Gaussian 09 GINC-KIMIK2068 CBGUSER 000141145 EM64L-G09RevD.01 14-Jul-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 120.0624 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27402.inp" -scrdir="/scratch/" chk=000141145.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 000141145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 7 4 8 4 9 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4448 1.421 1.4469 1.4222 1.4415 1.4202 1.5507 1.5255 1.0966 1.0953 1.0949 1.094 1.0944 1.0929 1.0938 1.0937 1.0932 1.0936 1.0935 1.0932 1.0937 1.0932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 1 1 1 2 2 3 4 4 4 6 6 10 5 5 5 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 2 3 5 3 5 5 6 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 115.3898 113.7815 116.008 108.977 110.4267 109.2258 111.4094 105.5392 111.1202 113.7536 109.6194 111.0633 106.2978 109.9981 105.6878 109.8981 111.5156 111.5158 107.7801 107.6257 108.3521 111.0576 107.8301 111.5697 107.5198 110.5128 108.1829 111.4032 110.7537 108.0252 110.0967 108.2377 108.2122 110.4722 107.8914 112.1645 107.5867 110.3373 108.2229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 4 4 4 8 8 8 4 4 4 9 9 9 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 11 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 2 3 5 15 16 17 1 3 5 18 19 20 1 2 5 21 22 23 6 10 11 6 10 11 6 10 11 12 13 14 12 13 14 12 13 14 174.8309 -62.4868 59.9993 -74.9838 167.4552 48.7939 62.8078 -59.2822 -179.9954 60.4894 -62.4121 179.2426 -178.6337 -57.3853 59.9972 -75.7233 166.9264 47.8265 59.9974 178.8381 -64.7448 -57.0311 61.8096 178.2266 -177.933 -59.0923 57.3247 -179.6138 -60.1568 61.122 59.6639 179.1209 -59.6003 -54.3024 65.1546 -173.5666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 138 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 23 23 23 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= 16884 LenC2= 3343 LenP2D= 11900. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 3.83D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00403 0.00439 0.00737 0.01121 0.01162 0.01352 0.01441 0.03737 0.04806 0.05590 0.05667 0.06730 0.07670 0.08635 0.10082 0.10094 0.10207 0.10693 0.10759 0.10809 0.12269 0.13336 0.15345 0.15844 0.15984 0.16000 0.16000 0.16004 0.16019 0.16026 0.16064 0.16135 0.16441 0.16727 0.19878 0.21045 0.22600 0.24228 0.25447 0.27126 0.29892 0.30152 0.33540 0.33932 0.34270 0.34292 0.34330 0.34372 0.34382 0.34403 0.34415 0.34435 0.34453 0.34474 0.34622 0.34946 0.36408 0.40008 0.40466 0.42010 0.42859 0.44701 RFO step: Lambda=-2.30551137D-07. 1 2 3 0.00203245 0.00000373 0.00000000 0.00000356 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.73213 2.77741 2.70931 2.79273 2.79821 2.77539 2.91291 2.91321 2.08788 2.09112 2.08863 2.08635 2.08429 2.09493 2.08089 2.08438 2.08810 2.08326 2.08094 2.09377 2.08205 2.09102 2.02632 2.00609 2.00712 1.87406 1.82753 1.98734 1.94038 1.87064 1.96313 1.96895 1.88821 1.88412 1.91624 1.93291 1.87014 1.93015 1.93734 1.92657 1.89319 1.89614 1.87904 1.94472 1.83438 1.93298 1.90686 1.91557 1.92797 1.93187 1.92534 1.83178 1.91106 1.93074 1.93214 1.95040 1.84268 1.93580 1.90547 1.91122 1.91702 -3.02943 -0.96540 1.18586 -1.13910 3.08081 0.99849 0.86800 -1.12147 3.00982 0.83902 -1.27885 2.92254 -3.08013 -1.06172 1.03626 -1.33194 2.88168 0.80605 0.93854 3.06187 -1.20301 -1.13132 0.99201 3.01032 3.01405 -1.14580 0.87251 -3.11718 -1.01496 1.06716 1.05860 -3.12237 -1.04024 -1.00315 1.09907 -3.10200 0.00011 0.00013 0.00003 0.00010 -0.00007 0.00013 0.00006 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00002 -0.00001 -0.00005 -0.00002 -0.00004 0.00002 -0.00004 0.00001 -0.00001 0.00005 -0.00006 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00003 -0.00003 0.00004 -0.00001 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00020 -0.00002 0.00031 -0.00008 -0.00054 0.00007 -0.00010 -0.00002 -0.00004 0.00014 -0.00007 0.00004 0.00002 0.00014 -0.00001 0.00008 0.00007 0.00006 -0.00001 0.00008 -0.00006 0.00013 -0.00021 -0.00011 0.00006 -0.00015 -0.00001 0.00003 -0.00011 -0.00018 0.00040 -0.00009 -0.00019 -0.00026 0.00031 -0.00001 0.00025 0.00010 -0.00025 -0.00016 0.00016 0.00023 -0.00008 -0.00009 0.00001 0.00003 0.00017 -0.00012 0.00000 -0.00002 -0.00005 -0.00005 -0.00020 0.00009 0.00024 -0.00001 -0.00011 -0.00012 0.00028 -0.00014 0.00011 0.00043 0.00023 0.00074 -0.00232 -0.00249 -0.00251 -0.00021 -0.00006 -0.00037 -0.00074 -0.00044 -0.00067 -0.00099 -0.00122 -0.00126 0.00062 0.00035 0.00034 -0.00004 0.00016 0.00022 0.00026 0.00045 0.00051 0.00027 0.00047 0.00052 0.00037 0.00047 0.00011 0.00046 0.00056 0.00020 -0.00003 0.00007 -0.00029 0.00027 0.00026 0.00016 0.00023 -0.00027 0.00026 0.00021 0.00003 -0.00002 -0.00002 0.00003 -0.00005 0.00000 -0.00003 -0.00001 -0.00010 -0.00005 -0.00003 0.00002 -0.00011 -0.00001 -0.00009 0.00014 -0.00003 0.00006 -0.00014 0.00037 -0.00032 -0.00002 -0.00004 0.00014 0.00001 0.00017 0.00012 -0.00026 -0.00001 -0.00004 -0.00001 -0.00003 0.00009 0.00001 -0.00007 0.00000 -0.00012 -0.00003 -0.00001 -0.00005 0.00017 0.00004 -0.00010 -0.00005 0.00015 0.00009 0.00000 -0.00009 -0.00011 -0.00002 -0.00008 0.00000 0.00017 0.00004 -0.00076 -0.00067 -0.00042 -0.00182 -0.00168 -0.00170 0.00007 -0.00028 -0.00041 -0.00341 -0.00342 -0.00337 -0.00020 -0.00017 -0.00014 0.00068 0.00075 0.00076 -0.00009 -0.00029 -0.00018 0.00031 0.00011 0.00022 0.00027 0.00007 0.00018 0.00009 0.00008 0.00012 0.00004 0.00003 0.00007 0.00025 0.00024 0.00028 0.00047 0.00024 0.00047 0.00014 -0.00081 0.00033 0.00011 0.00001 -0.00005 0.00012 -0.00005 -0.00001 0.00002 0.00011 -0.00002 -0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00007 0.00004 -0.00006 -0.00014 0.00012 -0.00029 0.00036 -0.00029 -0.00013 -0.00023 0.00054 -0.00008 -0.00002 -0.00013 0.00005 -0.00001 0.00021 0.00010 -0.00028 -0.00007 0.00017 0.00017 -0.00008 -0.00021 -0.00002 0.00002 0.00012 0.00005 0.00004 -0.00012 -0.00010 0.00009 -0.00011 0.00009 0.00015 -0.00012 -0.00013 -0.00020 0.00028 0.00003 0.00015 -0.00033 -0.00044 0.00032 -0.00415 -0.00417 -0.00422 -0.00014 -0.00034 -0.00078 -0.00415 -0.00386 -0.00404 -0.00118 -0.00139 -0.00139 0.00130 0.00110 0.00111 -0.00012 -0.00013 0.00004 0.00056 0.00056 0.00073 0.00054 0.00054 0.00070 0.00046 0.00055 0.00023 0.00050 0.00059 0.00027 0.00022 0.00031 -0.00001 2.73260 2.77765 2.70978 2.79288 2.79740 2.77572 2.91302 2.91322 2.08782 2.09124 2.08858 2.08634 2.08430 2.09505 2.08088 2.08437 2.08811 2.08329 2.08095 2.09375 2.08199 2.09106 2.02626 2.00595 2.00723 1.87377 1.82789 1.98705 1.94026 1.87041 1.96367 1.96887 1.88819 1.88399 1.91630 1.93290 1.87035 1.93025 1.93706 1.92651 1.89336 1.89631 1.87896 1.94451 1.83436 1.93300 1.90697 1.91562 1.92801 1.93174 1.92524 1.83187 1.91095 1.93084 1.93229 1.95028 1.84255 1.93560 1.90575 1.91124 1.91717 -3.02976 -0.96584 1.18617 -1.14324 3.07664 0.99428 0.86786 -1.12181 3.00904 0.83488 -1.28270 2.91850 -3.08131 -1.06310 1.03487 -1.33064 2.88279 0.80716 0.93841 3.06175 -1.20297 -1.13076 0.99258 3.01105 3.01459 -1.14526 0.87321 -3.11672 -1.01441 1.06739 1.05910 -3.12177 -1.03997 -1.00294 1.09938 -3.10201 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000033 0.008079 0.002032 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.399858e-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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 7 4 8 4 9 5 6 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1.4458 1.4697 1.4337 1.4779 1.4808 1.4687 1.5414 1.5416 1.1049 1.1066 1.1053 1.1041 1.103 1.1086 1.1012 1.103 1.105 1.1024 1.1012 1.108 1.1018 1.1065 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 1 1 1 2 2 3 4 4 4 6 6 10 5 5 5 12 12 13 1 1 1 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 8 9 2 3 5 3 5 5 6 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 116.0998 114.9405 114.9993 107.376 104.7096 113.8662 111.1758 107.1798 112.4788 112.8123 108.1865 107.9521 109.7927 110.7478 107.1509 110.5894 111.0016 110.3846 108.4719 108.6408 107.6609 111.4242 105.1024 110.7515 109.2548 109.754 110.4644 110.6878 110.3137 104.953 109.4958 110.6235 110.7032 111.7495 105.5779 110.913 109.1752 109.5046 109.837 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 4 4 4 8 8 8 4 4 4 9 9 9 4 4 4 1 1 1 2 2 2 3 3 3 4 4 4 10 10 10 11 11 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 4 4 4 7 7 7 4 4 4 8 8 8 4 4 4 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 2 3 5 15 16 17 1 3 5 18 19 20 1 2 5 21 22 23 6 10 11 6 10 11 6 10 11 12 13 14 12 13 14 12 13 -173.5736 -55.3133 67.9446 -65.2655 176.5176 57.2095 49.7327 -64.2555 172.4499 48.0725 -73.2725 167.4493 -176.4785 -60.832 59.3733 -76.3147 165.1083 46.1834 53.7741 175.4323 -68.9274 -64.8199 56.8383 172.4786 172.6925 -65.6493 49.991 -178.6011 -58.1529 61.1439 60.6534 -178.8984 -59.6016 -57.4763 62.9719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.353820 0.000000 2.370459 2.386205 0.000000 1.444802 1.446873 1.441488 0.000000 2.442877 2.387521 2.468488 1.550699 0.000000 2.979996 2.879452 3.836335 2.576375 1.525536 0.000000 1.421034 3.659582 2.899982 2.422278 2.913780 3.534786 0.000000 2.852478 1.422249 2.862792 2.403302 3.707839 4.214181 4.204737 0.000000 3.676239 2.882831 1.420190 2.426973 2.958919 4.367494 4.234726 3.411665 0.000000 3.388260 2.640037 2.719112 2.179266 1.096615 2.113946 3.921180 3.981833 2.638637 0.000000 2.751915 3.357754 2.727453 2.196670 1.095344 2.161008 2.652269 4.565869 3.288735 1.746976 0.000000 3.965833 3.871691 4.623751 3.515914 2.159430 1.094931 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0.02057 0.02573 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13229 0.85943 0.93857 0.89984 1.16153 1.14295 1.14395 0.31141 0.28841 0.37580 1.13233 0.85938 0.93985 0.91269 1.17021 1.12290 1.14753 0.32281 0.36968 0.30041 1.13226 0.85947 0.93457 0.89606 1.12633 1.16180 1.17004 0.28131 0.38098 0.31065 1.17470 0.81394 0.77419 0.38102 0.80702 0.75322 0.81824 -0.01545 0.06186 0.03947 1.17422 0.81419 0.72687 0.61679 0.89393 0.90462 0.89260 0.12392 0.13602 0.18088 1.17420 0.81436 0.72510 0.67857 0.90209 0.90244 0.92153 0.19361 0.19162 0.18312 1.17426 0.81434 0.74757 0.66660 0.88637 0.83417 0.95287 0.14263 0.11833 0.20928 1.17425 0.81429 0.74648 0.66069 0.86875 0.96247 0.84360 0.14808 0.19351 0.13027 1.17426 0.81432 0.74746 0.66673 0.87301 0.94879 0.85117 0.15191 0.19837 0.12587 0.51791 0.25542 0.51786 0.25858 0.51554 0.27900 0.51435 0.26241 0.51151 0.23882 0.52127 0.26894 0.51730 0.25118 0.51507 0.24325 0.51884 0.26029 0.51548 0.24044 0.51830 0.25709 0.52071 0.26196 0.51711 0.25072 0.51606 0.24958 -0.3384 -0.4835 1.5798 1.6865 -50.1414 -57.5450 -53.4136 -3.2001 0.6907 0.2097 3.5586 -3.8450 0.2864 -3.2001 0.6907 0.2097 -11.5560 -8.2946 -4.1173 5.3057 -5.3012 -0.6058 -9.8170 0.6768 -4.1046 5.4492 -709.4142 -460.6874 -436.8238 -7.8091 -12.9889 -15.0431 1.2551 -2.2428 -5.6276 -190.7470 -180.9492 -148.2151 -4.9890 -4.4075 -4.1869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320314 0.000000 2.317349 2.404557 0.000000 1.445780 1.433707 1.480750 0.000000 2.503942 2.395225 2.512781 1.541446 0.000000 2.994587 2.967532 3.881632 2.568122 1.541605 0.000000 1.469742 3.681924 2.781113 2.473880 3.115890 3.694885 0.000000 2.739112 1.477851 2.968524 2.454885 3.766716 4.277402 4.096785 0.000000 3.679221 2.947090 1.468674 2.487519 3.018128 4.489809 4.189168 3.619441 0.000000 3.424004 2.596160 2.793563 2.158673 1.104858 2.179624 4.110017 4.033568 2.723790 0.000000 2.818488 3.340806 2.669124 2.156859 1.106573 2.193102 2.872199 4.590813 3.220801 1.779405 0.000000 4.012002 3.959515 4.692161 3.524084 2.190097 1.105253 4.499386 5.329473 5.120256 2.531259 2.526484 0.000000 2.675767 3.373082 4.158974 2.821633 2.194415 1.104051 3.192265 4.445682 5.057845 3.102962 2.566994 1.792698 0.000000 3.334951 2.664960 4.237772 2.835058 2.185766 1.102957 4.354309 3.901533 4.742433 2.520223 3.106445 1.793710 1.781661 0.000000 2.139956 4.121013 3.270374 2.816597 2.867960 3.293944 1.108590 4.834710 4.506262 3.899806 2.352725 3.881674 2.757708 4.163685 0.000000 2.053300 4.366741 3.729804 3.361025 4.076946 4.391551 1.101161 4.523557 5.180754 5.110097 3.895513 5.210336 3.674498 4.966822 1.801847 0.000000 2.127335 4.005416 2.425626 2.744472 3.513338 4.435736 1.103008 4.317473 3.767339 4.338865 3.135990 5.201136 4.119065 5.100721 1.808911 1.810659 0.000000 2.936574 2.135133 2.584976 2.660322 4.123121 4.932728 4.044060 1.104972 3.211546 4.363772 4.765828 5.967275 5.088276 4.737166 4.900192 4.496248 3.983824 0.000000 2.552852 2.128509 3.553556 2.839374 4.137806 4.374874 3.884450 1.102414 4.483763 4.633739 4.906148 5.470948 4.279867 4.010287 4.680959 4.055083 4.285477 1.802597 0.000000 3.784666 2.058268 3.832080 3.335039 4.451277 4.847520 5.176904 1.101184 4.164451 4.511614 5.381164 5.835897 5.143631 4.259859 5.862950 5.600683 5.399980 1.814037 1.812804 0.000000 4.158565 3.556109 2.142563 2.912330 2.864803 4.364183 4.486683 4.503776 1.107977 2.380643 2.844392 4.772534 5.034740 4.763141 4.538101 5.558244 4.102203 4.235962 5.322295 5.035649 0.000000 4.359925 3.816088 2.059129 3.375496 4.057938 5.545496 4.701870 4.169988 1.101775 3.811357 4.128935 6.186631 6.038852 5.811943 5.129927 5.623919 4.055203 3.496412 5.029504 4.690757 1.800956 0.000000 3.982022 2.557857 2.131094 2.673172 3.220135 4.504966 4.807876 3.199702 1.106519 2.723882 3.740344 5.163158 5.188389 4.500570 5.163438 5.745733 4.555552 2.957308 4.207983 3.478225 1.808501 1.807127 0.000000 1.6019390 1.3087584 1.2868457 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= 118 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 16884 LenC2= 3345 LenP2D= 11885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.01D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -461.857678539318 -461.919321975256 -0.061643435938 -462.070737369709 -0.151415394452 -462.075747340559 -0.005009970850 -462.078162355087 -0.002415014529 -462.078265497275 -0.000103142187 -462.078271199110 -0.000005701835 -462.078272322217 -0.000001123108 -462.078532885410 -0.000260563192 -462.078533197118 -0.000000311708 -462.078533163000 0.000000034118 -462.078533222634 -0.000000059635 -462.078533223046 -0.000000000412 -462.078533223144 -0.000000000098 -462.078533223154 -0.000000000010 -462.078533223152 0.000000000003 -462.078533223 16 4.603889719477e+02 -2.152527500143e+03 6.946849358537e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25707225. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.33134893e-01 -1.90240236e-01 6.21550157e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028769021 0.012434167 -0.013990358 0.017242220 0.001327394 0.016859825 0.009729306 -0.026120989 -0.025281029 0.023584609 0.026879663 0.015922728 -0.006557718 0.009667875 0.002776162 0.004409966 0.000832090 -0.002253907 0.009731717 -0.017527188 0.002919455 -0.013842052 -0.003001934 -0.020577223 -0.011990007 0.003065538 0.014895254 -0.006828786 0.000404860 0.003153493 0.000721709 -0.007918093 0.000281973 0.004693066 0.002507495 0.005485861 0.003566207 -0.001945530 -0.005824822 -0.003422438 0.002298048 -0.003575924 0.008145266 0.001909455 0.006989182 0.000217305 -0.001282557 -0.006666653 -0.002977110 -0.004685290 0.006160147 -0.006036335 -0.007626613 0.001207175 0.001955378 -0.005893430 -0.005239036 -0.000541552 0.007190714 0.000366017 0.002006194 0.004831337 0.009402922 -0.003062566 -0.006193386 -0.001364090 -0.001975357 0.008846372 -0.001647152 0.028769021 0.010247250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -462.090033626402 -462.090047487076 -0.000013860673 -462.090047000073 0.000000487003 -462.090047627947 -0.000000627874 -462.090047630229 -0.000000002283 -462.090047631081 -0.000000000852 -462.090047631113 -0.000000000032 -462.090047631124 -0.000000000010 -462.090047631 8 4.598928990896e+02 -2.140010200098e+03 6.889074365086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25706033. IVT= 61784 IEndB= 61784 NGot= 402653184 MDV= 377940670 LenX= 377940670 LenY= 377926305 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= 7021 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 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 -18.764392 -18.763288 -18.760791 -10.038050 -9.933584 -9.930799 -9.923746 -9.896273 -9.875896 -0.988907 -0.908808 -0.903521 -0.704265 -0.648446 -0.616848 -0.613431 -0.567896 -0.498648 -0.458052 -0.453644 -0.426280 -0.397153 -0.388119 -0.379391 -0.372491 -0.363331 -0.362571 -0.354803 -0.331619 -0.314024 -0.297391 -0.292550 -0.268596 -0.257944 -0.218805 -0.213234 -0.211982 0.054797 0.062067 0.072062 0.092330 0.097540 0.124167 0.130062 0.137004 0.143771 0.150324 0.152334 0.167125 0.168990 0.176524 0.182588 0.191994 0.194441 0.198567 0.204736 0.221313 0.231934 0.239931 0.242428 0.245663 0.266856 0.283855 0.298358 0.312216 0.317737 0.329493 0.334705 0.342597 0.364954 0.391372 0.406808 0.426956 0.469054 0.511582 0.517682 0.531864 0.659588 0.714939 0.732220 0.733114 0.792392 0.855861 0.888157 0.899979 0.904984 0.917320 0.929293 0.963198 0.977494 1.045823 1.053880 1.064093 1.082878 1.101297 1.115103 1.118434 1.124915 1.136333 1.140776 1.187468 1.201566 1.219245 1.232246 1.271078 1.384318 1.689708 1.745173 1.858531 22.409200 22.527328 22.536140 22.565847 22.598801 22.667357 41.550086 41.571256 41.606271 29.116731 29.116807 29.117002 15.964381 15.958647 15.958714 15.958436 15.956404 15.957423 2.307671 2.653966 2.656708 1.520365 1.588894 1.623506 1.631618 1.455475 1.805181 1.591209 1.557497 1.287120 1.057249 1.144483 1.282901 1.184687 1.179932 1.218222 1.235999 1.367059 1.220187 1.409099 1.681824 2.144491 2.194694 2.248941 2.284337 2.308590 1.885307 2.016096 1.948860 1.134375 1.281026 1.223430 1.494570 1.792390 1.489180 1.188411 1.099064 1.593298 1.350501 1.110405 1.386145 1.179339 1.160736 1.429887 1.207979 1.830421 1.907021 1.326532 2.053994 1.313752 1.393401 1.417928 1.613245 1.540030 1.946462 1.602357 1.776837 2.103007 1.851168 2.177367 2.522219 1.644699 2.119050 1.935272 1.846459 1.775896 2.268537 2.608777 2.639049 2.635298 2.736572 2.879133 2.940604 2.797964 2.851513 3.010819 3.052389 2.842590 2.803242 2.662255 2.579009 2.599524 2.664857 2.600736 2.593276 2.625074 2.703659 2.656420 2.625380 2.832353 2.951048 2.975499 2.831849 2.809413 2.926914 5.369882 5.451426 5.365066 57.396086 57.391719 57.391992 57.398727 57.401513 57.379424 105.843518 105.840340 105.847887 4.598928990896D+02 PT815.800S 2017-07-14T23:04:33.000+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 O O O C C C C C C H H H H H H H H H H H H H H -0.254168 -0.277770 -0.253462 0.391793 -0.464051 -0.686649 -0.546433 -0.542389 -0.551881 0.226666 0.223560 0.205462 0.223231 0.249668 0.209789 0.231518 0.241683 0.220864 0.244082 0.224614 0.217330 0.232175 0.234368 0.00000 -9.93080 -9.92375 -9.89627 -9.87590 -0.98891 -0.90881 -0.90352 -0.70427 -0.64845 -0.61685 -0.61343 -0.56790 -0.49865 -0.45805 -0.45364 -0.42628 -0.39715 -0.38812 -0.37939 -0.37249 -0.36333 -0.36257 -0.35480 -0.33162 -0.31402 -0.29739 -0.29255 -0.26860 -0.25794 -0.21881 -0.21323 -0.21198 0.05480 0.06207 0.07206 0.09233 0.09754 0.12417 0.13006 0.13700 0.14377 0.15032 0.15233 0.16713 0.16899 0.17652 0.18259 0.19199 0.19444 0.19857 0.20474 0.22131 0.23193 0.23993 0.24243 0.24566 0.26686 0.28386 0.29836 0.31222 0.31774 0.32949 0.33470 0.34260 0.36495 0.39137 0.40681 0.42696 0.46905 0.51158 0.51768 0.53186 0.65959 0.71494 0.73222 0.73311 0.79239 0.85586 0.88816 0.89998 0.90498 0.91732 0.92929 0.96320 0.97749 1.04582 1.05388 1.06409 1.08288 1.10130 1.11510 1.11843 1.12492 1.13633 1.14078 1.18747 1.20157 1.21925 1.23225 1.27108 1.38432 1.68971 1.74517 1.85853 22.40920 22.52733 22.53614 22.56585 22.59880 22.66736 41.55009 41.57126 41.60627 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 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 -18.76439 -18.76329 -18.76079 -10.03805 -9.93358 -9.93080 -9.92375 -9.89627 -9.87590 -0.98891 -0.90881 -0.90352 -0.70427 -0.64845 -0.61685 -0.61343 -0.56790 -0.49865 -0.45805 -0.45364 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-0.00493 0.18878 0.55093 0.09538 -0.42556 -0.46798 0.42890 -0.42881 -0.25458 -0.85208 0.30317 -0.64677 0.29723 -0.03700 -0.83019 -0.16108 -0.31551 0.69186 1.01027 -0.28673 -0.61195 -1.24119 -1.18451 0.33759 0.03929 -0.27516 0.73230 -0.44339 0.31478 -0.00484 0.22598 -0.18481 0.18026 -0.13111 0.22443 -0.25724 -0.03989 0.10816 -0.08186 -0.11294 -0.00478 0.01004 -0.02490 0.02429 0.03496 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13236 0.85937 0.94098 0.91673 1.20643 1.08805 1.12944 0.36425 0.27586 0.38070 1.13237 0.85935 0.94163 0.91744 1.17982 1.13986 1.10197 0.35497 0.37663 0.28993 1.13239 0.85934 0.94234 0.91422 1.12669 1.13237 1.15266 0.31904 0.38647 0.32363 1.17474 0.81392 0.77867 0.37982 0.79601 0.75856 0.81146 0.01757 0.04803 0.02677 1.17425 0.81422 0.72685 0.61863 0.88890 0.90157 0.88671 0.11569 0.13868 0.16079 1.17424 0.81438 0.72394 0.69093 0.89138 0.90212 0.91424 0.18658 0.19552 0.18840 1.17436 0.81434 0.74751 0.67808 0.89608 0.78440 0.95149 0.16055 0.11202 0.19960 1.17436 0.81429 0.74771 0.67468 0.88017 0.95198 0.79701 0.17015 0.18422 0.11986 1.17435 0.81434 0.74602 0.67903 0.85093 0.94783 0.83500 0.14964 0.20625 0.12701 0.51294 0.26027 0.51212 0.27770 0.51094 0.28430 0.50971 0.26535 0.50826 0.24847 0.51440 0.28216 0.51398 0.26058 0.50974 0.24064 0.51072 0.25810 0.51161 0.24529 0.51491 0.26749 0.51452 0.27291 0.51361 0.25870 0.51025 0.25619 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 O O O C C C C C C H H H H H H H H H H H H H H -0.294161 -0.293970 -0.289148 0.394465 -0.426292 -0.681739 -0.518432 -0.514437 -0.530400 0.226791 0.210180 0.204760 0.224934 0.243266 0.203439 0.225433 0.249613 0.231181 0.243099 0.217593 0.212574 0.227689 0.233560 0.00000 -9.32931664e-02 -2.40045824e-01 5.14714298e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2371 -0.6101 1.3083 1.4629 -50.7516 -57.0542 -52.6002 -2.4647 0.6691 0.6113 2.7171 -3.5855 0.8685 -2.4647 0.6691 0.6113 -11.6422 -13.0166 -8.0678 4.5501 -6.4910 -1.8610 -9.8104 -0.3668 -5.1454 5.2249 -687.5117 -490.1554 -468.0245 -21.1658 -7.1937 -25.1121 1.5270 -2.6784 -6.4827 -189.1670 -181.3867 -159.2579 -5.4135 -4.1604 -8.9199 0 -462.0900476 6.126E-9 6.551E-5 2.0200876,-2.6657638,0.6456762,-1.8324071,0.4974625,0.4545133 C01 [X(C6H14O3)] -0.0932932 -0.2400458 0.5147143 @ 0.000090644 0.000150495 -0.000100994 0.000074649 0.000078390 0.000044769 0.000087511 0.000041006 -0.000129103 -0.000218038 -0.000181205 0.000119568 0.000034447 -0.000011165 0.000020391 0.000006176 0.000008410 0.000008269 0.000053299 -0.000179829 0.000072867 -0.000072993 -0.000057596 -0.000108876 -0.000115578 0.000082347 0.000147948 0.000021144 0.000010305 -0.000002190 -0.000007758 0.000014085 0.000003040 -0.000016338 -0.000001210 0.000006846 -0.000015767 0.000010007 0.000020914 0.000006772 0.000004089 0.000015250 0.000003091 0.000021575 -0.000036145 -0.000008991 0.000010417 0.000009317 0.000022095 0.000040748 -0.000016522 0.000028811 0.000017843 -0.000002788 0.000005333 0.000025753 0.000014937 0.000009429 -0.000012612 0.000000170 -0.000014571 -0.000026015 -0.000054688 0.000015557 -0.000001760 -0.000015925 0.000011078 -0.000044078 -0.000017054 120.0624 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000141145 EM64L-G09RevD.01 14-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C6H14O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27980.inp" -scrdir="/scratch/" chk=000141145-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 000141145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000249 0.000091 0.060011 0.022587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.828066e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 529.1197823491 118 272 118 37 37 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 23 23 23 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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320314 0.000000 2.317349 2.404557 0.000000 1.445781 1.433707 1.480750 0.000000 2.503943 2.395226 2.512781 1.541447 0.000000 2.994588 2.967533 3.881632 2.568123 1.541605 0.000000 1.469742 3.681924 2.781112 2.473881 3.115891 3.694885 0.000000 2.739113 1.477851 2.968525 2.454885 3.766718 4.277402 4.096786 0.000000 3.679221 2.947090 1.468674 2.487519 3.018128 4.489809 4.189168 3.619441 0.000000 3.424004 2.596160 2.793562 2.158672 1.104857 2.179624 4.110017 4.033568 2.723790 0.000000 2.818488 3.340807 2.669123 2.156860 1.106573 2.193103 2.872199 4.590814 3.220801 1.779404 0.000000 4.012002 3.959515 4.692160 3.524084 2.190096 1.105253 4.499386 5.329473 5.120255 2.531259 2.526484 0.000000 2.675768 3.373082 4.158974 2.821634 2.194415 1.104052 3.192265 4.445683 5.057845 3.102962 2.566995 1.792698 0.000000 3.334951 2.664960 4.237771 2.835058 2.185766 1.102957 4.354309 3.901534 4.742432 2.520222 3.106445 1.793710 1.781661 0.000000 2.139957 4.121014 3.270374 2.816598 2.867961 3.293945 1.108591 4.834711 4.506263 3.899805 2.352724 3.881674 2.757708 4.163686 0.000000 2.053300 4.366741 3.729803 3.361025 4.076947 4.391551 1.101161 4.523558 5.180754 5.110096 3.895513 5.210336 3.674498 4.966822 1.801847 0.000000 2.127335 4.005416 2.425626 2.744472 3.513338 4.435735 1.103007 4.317473 3.767339 4.338864 3.135989 5.201135 4.119065 5.100721 1.808910 1.810658 0.000000 2.936574 2.135133 2.584977 2.660322 4.123122 4.932728 4.044060 1.104972 3.211546 4.363772 4.765827 5.967275 5.088277 4.737166 4.900193 4.496248 3.983824 0.000000 2.552852 2.128508 3.553556 2.839373 4.137807 4.374874 3.884450 1.102414 4.483762 4.633738 4.906147 5.470948 4.279867 4.010288 4.680959 4.055083 4.285477 1.802597 0.000000 3.784666 2.058268 3.832080 3.335038 4.451277 4.847520 5.176904 1.101183 4.164450 4.511614 5.381163 5.835897 5.143631 4.259859 5.862951 5.600683 5.399980 1.814037 1.812804 0.000000 4.158566 3.556109 2.142563 2.912330 2.864804 4.364184 4.486683 4.503776 1.107977 2.380643 2.844392 4.772533 5.034741 4.763140 4.538101 5.558244 4.102203 4.235962 5.322295 5.035648 0.000000 4.359925 3.816088 2.059129 3.375497 4.057939 5.545497 4.701870 4.169989 1.101775 3.811358 4.128935 6.186631 6.038853 5.811942 5.129927 5.623919 4.055204 3.496412 5.029503 4.690757 1.800957 0.000000 3.982022 2.557857 2.131094 2.673171 3.220135 4.504966 4.807876 3.199702 1.106518 2.723882 3.740343 5.163157 5.188389 4.500569 5.163438 5.745733 4.555552 2.957308 4.207982 3.478224 1.808501 1.807127 0.000000 C6H14O3 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 0 120.0624 AuxInfo=1/0/N:6,7,8,9,5,4,1,2,3/E:(2,3,4)(7,8,9)/rA:23OOOCCCCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s4;s5;s1;s2;s3;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6019387 1.3087583 1.2868455 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= 16884 LenC2= 3345 LenP2D= 11885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.01D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 118 118 118 118 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -461.883921350130 -461.939684141239 -0.055762791109 -462.081699642511 -0.142015501272 -462.087212578357 -0.005512935846 -462.089737042171 -0.002524463814 -462.089817191484 -0.000080149313 -462.089820978512 -0.000003787027 -462.089822061811 -0.000001083299 -462.090008745214 -0.000186683404 -462.090008990846 -0.000000245631 -462.090008979284 0.000000011562 -462.090009009243 -0.000000029959 -462.090009010183 -0.000000000941 -462.090009010231 -0.000000000048 -462.090009010231 0.000000000000 -462.090009010233 -0.000000000001 -462.090009010 16 4.598931022124e+02 -2.140010403619e+03 6.889075100474e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25706233. IVT= 61984 IEndB= 61984 NGot= 402653184 MDV= 377940470 LenX= 377940470 LenY= 377926105 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= 7021 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25707353. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.16D-15 1.39D-09 XBig12= 6.18D+01 1.59D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.16D-15 1.39D-09 XBig12= 1.43D+01 6.62D-01. 69 vectors produced by pass 2 Test12= 4.16D-15 1.39D-09 XBig12= 3.22D-02 1.86D-02. 69 vectors produced by pass 3 Test12= 4.16D-15 1.39D-09 XBig12= 3.53D-06 1.69D-04. 30 vectors produced by pass 4 Test12= 4.16D-15 1.39D-09 XBig12= 8.17D-11 1.11D-06. 3 vectors produced by pass 5 Test12= 4.16D-15 1.39D-09 XBig12= 3.01D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 309 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.211 2.123 73.676 0.667 0.047 75.704 112.879 5.353 115.588 2.078 -1.246 115.894 (Enter /mnt/data/applications/G09/g09/l716.exe) PT597.400S 2017-07-14T23:07:13.000+02:00 -18.76442 -18.76326 -18.76079 -10.03804 -9.93358 -9.93079 -9.92375 -9.89626 -9.87589 -0.98890 -0.90880 -0.90352 -0.70426 -0.64845 -0.61685 -0.61343 -0.56789 -0.49865 -0.45805 -0.45364 -0.42627 -0.39715 -0.38812 -0.37939 -0.37249 -0.36333 -0.36257 -0.35480 -0.33162 -0.31402 -0.29739 -0.29255 -0.26859 -0.25794 -0.21882 -0.21322 -0.21199 0.05480 0.06206 0.07207 0.09233 0.09754 0.12417 0.13006 0.13702 0.14378 0.15032 0.15234 0.16713 0.16900 0.17654 0.18259 0.19200 0.19445 0.19858 0.20474 0.22132 0.23194 0.23993 0.24243 0.24568 0.26685 0.28388 0.29836 0.31224 0.31774 0.32951 0.33472 0.34260 0.36497 0.39138 0.40682 0.42700 0.46906 0.51155 0.51775 0.53185 0.65962 0.71494 0.73220 0.73313 0.79242 0.85586 0.88816 0.89999 0.90498 0.91730 0.92929 0.96322 0.97750 1.04584 1.05390 1.06410 1.08288 1.10130 1.11511 1.11844 1.12491 1.13635 1.14078 1.18750 1.20157 1.21926 1.23227 1.27107 1.38432 1.68973 1.74519 1.85853 22.40921 22.52733 22.53615 22.56585 22.59881 22.66737 41.55010 41.57125 41.60628 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 O O O C C C C C C H H H H H H H H H H H H H H -0.294215 -0.294001 -0.289226 0.394798 -0.426278 -0.681767 -0.518438 -0.514449 -0.530421 0.226756 0.210148 0.204749 0.224914 0.243260 0.203430 0.225435 0.249613 0.231178 0.243094 0.217595 0.212599 0.227679 0.233549 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.294215 -0.294001 -0.289226 0.394798 0.010626 -0.008844 0.160039 0.177418 0.143406 0.00000 -1.19023240e-01 7.73955231e-02 -5.57757169e-01 8.02109490e+01 2.12296443e+00 7.36755621e+01 6.66623770e-01 4.67128690e-02 7.57035583e+01 -19.6166 -9.9030 -0.0009 -0.0008 0.0005 22.1924 75.2768 100.2383 102.5625 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 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 74.7688 100.1852 102.4459 107.3848 135.1345 166.7914 174.4703 195.3614 206.9399 253.6792 277.9873 297.7318 377.9301 395.6320 499.5410 519.1068 595.1893 668.8731 769.3006 886.9793 908.1835 965.7403 988.7499 1011.1011 1016.6791 1088.8845 1111.0994 1116.3002 1118.3013 1130.9614 1140.8530 1155.5187 1171.9177 1204.6583 1279.6246 1337.9689 1389.8450 1416.4027 1426.0811 1429.7644 1451.2854 1452.1462 1465.9146 1466.7371 1472.6685 1479.2633 1481.1059 1485.2905 1493.1929 2959.2875 2962.0680 2989.7112 2992.7028 3006.4157 3048.6777 3060.0676 3068.3729 3087.0307 3092.3356 3102.6037 3104.6691 3117.7686 3120.1959 2.2373 1.9748 1.3767 1.7275 1.7757 1.8571 1.4983 1.2406 1.3784 3.3454 2.6795 2.8272 3.2669 4.8861 5.1052 4.5690 3.8089 4.3978 1.4229 3.8768 2.2835 2.8780 7.2249 4.5119 4.9328 2.3745 1.2780 1.2853 1.2821 1.5119 1.5504 1.4458 1.7885 3.3588 1.2147 1.5366 1.2031 1.1298 1.1392 1.1388 1.0563 1.0665 1.0580 1.0409 1.0642 1.0516 1.0524 1.0509 1.0544 1.0325 1.0370 1.0294 1.0359 1.0603 1.1018 1.0997 1.0946 1.0994 1.1031 1.1009 1.1005 1.1039 1.1048 0.0074 0.0117 0.0085 0.0117 0.0191 0.0304 0.0269 0.0279 0.0348 0.1268 0.1220 0.1477 0.2749 0.4506 0.7506 0.7254 0.7950 1.1593 0.4962 1.7970 1.1097 1.5815 4.1616 2.7177 3.0041 1.6588 0.9296 0.9436 0.9447 1.1394 1.1889 1.1374 1.4473 2.8718 1.1719 1.6207 1.3693 1.3354 1.3650 1.3716 1.3108 1.3250 1.3396 1.3193 1.3598 1.3558 1.3601 1.3659 1.3851 5.3276 5.3608 5.4212 5.4666 5.6465 6.0334 6.0671 6.0717 6.1729 6.2149 6.2441 6.2500 6.3222 6.3373 4.9507 3.8224 0.7528 3.1807 6.4264 1.7761 8.5001 2.0646 1.6810 8.0584 3.7590 0.4964 7.3485 14.9566 8.3085 4.7419 3.5679 0.5679 2.0387 156.8055 36.7124 34.5586 141.9381 193.0294 43.5445 33.1717 1.0453 3.3127 0.4370 32.4517 45.9983 1.5278 32.7335 61.0043 26.6955 18.1639 17.7447 8.7039 9.7071 5.4505 5.2816 4.8679 9.5278 7.4434 1.4473 21.0009 16.5457 10.5142 9.4072 70.6043 56.5165 56.1484 33.8387 19.4452 50.2397 10.6870 44.2620 35.4956 34.7846 24.2673 35.2310 21.6769 27.3362 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.06 0.02 0.02 -0.03 -0.01 0.01 -0.06 0.00 0.03 -0.04 0.00 0.02 -0.04 0.02 0.00 0.07 0.16 -0.04 0.19 -0.15 -0.02 -0.04 -0.03 0.01 0.00 -0.01 -0.02 -0.02 -0.06 0.11 -0.15 -0.01 -0.07 0.05 0.15 -0.05 0.06 0.24 -0.15 0.18 0.20 0.05 0.37 -0.29 0.30 -0.02 -0.01 -0.05 0.38 -0.26 -0.34 -0.05 -0.03 0.01 -0.05 -0.02 0.02 -0.03 -0.04 0.01 0.04 0.03 -0.02 -0.01 -0.02 -0.04 0.00 -0.03 -0.06 0.02 -0.01 0.00 0.00 0.00 0.06 -0.05 0.00 0.08 -0.03 -0.01 0.03 -0.07 -0.04 0.01 -0.02 0.00 -0.03 -0.04 0.00 -0.04 0.02 0.00 0.08 0.15 0.04 -0.17 -0.09 -0.06 0.07 -0.11 -0.07 -0.04 -0.06 -0.03 -0.05 0.01 0.02 -0.10 0.02 0.03 0.02 -0.13 0.00 -0.16 0.07 -0.04 -0.06 -0.11 0.04 0.07 -0.20 -0.22 0.05 0.03 0.26 -0.10 0.26 -0.04 0.29 0.27 0.33 -0.22 0.06 -0.03 -0.08 0.24 -0.16 -0.38 0.00 -0.04 0.00 -0.05 -0.01 -0.01 0.01 0.00 -0.02 -0.02 -0.03 0.00 -0.03 -0.05 0.01 0.05 0.07 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