13250 -3.12628 1.06232 -1.04117 -3.11474 0.02757 0.01017 -3.13071 3.11871 -0.03014 -0.00628 3.12805 -0.00638 3.14154 3.13450 -0.00077 -0.00123 3.14007 -3.13552 0.00579 -3.13785 -0.00143 -0.00254 3.13387 -3.14159 0.00518 0.00030 -3.13612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000026 0.007170 0.002183 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.546694e-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 1 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 19 4 5 11 6 7 12 13 14 8 15 9 16 10 17 10 18 1.8257 1.4794 0.9916 1.5272 1.537 1.1125 1.4159 1.419 1.1038 1.104 1.1034 1.4141 1.0971 1.4115 1.0954 1.4074 1.0938 1.4094 1.094 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 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 3 2 2 2 4 4 5 3 3 6 3 3 3 12 12 13 4 4 8 4 4 9 6 6 10 7 7 10 1 1 8 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 19 4 5 11 5 11 11 6 7 7 12 13 14 13 14 14 8 15 15 9 16 16 10 17 17 10 18 18 8 9 9 108.7913 111.4807 105.1047 109.636 112.7557 108.7225 109.0624 120.8059 120.2919 118.8956 110.1063 110.666 109.9077 108.5447 108.5072 109.0615 121.0639 119.89 119.0461 120.8862 119.1886 119.924 118.5452 120.9659 120.4879 118.7235 120.9506 120.3259 119.0674 119.0487 121.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 19 2 2 5 5 11 11 2 2 2 4 4 4 11 11 11 3 3 7 7 3 3 6 6 4 4 15 15 4 4 16 16 6 6 17 17 7 7 18 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 5 11 6 7 6 7 6 7 12 13 14 12 13 14 12 13 14 8 15 8 15 9 16 9 16 10 17 10 17 10 18 10 18 1 9 1 9 1 8 1 54.1407 176.6044 -66.3002 -139.3228 41.6236 102.725 -76.3287 -18.347 162.5994 -61.6536 178.3427 57.8238 59.9824 -60.0213 179.4598 -179.1395 60.8569 -59.6621 -178.482 1.5516 0.5846 -179.3818 178.7154 -1.6851 -0.3561 179.2433 -0.3737 179.9998 179.593 -0.0336 -0.074 179.9079 -179.6706 0.3114 -179.7812 -0.0734 -0.1528 179.555 -179.9979 0.2942 0.02 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 147.538 AuxInfo=1/0/N:5,6,7,8,9,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s6;s7;s1s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.631156 0.000000 6.002262 1.432286 0.000000 4.510707 2.395438 1.491556 0.000000 6.743775 2.407051 1.531677 2.517516 0.000000 4.000140 3.220957 2.500090 1.394789 3.760791 0.000000 4.000163 3.243934 2.500130 1.394913 2.869539 2.416067 0.000000 2.703439 4.449336 3.781836 2.415846 4.883259 1.394839 2.789789 0.000000 2.703390 4.466073 3.781971 2.416022 4.235324 2.789864 1.394944 2.416080 0.000000 1.721018 4.958056 4.281244 2.789689 5.073861 2.416048 2.416063 1.394931 1.394927 0.000000 6.457821 2.049700 1.096736 2.130763 2.140942 2.630087 3.354716 4.001067 4.510689 4.766912 0.000000 6.819112 2.622445 2.196469 2.907451 1.095482 4.279012 2.821359 5.260643 4.162376 5.213696 3.065239 0.000000 6.551555 3.372722 2.193832 2.749296 1.094806 3.888851 2.920410 4.863973 4.130981 4.962858 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3.417587 2.401004 4.369295 3.402310 4.431052 0.000000 4.972058 2.655454 2.747710 2.174738 3.246932 3.431878 1.095391 3.926809 2.175934 3.423507 3.786182 2.735050 3.886135 4.079797 4.341711 0.000000 2.923236 5.819557 4.746297 3.457790 5.583441 2.188082 3.925222 1.093812 3.450131 2.176952 4.740958 5.920296 5.249019 6.546021 2.509599 5.020578 0.000000 2.921926 4.976718 4.740165 3.457158 5.319740 3.921837 2.185723 3.448863 1.093999 2.177257 5.578430 4.847862 5.582226 6.321526 5.018827 2.520579 4.346622 0.000000 6.655381 0.991628 2.029026 2.626418 3.271282 3.685618 3.018521 4.744550 4.237553 4.944628 2.430778 3.543721 4.156132 3.543200 4.027145 2.858783 5.657613 4.899005 0.000000 3.3023416 0.5074953 0.4783854 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 16889 LenC2= 3188 LenP2D= 11216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.694644961303 -844.741294701197 -0.046649739894 -844.899481577177 -0.158186875980 -844.904933210138 -0.005451632961 -844.919075874856 -0.014142664718 -844.919708796600 -0.000632921743 -844.919742603029 -0.000033806429 -844.919745865080 -0.000003262052 -844.919785773279 -0.000039908199 -844.919785798397 -0.000000025118 -844.919785807167 -0.000000008770 -844.919785950775 -0.000000143608 -844.919785954671 -0.000000003896 -844.919785954794 -0.000000000123 -844.919785954802 -0.000000000008 -844.919785954802 0.000000000000 -844.919785955 16 8.423986819430e+02 -3.128500949426e+03 8.718954627691e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.18936226e-02 2.50255874e-01 -3.24502237e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.045988149 -0.003565440 0.002440397 -0.023580530 -0.007337809 0.021766404 -0.004283004 -0.010635462 -0.020237158 -0.008721804 -0.003660582 -0.005473289 -0.012403522 0.004639120 0.002556271 0.002825927 0.004232516 -0.000623420 0.009317987 -0.007059591 0.004791702 0.006931303 0.013771582 -0.001642266 0.002776521 -0.011959689 0.003798763 -0.029367627 0.003120923 -0.002123802 0.000702557 0.006627888 -0.009967550 0.003889528 -0.003018214 0.004379239 0.003625679 -0.000719110 -0.003904615 -0.005353686 0.001704120 -0.001790520 -0.003410169 0.005372481 -0.002832354 -0.005976862 -0.002618491 -0.000619516 0.005231244 0.003105328 -0.000644250 0.004486407 -0.003925843 0.000963583 0.007321902 0.011926271 0.009162381 0.045988149 0.010449373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.934882536133 -844.934905609426 -0.000023073293 -844.934905126624 0.000000482802 -844.934905937471 -0.000000810847 -844.934905945546 -0.000000008075 -844.934905955975 -0.000000010428 -844.934905956265 -0.000000000290 -844.934905956298 -0.000000000034 -844.934905956292 0.000000000007 -844.934905956 9 8.416779677577e+02 -3.103945768398e+03 8.601313618558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 402653184 MDV= 370573456 LenX= 370573456 LenY= 370557139 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= 8001 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 O O O O O O O O O O O O O O O O O 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 -100.704770 -18.764537 -9.972331 -9.964578 -9.927032 -9.926434 -9.926049 -9.924826 -9.921195 -9.889759 -9.183796 -7.009517 -6.995860 -6.995506 -0.931883 -0.813831 -0.768256 -0.707105 -0.695323 -0.657143 -0.574129 -0.567181 -0.529835 -0.479210 -0.458042 -0.428843 -0.415096 -0.400094 -0.391607 -0.375614 -0.349769 -0.346901 -0.339989 -0.327530 -0.316738 -0.289693 -0.282466 -0.270813 -0.244930 -0.233948 -0.217596 -0.056172 -0.054308 -0.016946 0.044902 0.076270 0.095376 0.104037 0.107802 0.124013 0.139883 0.148168 0.149170 0.162187 0.166327 0.180965 0.197975 0.208492 0.229217 0.244493 0.252891 0.277077 0.282603 0.294807 0.308335 0.327852 0.333996 0.341626 0.354186 0.358304 0.367097 0.383633 0.394966 0.400383 0.411310 0.418047 0.441646 0.446314 0.468325 0.489499 0.511598 0.532154 0.563336 0.605802 0.620134 0.622981 0.678823 0.686156 0.696818 0.729828 0.735801 0.771244 0.794315 0.835317 0.883217 0.912059 0.935548 0.952825 0.968012 1.024592 1.041258 1.053017 1.063540 1.101143 1.104267 1.159316 1.187017 1.198516 1.297983 1.338885 1.442481 1.640408 5.873082 5.903832 5.908223 8.798326 22.270258 22.488417 22.554976 22.572698 22.631152 22.637083 22.686441 22.763840 41.487874 217.699090 137.016900 29.118685 15.956741 15.960273 15.954932 15.954871 15.954858 15.954980 15.954718 15.956116 21.398065 20.479104 20.497479 20.497533 2.511747 1.870993 2.244167 1.837556 1.616388 1.784501 1.527117 1.572499 1.492336 1.419507 1.312369 1.606655 1.380420 1.333827 1.227326 1.291886 1.429030 1.449537 1.250502 1.374318 1.371344 1.798859 2.053348 2.377969 1.158893 2.017592 1.873039 1.393016 1.573886 2.657205 1.524257 1.675596 1.215996 1.382527 1.111931 1.691420 1.235903 1.341905 1.424837 1.411666 1.043057 1.026523 1.269205 1.124872 1.400218 1.397949 1.138230 1.335570 1.337420 1.370557 1.376832 1.376212 1.905980 1.875600 1.853111 1.643500 1.817991 2.106186 1.706750 1.926496 1.910761 1.840205 2.494765 2.082716 1.715333 1.815725 2.579183 2.183141 2.143144 3.360529 2.151025 2.760689 2.387818 3.089494 2.434111 2.501391 2.653401 2.757893 2.868048 2.978655 2.715827 3.105548 3.005810 3.032118 3.007986 3.018366 3.024682 2.691117 3.290791 2.706143 2.637079 2.517030 3.105723 2.580097 2.895588 2.719344 3.012055 4.765051 16.519422 16.515627 16.580557 34.856331 57.408710 57.411486 57.407931 57.407015 57.382558 57.390928 57.396751 57.383346 105.851424 561.911071 8.416779677577D+02 PT848.300S 2017-04-25T03:06:40.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.002819 -0.426672 -0.196834 0.456400 -0.728002 -0.392003 -0.344657 -0.206595 -0.223547 -0.170235 0.198241 0.226337 0.221119 0.239524 0.249802 0.246870 0.254827 0.254362 0.343883 0.00000 -9.92643 -9.92605 -9.92483 -9.92119 -9.88976 -9.18380 -7.00952 -6.99586 -6.99551 -0.93188 -0.81383 -0.76826 -0.70710 -0.69532 -0.65714 -0.57413 -0.56718 -0.52983 -0.47921 -0.45804 -0.42884 -0.41510 -0.40009 -0.39161 -0.37561 -0.34977 -0.34690 -0.33999 -0.32753 -0.31674 -0.28969 -0.28247 -0.27081 -0.24493 -0.23395 -0.21760 -0.05617 -0.05431 -0.01695 0.04490 0.07627 0.09538 0.10404 0.10780 0.12401 0.13988 0.14817 0.14917 0.16219 0.16633 0.18097 0.19797 0.20849 0.22922 0.24449 0.25289 0.27708 0.28260 0.29481 0.30834 0.32785 0.33400 0.34163 0.35419 0.35830 0.36710 0.38363 0.39497 0.40038 0.41131 0.41805 0.44165 0.44631 0.46833 0.48950 0.51160 0.53215 0.56334 0.60580 0.62013 0.62298 0.67882 0.68616 0.69682 0.72983 0.73580 0.77124 0.79431 0.83532 0.88322 0.91206 0.93555 0.95282 0.96801 1.02459 1.04126 1.05302 1.06354 1.10114 1.10427 1.15932 1.18702 1.19852 1.29798 1.33888 1.44248 1.64041 5.87308 5.90383 5.90822 8.79833 22.27026 22.48842 22.55498 22.57270 22.63115 22.63708 22.68644 22.76384 41.48787 217.69909 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.70477 -18.76454 -9.97233 -9.96458 -9.92703 -9.92643 -9.92605 -9.92483 -9.92119 -9.88976 -9.18380 -7.00952 -6.99586 -6.99551 -0.93188 -0.81383 -0.76826 -0.70710 -0.69532 -0.65714 -0.57413 -0.56718 -0.52983 -0.47921 -0.45804 -0.42884 -0.41510 -0.40009 -0.39161 -0.37561 -0.34977 -0.34690 -0.33999 -0.32753 -0.31674 -0.28969 -0.28247 -0.27081 -0.24493 -0.23395 -0.21760 -0.05617 -0.05431 -0.01695 0.04490 0.07627 0.09538 0.10404 0.10780 0.12401 0.13988 0.14817 0.14917 0.16219 0.16633 0.18097 0.19797 0.20849 0.22922 0.24449 0.25289 0.27708 0.28260 0.29481 0.30834 0.32785 0.33400 0.34163 0.35419 0.35830 0.36710 0.38363 0.39497 0.40038 0.41131 0.41805 0.44165 0.44631 0.46833 0.48950 0.51160 0.53215 0.56334 0.60580 0.62013 0.62298 0.67882 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0.21599 0.08957 0.39224 -0.05604 0.13681 0.05218 -0.22283 0.15410 -0.06974 0.14746 -0.24082 -0.06360 0.05384 -0.16441 -0.02356 0.04094 -0.15430 -0.23626 -0.41366 0.10931 0.35349 -0.09687 0.11055 0.33880 0.13459 0.05061 0.05865 -0.02524 -0.05776 0.08709 -0.19438 -0.15342 0.30927 0.13491 0.08516 1.51637 0.01290 -1.11553 -0.28732 0.37280 0.10665 0.07799 0.32685 0.71379 0.07472 -0.26196 0.02869 0.00275 0.03292 -0.38134 0.38977 0.20091 0.08706 -0.09823 0.00023 -0.00106 0.01072 -0.01160 -0.02795 0.00780 0.01349 -0.04098 -0.04144 0.02548 0.00281 0.00788 -0.03226 -0.00223 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97455 1.01048 1.08740 0.92828 1.78193 1.80292 1.80271 0.22891 0.22747 0.22773 0.65842 0.92369 0.91835 0.56697 0.97161 0.97950 1.13239 0.85945 0.94690 0.92298 1.24130 1.22764 0.95981 0.47758 0.45629 0.22155 1.17445 0.81405 0.73995 0.61333 0.86359 0.93611 0.74263 0.09219 0.19703 0.02383 1.17441 0.81399 0.75721 0.39696 0.90503 0.86928 0.80954 -0.15133 -0.14366 0.13062 1.17425 0.81431 0.72950 0.67483 0.91925 0.89609 0.89684 0.20929 0.18221 0.18006 1.17439 0.81406 0.75185 0.55719 0.91300 0.88688 0.81067 0.09737 0.19809 0.22448 1.17439 0.81403 0.75268 0.54926 0.91891 0.87904 0.81256 0.07586 0.17164 0.21952 1.17438 0.81410 0.75383 0.51587 0.92233 0.87744 0.81592 0.04136 0.09953 0.18487 1.17438 0.81409 0.75348 0.52296 0.91785 0.88271 0.81522 0.00090 0.13827 0.18779 1.17452 0.81399 0.75211 0.64383 0.74730 0.91660 0.86449 -0.04549 0.06372 0.17567 0.51722 0.28311 0.50883 0.25853 0.50873 0.27522 0.50887 0.25276 0.51453 0.24626 0.51168 0.21535 0.51155 0.23268 0.51143 0.23305 0.48930 0.17053 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.058776 -0.445890 -0.197168 0.437950 -0.676615 -0.427979 -0.367878 -0.199640 -0.207642 -0.106731 0.199668 0.232642 0.216059 0.238369 0.239217 0.272973 0.255762 0.255512 0.340167 0.00000 -3.83544797e-01 4.94900089e-01 -1.38172565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9749 1.2579 -0.3512 1.6297 -77.6258 -61.7169 -64.2092 -2.5397 2.5886 -2.2293 -9.7752 6.1338 3.6414 -2.5397 2.5886 -2.2293 -67.2393 14.9009 9.5297 -20.8258 14.6964 -13.3203 -25.3626 9.4585 0.7811 -9.9008 -2547.6830 -283.0390 -254.3370 -20.9746 55.1029 -8.9706 23.3661 -13.3518 46.5768 -435.2664 -445.7686 -85.6290 17.5601 -0.1607 -13.2701 0 -844.934906 5.788E-9 5.808E-5 -7.2676144,4.5603221,2.7072923,-1.8882279,1.9245571,-1.6574595 C01 [X(C8H9Cl1O1)] -0.3835448 0.4949001 -0.1381726 @ 0.000082531 -0.000002075 -0.000007907 0.000091543 -0.000011574 0.000079717 -0.000034935 0.000010339 -0.000036670 0.000101668 -0.000083793 0.000070704 0.000047895 0.000056321 0.000003591 0.000035131 0.000042940 -0.000036121 -0.000219478 0.000054950 -0.000063594 -0.000025742 0.000030184 -0.000002352 0.000168249 0.000034747 -0.000034403 -0.000162982 -0.000069643 0.000049634 0.000013863 -0.000018489 0.000006256 -0.000017671 -0.000014586 -0.000020513 -0.000017249 -0.000009074 0.000005011 -0.000001146 0.000005739 0.000009932 -0.000006952 -0.000007032 0.000024839 0.000041549 0.000010379 0.000009864 -0.000002905 -0.000007212 0.000007841 -0.000017720 -0.000006252 -0.000011651 -0.000075647 -0.000015869 -0.000054178 147.538 AuxInfo=1/0/N:5,6,7,8,9,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s6;s7;s1s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000018825 EM64L-G09RevD.01 25-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H9ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 147.538 0 1 AuxInfo=1/0/N:5,6,7,8,9,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s6;s7;s1s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30484.inp" -scrdir="/scratch/" chk=000018825-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 000018825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 3 0 0 0 0 0 0 0 0 0 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 (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| 0.000232 0.000071 0.035095 0.016324 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.324246e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 557.2015653712 126 288 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:5,6,7,8,9,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s6;s7;s1s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.860522 0.000000 6.169962 1.479367 0.000000 4.643027 2.485032 1.527168 0.000000 6.892105 2.394961 1.536980 2.551546 0.000000 4.107964 3.704058 2.559668 1.415924 3.514486 0.000000 4.108153 2.937489 2.555761 1.418991 3.277224 2.441333 0.000000 2.794749 4.868965 3.864670 2.463881 4.725640 1.414074 2.831451 0.000000 2.796195 4.305293 3.858822 2.462125 4.548840 2.827893 1.411470 2.462235 0.000000 1.825728 5.083968 4.344264 2.817300 5.122311 2.425329 2.427117 1.407359 1.409440 0.000000 6.618892 2.128885 1.112453 2.158805 2.171798 2.639242 3.440194 4.045626 4.609572 4.823944 0.000000 6.760002 2.647143 2.178787 2.807659 1.103808 3.958264 3.030260 4.970136 4.260484 5.068022 3.091396 0.000000 6.767282 3.376717 2.186054 2.816636 1.104007 3.388142 3.674833 4.525749 4.745418 5.075518 2.521606 1.792308 0.000000 7.967453 2.611459 2.175921 3.499782 1.103369 4.436406 4.250199 5.725468 5.579345 6.179830 2.502019 1.791369 1.797747 0.000000 4.964848 4.025196 2.768486 2.180957 3.673497 1.097064 3.438704 2.170147 3.924917 3.417587 2.401004 4.369294 3.402309 4.431051 0.000000 4.972058 2.655454 2.747710 2.174739 3.246933 3.431879 1.095392 3.926809 2.175934 3.423507 3.786183 2.735051 3.886136 4.079798 4.341712 0.000000 2.923235 5.819557 4.746296 3.457790 5.583441 2.188082 3.925222 1.093812 3.450131 2.176952 4.740958 5.920296 5.249019 6.546021 2.509599 5.020579 0.000000 2.921926 4.976717 4.740165 3.457158 5.319740 3.921836 2.185723 3.448862 1.093999 2.177256 5.578429 4.847862 5.582226 6.321527 5.018826 2.520579 4.346622 0.000000 6.655381 0.991628 2.029027 2.626417 3.271283 3.685618 3.018521 4.744549 4.237552 4.944628 2.430778 3.543722 4.156133 3.543200 4.027145 2.858782 5.657613 4.899005 0.000000 C8H9ClO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.538 AuxInfo=1/0/N:5,6,7,8,9,3,4,10,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3/rA:19ClOCC3CC3C3C3C3C3HHHHHHHHH/rB:;s2;s3;s3;s4;s4;s6;s7;s1s8s9;s3;s5;s5;s5;s6;s7;s8;s9;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.3023423 0.5074953 0.4783854 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= 3403 NPrTT= 16889 LenC2= 3188 LenP2D= 11216. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 8.12D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 122 122 122 122 122 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -844.732687038049 -844.771012776687 -0.038325738638 -844.918993270486 -0.147980493799 -844.922140538642 -0.003147268156 -844.934049368315 -0.011908829672 -844.934717411050 -0.000668042735 -844.934762496846 -0.000045085796 -844.934766773354 -0.000004276508 -844.934912365068 -0.000145591714 -844.934912291728 0.000000073340 -844.934912450570 -0.000000158842 -844.934912608432 -0.000000157862 -844.934912610623 -0.000000002191 -844.934912610807 -0.000000000183 -844.934912610822 -0.000000000015 -844.934912610829 -0.000000000007 -844.934912611 16 8.416778662524e+02 -3.103945536447e+03 8.601311922128e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33058717. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 2.48D+02 9.69D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 5.16D+01 1.07D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 4.24D-01 1.37D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 5.12D-04 3.61D-03. 36 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 5.26D-08 2.70D-05. 5 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 3.47D-12 2.69D-07. 1 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 9.05D-16 6.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.131 1.188 90.925 -0.464 -4.430 56.123 246.124 -0.614 184.884 -6.025 -14.464 83.310 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.900S 2017-04-25T03:08:52.000+02:00 -100.70478 -18.76453 -9.97233 -9.96458 -9.92704 -9.92644 -9.92606 -9.92484 -9.92120 -9.88976 -9.18380 -7.00952 -6.99587 -6.99551 -0.93188 -0.81384 -0.76826 -0.70711 -0.69533 -0.65714 -0.57413 -0.56718 -0.52984 -0.47921 -0.45804 -0.42885 -0.41510 -0.40009 -0.39161 -0.37562 -0.34977 -0.34690 -0.33999 -0.32753 -0.31674 -0.28970 -0.28246 -0.27082 -0.24493 -0.23395 -0.21760 -0.05617 -0.05432 -0.01695 0.04490 0.07627 0.09537 0.10404 0.10780 0.12402 0.13988 0.14817 0.14917 0.16218 0.16631 0.18096 0.19797 0.20847 0.22921 0.24448 0.25288 0.27705 0.28259 0.29481 0.30833 0.32783 0.33399 0.34163 0.35419 0.35831 0.36711 0.38364 0.39492 0.40039 0.41130 0.41805 0.44164 0.44631 0.46832 0.48948 0.51160 0.53215 0.56333 0.60581 0.62016 0.62299 0.67883 0.68616 0.69682 0.72984 0.73581 0.77125 0.79431 0.83531 0.88322 0.91206 0.93554 0.95283 0.96800 1.02461 1.04128 1.05304 1.06355 1.10115 1.10427 1.15929 1.18701 1.19851 1.29800 1.33888 1.44249 1.64041 5.87309 5.90384 5.90821 8.79832 22.27025 22.48841 22.55497 22.57270 22.63116 22.63708 22.68644 22.76384 41.48788 217.69908 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl O C C C C C C C C H H H H H H H H H -0.058776 -0.445900 -0.197066 0.437797 -0.676644 -0.427908 -0.367824 -0.199610 -0.207721 -0.106700 0.199664 0.232645 0.216058 0.238376 0.239211 0.272943 0.255755 0.255539 0.340161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O C C C C C C C C -0.058776 -0.105740 0.002598 0.437797 0.010434 -0.188697 -0.094881 0.056146 0.047818 -0.106700 0.00000 3.76460613e-01 4.64683876e-01 -2.31185186e-01 1.41130706e+02 1.18825816e+00 9.09252360e+01 -4.63624531e-01 -4.42958871e+00 5.61234812e+01 -13.2597 -0.0027 -0.0014 -0.0006 6.5448 9.3060 45.1881 78.4480 157.8900 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.0622 78.3729 157.8860 196.5039 224.8848 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