Gaussian 09 GINC-KIMIK2019 CBGUSER 000084158 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2956.inp" -scrdir="/scratch/" chk=000084158.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000084158 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 16 7 13 8 14 13 14 6 7 9 8 10 17 18 19 20 11 21 12 22 12 23 24 15 16 25 26 27 28 29 30 1.4216 1.3676 1.4217 1.3676 1.2236 1.2236 1.395 1.4936 1.3949 1.4935 1.3949 1.0959 1.0985 1.0959 1.0984 1.395 1.0868 1.3948 1.0869 1.3949 1.0861 1.086 1.4986 1.4986 1.0928 1.0929 1.0938 1.093 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 6 6 7 5 5 8 1 1 1 5 5 17 2 2 2 6 6 19 5 5 11 6 6 12 9 9 12 10 10 11 1 1 3 2 2 4 13 13 13 25 25 26 14 14 14 28 28 29 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 9 9 8 10 10 5 17 18 17 18 18 6 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 3 15 15 4 16 16 25 26 27 26 27 27 28 29 30 29 30 30 115.8056 115.8024 120.9721 119.9952 119.0327 120.9618 119.9965 119.0417 109.3135 110.9091 108.8969 112.2479 109.3243 106.0478 109.3226 110.9051 108.8877 112.2581 109.3233 106.0417 120.0023 120.8247 119.1729 120.0114 120.8222 119.1662 120.0025 120.0098 119.9877 119.9922 120.0148 119.993 126.0475 109.8914 124.0611 126.0568 109.8862 124.057 109.7981 109.8084 109.3764 110.653 108.5828 108.5897 109.7958 109.8079 109.3748 110.6486 108.5846 108.5969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 13 13 13 7 7 14 14 14 8 8 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 5 5 21 21 6 6 22 22 9 9 23 23 1 1 1 3 3 3 2 2 2 4 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 7 7 7 13 13 8 8 8 14 14 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 5 17 18 3 15 6 19 20 4 16 8 10 8 10 1 17 18 1 17 18 11 21 11 21 2 19 20 2 19 20 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 25 26 27 25 26 27 28 29 30 28 29 30 -179.9956 55.7154 -60.6161 0.0004 179.9754 -180.0 55.6946 -60.6218 -0.004 179.9738 -0.0395 179.9535 179.9996 -0.0075 -89.9601 33.5407 150.9249 90.0012 -146.498 -29.1138 0.0025 179.8352 -179.9592 -0.1265 -90.0074 33.5019 150.884 89.9996 -146.4912 -29.109 0.0099 179.8395 -179.9969 -0.1674 0.0 179.9588 -179.8354 0.1234 -0.0075 179.9624 -179.8398 0.13 0.0025 -179.9673 -179.9563 0.0738 60.8399 -61.0374 179.8939 -119.1844 118.9382 -0.1305 60.8195 -61.0506 179.8733 -119.2022 118.9278 -0.1484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7003 LenP2D= 23002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.68D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00105 0.00625 0.00784 0.00971 0.01295 0.01443 0.01726 0.01734 0.02151 0.02156 0.02156 0.02156 0.02169 0.02188 0.02500 0.03556 0.03929 0.04606 0.04671 0.06234 0.06769 0.06898 0.07272 0.07450 0.07523 0.07749 0.10848 0.11671 0.11693 0.14106 0.14309 0.15741 0.15936 0.16000 0.16000 0.16004 0.16008 0.16033 0.16283 0.16430 0.16537 0.19716 0.22000 0.22702 0.22888 0.24202 0.24454 0.24956 0.24981 0.24996 0.25002 0.25839 0.28648 0.31855 0.32524 0.33166 0.33855 0.33863 0.34070 0.34194 0.34319 0.34373 0.34388 0.34486 0.34534 0.34656 0.34969 0.35181 0.35226 0.35272 0.35872 0.39123 0.41496 0.42237 0.42246 0.45771 0.46480 0.46610 0.47901 0.50365 0.51487 0.84494 0.89441 0.93820 RFO step: Lambda=-1.51176936D-07. 1 2 0.00101106 0.00000059 0.00000050 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.83756 2.65242 2.83755 2.65245 2.36957 2.36956 2.70056 2.85699 2.67445 2.85699 2.67445 2.08532 2.08573 2.08532 2.08574 2.67026 2.07247 2.67027 2.07247 2.66592 2.06978 2.06978 2.85287 2.85286 2.09068 2.07915 2.08060 2.09067 2.07918 2.08058 2.02620 2.02619 2.13887 2.07723 2.06600 2.13887 2.07722 2.06601 1.90835 1.88193 1.87079 1.96026 1.93946 1.90005 1.90838 1.88196 1.87081 1.96024 1.93945 1.89999 2.12043 2.07748 2.08527 2.12043 2.07748 2.08527 2.08553 2.09610 2.10156 2.08553 2.09610 2.10156 2.14372 1.93581 2.20299 2.14372 1.93580 2.20302 1.88477 1.94364 1.91643 1.89672 1.88845 1.93226 1.88478 1.94365 1.91641 1.89664 1.88853 1.93227 2.66656 0.53059 -1.51257 0.02455 -3.08024 2.66693 0.53094 -1.51218 0.02440 -3.08098 0.10434 -3.08831 -3.08822 0.00232 -1.05210 1.03626 -3.11370 2.14015 -2.05468 0.07854 -0.00206 3.13562 3.09070 -0.05479 -1.05228 1.03613 -3.11392 2.14006 -2.05472 0.07842 -0.00204 3.13566 3.09064 -0.05485 0.00144 3.14085 -3.13623 0.00317 0.00142 3.14085 -3.13626 0.00316 -0.00109 -3.14050 -3.14048 0.00329 1.63875 -0.44239 -2.58891 -1.46451 2.73754 0.59101 1.63706 -0.44399 -2.59052 -1.46681 2.73532 0.58880 -0.00002 0.00003 -0.00002 0.00001 0.00011 0.00011 -0.00007 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 0.00006 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00003 -0.00003 0.00001 0.00003 -0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 -0.00004 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00027 -0.00002 -0.00027 -0.00002 0.00019 0.00019 -0.00001 0.00006 0.00000 0.00005 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00014 -0.00014 -0.00003 0.00003 -0.00004 -0.00003 0.00002 -0.00003 0.00031 0.00035 0.00013 -0.00002 -0.00010 0.00014 -0.00002 -0.00010 0.00013 0.00009 -0.00011 0.00008 -0.00027 0.00007 0.00009 0.00008 -0.00008 0.00008 -0.00027 0.00010 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00007 0.00013 -0.00006 -0.00004 0.00013 -0.00008 -0.00023 -0.00001 -0.00003 0.00013 0.00021 -0.00006 -0.00025 -0.00005 0.00001 0.00016 0.00018 -0.00005 0.00012 -0.00011 -0.00019 -0.00031 -0.00043 0.00022 0.00002 -0.00010 -0.00008 -0.00008 -0.00055 -0.00029 -0.00040 -0.00013 0.00100 0.00125 0.00121 0.00085 0.00110 0.00106 0.00009 0.00002 0.00025 0.00017 0.00132 0.00154 0.00153 0.00106 0.00127 0.00126 0.00005 -0.00002 0.00032 0.00025 0.00003 -0.00007 0.00011 0.00001 0.00007 -0.00005 0.00014 0.00002 -0.00011 0.00001 -0.00002 0.00011 -0.00025 -0.00026 -0.00015 -0.00037 -0.00038 -0.00027 -0.00014 -0.00016 -0.00006 -0.00014 -0.00016 -0.00006 0.00004 -0.00002 0.00003 -0.00005 0.00000 0.00000 -0.00017 -0.00003 0.00004 -0.00002 0.00004 -0.00004 0.00003 -0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00009 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00003 -0.00011 0.00013 0.00022 -0.00014 -0.00007 -0.00002 -0.00012 0.00011 0.00022 -0.00012 -0.00007 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00008 0.00008 -0.00015 0.00003 0.00007 -0.00012 0.00003 0.00006 0.00002 0.00003 -0.00008 -0.00006 0.00005 0.00010 -0.00003 0.00002 -0.00009 -0.00006 -0.00007 -0.00026 -0.00018 0.00040 -0.00002 -0.00020 -0.00038 -0.00029 0.00024 0.00042 -0.00019 0.00000 0.00005 0.00024 -0.00001 -0.00003 -0.00006 -0.00024 -0.00026 -0.00030 -0.00021 0.00006 0.00001 0.00029 -0.00006 -0.00008 -0.00010 -0.00024 -0.00027 -0.00029 -0.00019 0.00007 -0.00001 0.00024 0.00014 0.00021 -0.00014 -0.00007 0.00011 0.00019 -0.00015 -0.00007 -0.00008 -0.00016 -0.00015 -0.00023 0.00115 0.00106 0.00108 0.00071 0.00062 0.00063 0.00116 0.00105 0.00107 0.00134 0.00123 0.00125 -0.00023 -0.00004 -0.00024 -0.00007 0.00019 0.00019 -0.00018 0.00003 0.00004 0.00003 0.00004 -0.00002 0.00003 -0.00001 0.00003 -0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00014 -0.00006 0.00001 -0.00001 -0.00005 0.00000 -0.00001 0.00040 0.00037 0.00013 0.00000 -0.00011 0.00013 0.00001 -0.00012 0.00010 -0.00002 0.00002 0.00030 -0.00041 0.00000 0.00007 -0.00004 0.00002 0.00030 -0.00039 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00022 -0.00022 -0.00001 0.00020 -0.00020 -0.00020 0.00005 -0.00001 0.00016 0.00013 -0.00012 -0.00020 0.00005 -0.00002 0.00019 0.00010 -0.00011 0.00004 -0.00037 -0.00038 0.00009 -0.00045 0.00002 -0.00036 -0.00040 0.00016 0.00034 -0.00074 -0.00029 -0.00035 0.00010 0.00099 0.00123 0.00115 0.00060 0.00084 0.00076 -0.00012 0.00008 0.00026 0.00046 0.00126 0.00146 0.00143 0.00081 0.00101 0.00098 -0.00013 0.00005 0.00030 0.00049 0.00017 0.00014 -0.00003 -0.00006 0.00018 0.00014 -0.00001 -0.00005 -0.00020 -0.00015 -0.00017 -0.00013 0.00090 0.00080 0.00093 0.00033 0.00023 0.00036 0.00102 0.00089 0.00101 0.00120 0.00107 0.00120 2.83733 2.65238 2.83732 2.65238 2.36976 2.36975 2.70038 2.85701 2.67449 2.85702 2.67449 2.08530 2.08576 2.08530 2.08577 2.67022 2.07246 2.67022 2.07246 2.66592 2.06977 2.06977 2.85272 2.85271 2.09061 2.07916 2.08059 2.09061 2.07918 2.08057 2.02660 2.02656 2.13900 2.07723 2.06589 2.13900 2.07722 2.06589 1.90845 1.88191 1.87081 1.96055 1.93905 1.90005 1.90845 1.88192 1.87083 1.96054 1.93906 1.90003 2.12045 2.07747 2.08526 2.12045 2.07747 2.08526 2.08551 2.09609 2.10159 2.08551 2.09608 2.10159 2.14374 1.93603 2.20278 2.14371 1.93601 2.20282 1.88457 1.94369 1.91641 1.89688 1.88858 1.93214 1.88458 1.94369 1.91639 1.89682 1.88863 1.93216 2.66660 0.53022 -1.51294 0.02464 -3.08068 2.66695 0.53058 -1.51258 0.02456 -3.08064 0.10360 -3.08860 -3.08856 0.00242 -1.05110 1.03749 -3.11255 2.14075 -2.05384 0.07930 -0.00218 3.13570 3.09096 -0.05433 -1.05101 1.03758 -3.11249 2.14087 -2.05371 0.07939 -0.00218 3.13571 3.09094 -0.05436 0.00161 3.14099 -3.13626 0.00311 0.00161 3.14099 -3.13627 0.00311 -0.00128 -3.14065 -3.14065 0.00316 1.63965 -0.44159 -2.58799 -1.46417 2.73777 0.59138 1.63808 -0.44310 -2.58950 -1.46560 2.73640 0.59000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000024 0.005047 0.001011 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.441834e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 15 16 16 16 7 13 8 14 13 14 6 7 9 8 10 17 18 19 20 11 21 12 22 12 23 24 15 16 25 26 27 28 29 30 1.5016 1.4036 1.5016 1.4036 1.2539 1.2539 1.4291 1.5119 1.4153 1.5119 1.4153 1.1035 1.1037 1.1035 1.1037 1.413 1.0967 1.413 1.0967 1.4107 1.0953 1.0953 1.5097 1.5097 1.1063 1.1002 1.101 1.1063 1.1003 1.101 -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 = -0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 7 8 6 6 7 5 5 8 1 1 1 5 5 17 2 2 2 6 6 19 5 5 11 6 6 12 9 9 12 10 10 11 1 1 3 2 2 4 13 13 13 25 25 26 14 14 14 28 28 29 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 14 7 9 9 8 10 10 5 17 18 17 18 18 6 19 20 19 20 20 11 21 21 12 22 22 12 23 23 11 24 24 3 15 15 4 16 16 25 26 27 26 27 27 28 29 30 29 30 30 116.0927 116.0924 122.5484 119.0164 118.3729 122.5481 119.0158 118.3735 109.3405 107.8266 107.1883 112.3144 111.1226 108.8648 109.342 107.8282 107.1896 112.3136 111.1224 108.8616 121.4917 119.031 119.4769 121.4919 119.0308 119.477 119.492 120.0975 120.4104 119.4921 120.0975 120.4103 122.8261 110.914 126.2221 122.8262 110.9134 126.2238 107.9895 111.3624 109.8032 108.6738 108.2004 110.7103 107.9897 111.3627 109.8022 108.6693 108.2051 110.7108 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 13 13 13 7 7 14 14 14 8 8 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 5 5 21 21 6 6 22 22 9 9 23 23 1 1 1 3 3 3 2 2 2 4 4 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 7 7 7 13 13 8 8 8 14 14 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 5 17 18 3 15 6 19 20 4 16 8 10 8 10 1 17 18 1 17 18 11 21 11 21 2 19 20 2 19 20 12 22 12 22 12 23 12 23 11 24 11 24 10 24 10 24 25 26 27 25 26 27 28 29 30 28 29 152.7826 30.4007 -86.6638 1.4069 -176.4847 152.8037 30.4208 -86.6415 1.3978 -176.5272 5.9784 -176.947 -176.9417 0.1329 -60.2807 59.3734 -178.402 122.6215 -117.7244 4.5002 -0.1183 179.658 177.0843 -3.1394 -60.2909 59.3658 -178.4146 122.6166 -117.7267 4.4929 -0.1171 179.6601 177.0804 -3.1424 0.0828 179.9572 -179.6926 0.1819 0.0816 179.9572 -179.6946 0.181 -0.0622 -179.9374 -179.9363 0.1885 93.8937 -25.3471 -148.3338 -83.91 156.8492 33.8626 93.7967 -25.4389 -148.4256 -84.0419 156.7225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.343953 0.000000 2.310190 5.281094 0.000000 5.280022 2.310225 5.789325 0.000000 2.378322 3.228286 4.192286 5.047528 0.000000 3.227938 2.378385 5.047654 4.192273 1.394957 0.000000 1.421636 3.469839 2.722053 4.901162 1.493595 2.514191 0.000000 3.468976 1.421677 4.901160 2.722137 2.513953 1.493469 2.931932 0.000000 3.203260 4.448696 5.013877 6.398769 1.394869 2.416002 2.489706 3.791690 0.000000 4.448147 3.203445 6.398792 5.014100 2.416032 1.394886 3.791919 2.489727 2.789659 0.000000 4.430407 4.939202 6.372293 6.964879 2.416100 2.789780 3.775839 4.283111 1.394972 2.415855 0.000000 4.938795 4.430744 6.964882 6.372453 2.789943 2.416100 4.283398 3.775743 2.416106 1.394826 1.394872 0.000000 1.367601 5.133193 1.223601 5.686027 3.643976 4.471313 2.363071 4.438185 4.441001 5.757521 5.734141 6.292403 0.000000 5.132782 1.367581 5.686883 1.223554 4.471451 3.643945 4.438735 2.363048 5.757883 4.441164 6.292696 5.734414 5.668861 0.000000 2.347475 6.247832 2.407671 6.490410 4.711093 5.422735 3.669138 5.350171 5.395102 6.597597 6.575043 7.102293 1.498569 6.695450 0.000000 6.248086 2.347447 6.492175 2.407653 5.423206 4.711147 5.351269 3.669155 6.598458 5.395321 7.103033 6.575562 6.696272 1.498643 7.853110 0.000000 2.081862 2.802325 2.659409 4.068754 2.161330 2.708324 1.095920 2.607233 3.356194 4.073226 4.529981 4.815055 2.634931 3.575456 4.020751 4.408032 0.000000 2.058922 4.258711 2.699005 5.798018 2.126797 3.361937 1.098458 3.931127 2.602742 4.509101 3.975512 4.752278 2.640107 5.229788 4.008189 5.937435 1.753059 0.000000 2.801259 2.081833 4.068388 2.659155 2.708008 2.161328 2.606891 1.095901 4.072830 3.356249 4.814679 4.529870 3.574627 2.634687 4.406815 4.020628 2.212619 3.670852 0.000000 4.257262 2.058767 5.797503 2.699068 3.361535 2.126599 3.930819 1.098358 4.508662 2.602735 4.751785 3.975271 5.228567 2.639936 5.935436 4.008032 3.670993 4.962536 1.752894 0.000000 3.293430 5.273876 4.831292 7.173986 2.163419 3.406398 2.702430 4.674782 1.086803 3.876378 2.145945 3.395332 4.338704 6.537047 5.274739 7.316193 3.675298 2.404545 4.793166 5.467277 0.000000 5.273266 3.293378 7.174065 4.831564 3.406461 2.163457 4.675057 2.702541 3.876437 1.086861 3.395140 2.145791 6.536630 4.338713 7.315145 5.274618 4.793652 5.467809 3.675490 2.404774 4.963093 0.000000 5.236659 5.991874 7.120813 8.047563 3.400396 3.875892 4.642955 5.369208 2.154328 3.400043 1.086112 2.154004 6.488983 7.352303 7.267796 8.103579 5.464924 4.665712 5.881882 5.815330 2.467961 4.289677 0.000000 5.991275 5.236928 8.047425 7.120981 3.875958 3.400321 5.369397 4.642820 3.400213 2.154171 2.153979 1.086015 7.351800 6.489235 8.102528 7.268291 5.882205 5.815755 5.464752 4.665473 4.289810 2.467770 2.480619 0.000000 2.621085 6.023213 3.102292 6.001723 4.822375 5.267087 3.965227 5.015844 5.640396 6.386397 6.697726 7.024689 2.132900 6.370263 1.092796 7.641321 4.216050 4.552423 4.029265 5.425677 5.714332 6.975138 7.465254 7.982216 0.000000 2.622785 6.842781 3.101193 7.313980 4.824187 5.662494 3.966291 5.849248 5.239392 6.710496 6.357694 7.015048 2.133074 7.445224 1.092853 8.622166 4.562934 4.180185 5.017101 6.417315 4.990865 7.498101 6.919558 7.969960 1.797493 0.000000 3.284233 6.981213 2.546830 7.029301 5.661102 6.388818 4.479587 6.204971 6.359095 7.614030 7.589243 8.146479 2.128303 7.291846 1.093778 8.366124 4.689588 4.690105 5.207760 6.808428 6.161939 8.318627 8.266600 9.161660 1.775489 1.775612 0.000000 6.023934 2.620933 6.004098 3.102469 5.267450 4.822243 5.017052 3.965155 6.387139 5.640351 7.025250 6.698002 6.371738 2.133065 7.642181 1.092968 4.030493 5.427813 4.215992 4.552224 6.976144 5.713947 7.983096 7.465472 7.579917 8.402951 8.094700 0.000000 6.843188 2.622834 7.315927 3.101105 5.663262 4.824385 5.850664 3.966346 6.711776 5.239754 7.016182 6.358484 7.446183 2.133119 8.622200 1.092834 5.018586 6.419755 4.562842 4.179985 7.499618 4.990722 7.971466 6.920330 8.402073 9.317252 9.214494 1.797572 0.000000 6.981032 3.284157 7.030568 2.546761 6.389054 5.661082 6.205668 4.479561 7.614647 6.359340 8.147074 7.589728 7.292151 2.128312 8.365559 1.093729 5.208578 6.809981 4.689308 4.690012 8.319371 6.161968 9.162563 8.267122 8.093236 9.213907 8.786805 1.775608 1.775637 0.000000 0.4876322 0.4057919 0.2485239 -10.03000 -9.95657 -9.95654 -9.92118 -9.92081 -9.91308 -9.91278 -9.91243 -9.91238 -9.90123 -9.90122 -1.03692 -1.03632 -0.95609 -0.95541 -0.80649 -0.73499 -0.72762 -0.69126 -0.69001 -0.64491 -0.62737 -0.56290 -0.55088 -0.52712 -0.51936 -0.47728 -0.46823 -0.44857 -0.44196 -0.43900 -0.42442 -0.42284 -0.41285 -0.40227 -0.38875 -0.38003 -0.37848 -0.37517 -0.36176 -0.35895 -0.34121 -0.33379 -0.33367 -0.32369 -0.32104 -0.30648 -0.29856 -0.26722 -0.26346 -0.24531 -0.24271 -0.22924 -0.22506 -0.05447 -0.05087 -0.03906 -0.03798 0.05992 0.07727 0.09043 0.09413 0.10420 0.10758 0.11723 0.12720 0.13183 0.13744 0.13859 0.14601 0.14905 0.16059 0.16181 0.17056 0.17058 0.18601 0.18842 0.18918 0.19691 0.19895 0.20220 0.22712 0.23044 0.24437 0.24661 0.25900 0.26457 0.26613 0.26902 0.27997 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6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13233 0.85931 0.95152 0.86754 1.13770 1.12728 1.19064 0.29905 0.28373 0.36183 1.13233 0.85930 0.95153 0.86754 1.13750 1.12737 1.19074 0.29882 0.28383 0.36195 1.13249 0.85919 0.97587 0.84406 1.15233 1.13997 1.10366 0.40244 0.34821 0.26852 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0.91251 0.95012 0.90216 0.18562 0.21250 0.17570 0.51725 0.21989 0.51678 0.24100 0.51726 0.21984 0.51682 0.24092 0.52010 0.23408 0.52008 0.23414 0.52015 0.24262 0.52018 0.24251 0.50763 0.24482 0.50778 0.24618 0.50823 0.24657 0.50757 0.24495 0.50779 0.24617 0.50826 0.24655 -0.0007 3.2178 -0.0016 3.2178 -85.1938 -95.6213 -95.1299 -0.0003 6.7202 0.0009 6.7878 -3.6396 -3.1482 -0.0003 6.7202 0.0009 0.0195 77.3337 0.0013 -0.0211 9.4184 0.0004 -0.0026 5.4753 -0.0438 -48.5931 -2671.2649 -2348.3978 -432.8612 -0.0152 78.9795 -0.0294 -0.0267 -23.8292 -0.0070 -907.6546 -566.4979 -514.6759 0.0421 57.4301 0.0141 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289187 0.000000 2.334649 3.679726 0.000000 3.680126 2.334662 3.596614 0.000000 2.458472 3.079656 4.163169 4.739410 0.000000 3.079545 2.458492 4.739096 4.163289 1.429077 0.000000 1.501573 3.051700 2.759721 4.314636 1.511852 2.579295 0.000000 3.051497 1.501569 4.314145 2.759727 2.579293 1.511853 3.058749 0.000000 3.556929 4.404904 5.272700 6.152825 1.415258 2.450979 2.514403 3.858043 0.000000 4.404787 3.556915 6.152517 5.272698 2.450971 1.415258 3.858040 2.514410 2.802036 0.000000 4.760955 5.105348 6.578375 6.952615 2.467581 2.846937 3.830191 4.356760 1.413043 2.439192 0.000000 5.105273 4.760974 6.952418 6.578436 2.846929 2.467584 4.356753 3.830198 2.439189 1.413044 1.410745 0.000000 1.403599 3.580246 1.253925 3.310766 3.699264 4.195987 2.465516 3.770052 4.845918 5.583715 6.093676 6.403577 0.000000 3.580617 1.403617 3.310729 1.253920 4.196303 3.699375 3.770574 2.465522 5.584031 4.845916 6.403781 6.093743 3.334077 0.000000 2.400419 4.473984 2.467524 3.424901 4.799188 5.069538 3.791938 4.416469 5.941461 6.367474 7.085429 7.269144 1.509673 3.955472 0.000000 4.475105 2.400419 3.426015 2.467531 5.070274 4.799434 4.417703 3.791954 6.368247 5.941452 7.269641 7.085584 3.956459 1.509667 4.738613 0.000000 2.118247 2.537506 2.371829 3.942164 2.184102 2.920390 1.103502 3.084483 3.248569 4.232818 4.477219 4.873821 2.538464 3.157182 3.988852 3.510675 0.000000 2.110082 4.110546 3.074647 5.309957 2.169459 3.487800 1.103722 4.144079 2.592654 4.620086 4.005230 4.837803 2.919675 4.769887 4.242921 5.246960 1.795422 0.000000 2.537189 2.118264 3.941610 2.372005 2.920326 2.184093 3.084372 1.103502 4.232750 3.248581 4.873779 4.477208 3.156557 2.538584 3.509317 3.989089 3.275927 4.129289 0.000000 4.110295 2.110095 5.309437 3.074410 3.487800 2.169458 4.144091 1.103724 4.620091 2.592657 4.837808 4.005233 4.769301 2.919520 5.245478 4.242590 4.129462 5.219158 1.795387 0.000000 3.778497 5.131628 5.305367 6.787535 2.170747 3.442526 2.692362 4.744703 1.096702 3.898731 2.173606 3.431008 4.974025 6.203358 6.124331 6.849067 3.457985 2.296891 5.006639 5.598701 0.000000 5.131478 3.778437 6.787147 5.305225 3.442519 2.170744 4.744702 2.692371 3.898730 1.096701 3.431010 2.173607 6.202957 4.973891 6.848054 6.124018 5.006730 5.598697 3.458025 2.296894 4.995428 0.000000 5.656927 6.170582 7.451340 8.035186 3.455449 3.942188 4.692990 5.451891 2.179121 3.436357 1.095281 2.180398 6.992300 7.471176 7.992060 8.282853 5.361580 4.667656 5.946722 5.910689 2.501965 4.341227 0.000000 6.170497 5.656929 8.034975 7.451338 3.942180 3.455451 5.451885 4.692998 3.436354 2.179122 2.180396 1.095281 7.470954 6.992309 8.282301 7.992072 5.946772 5.910684 5.361579 4.667659 4.341224 2.501967 2.519587 0.000000 2.923598 4.133515 2.936804 2.601278 5.075093 5.040856 4.246223 4.092553 6.342085 6.289252 7.375667 7.352668 2.129498 3.401799 1.106339 4.300658 4.301091 4.906895 3.148563 4.753655 6.689062 6.602357 8.355315 8.319794 0.000000 2.481133 4.977754 3.318029 4.086421 4.778766 5.069388 3.973593 4.592525 5.784159 6.251878 6.849219 7.052797 2.167887 4.674441 1.100240 5.636294 4.441512 4.349954 3.601044 5.389617 5.958469 6.752475 7.701788 8.024419 1.792759 0.000000 3.284240 5.335831 2.690655 4.144873 5.726543 6.098805 4.565896 5.445343 6.818016 7.424953 8.029615 8.296020 2.148855 4.663181 1.101007 5.188853 4.666449 4.852270 4.574637 6.275195 6.881878 7.925506 8.899078 9.326067 1.788050 1.810948 0.000000 4.134693 2.922799 2.602826 2.937644 5.040780 5.074658 4.093084 4.245880 6.289109 6.341384 7.352233 7.374991 3.403379 2.129491 4.301970 1.106334 3.148795 4.754443 4.301377 4.906349 6.602442 6.688200 8.319367 8.354509 4.078214 5.272655 4.595104 0.000000 4.979911 2.481505 4.088829 3.317773 5.071179 4.779561 4.595141 3.973797 6.253796 5.784447 7.054178 6.849882 4.676447 2.167896 5.637017 1.100254 3.604002 5.392710 4.441958 4.349386 6.754865 5.958089 8.025924 7.702151 5.271830 6.475843 6.138302 1.792716 0.000000 5.336182 3.284573 4.144950 2.690171 6.099392 5.726885 5.446100 4.566024 7.425629 6.818294 8.296607 8.030026 4.663132 2.148828 5.187598 1.100996 4.575594 6.276122 4.666448 4.852277 7.926302 6.881990 9.326712 8.899439 4.592423 6.136311 5.520736 1.788089 1.810955 0.000000 0.8442450 0.3663734 0.3011642 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7156 LenP2D= 23834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.15D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.254840395142 -765.192421099555 0.062419295586 -765.472861538774 -0.280440439219 -765.445016833890 0.027844704884 -765.570464799866 -0.125447965975 -765.608046293125 -0.037581493259 -765.608459665821 -0.000413372696 -765.608660553505 -0.000200887684 -765.608665474975 -0.000004921470 -765.608628391824 0.000037083151 -765.608628602828 -0.000000211004 -765.608628612148 -0.000000009320 -765.608628792852 -0.000000180705 -765.608628801753 -0.000000008901 -765.608628801943 -0.000000000190 -765.608628801965 -0.000000000022 -765.608628801968 -0.000000000003 -765.608628802 17 7.631796455273e+02 -3.929061077859e+03 1.330445420005e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.86989697e-04 1.26598907e+00 -6.25019399e-04 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 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007703597 0.004414813 -0.024943852 0.007698517 0.004435097 0.024921931 0.011429030 -0.017116020 0.038606036 -0.011472059 -0.017161284 -0.038656292 -0.009355274 -0.007556684 0.004707885 0.009290183 -0.007531337 -0.004698734 0.018105412 0.010937004 0.032661042 -0.018065731 0.010861500 -0.032618835 -0.005797142 0.006068286 0.003614683 0.005922073 0.005949296 -0.003664014 -0.006083937 0.010304007 0.003401814 0.005963065 0.010303256 -0.003341698 -0.021923339 -0.003601078 -0.031827218 0.021997140 -0.003563109 0.031923813 -0.004774952 -0.005980343 -0.000780113 0.004668561 -0.005964433 0.000854875 0.002891686 -0.005432387 0.000087403 -0.002932474 -0.000720822 0.005419861 -0.002908921 -0.005428928 -0.000077511 0.002960329 -0.000707447 -0.005483150 -0.005347608 -0.002127588 0.003385575 0.005316861 -0.002138785 -0.003371270 -0.002679376 0.005719080 0.001673856 0.002698890 0.005776823 -0.001688099 0.001034761 0.003013796 -0.007628251 -0.002767170 0.005782336 -0.005279824 -0.001715912 -0.003662632 0.001335646 -0.000969195 0.003024958 0.007529301 0.002783451 0.005789692 0.005271822 0.001736729 -0.003687067 -0.001336682 0.038656292 0.011945618 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -765.630408565283 -765.630429100387 -0.000020535104 -765.630428230148 0.000000870240 -765.630429303782 -0.000001073635 -765.630429361958 -0.000000058176 -765.630429379373 -0.000000017415 -765.630429380791 -0.000000001418 -765.630429380838 -0.000000000048 -765.630429380874 -0.000000000036 -765.630429381 9 7.620116230974e+02 -4.009424194519e+03 1.371648452646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 939524096 MDV= 781572938 LenX= 781572938 LenY= 781537153 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807436 -18.807435 -18.762417 -18.762402 -10.031897 -10.031881 -9.958629 -9.958611 -9.928988 -9.928727 -9.917684 -9.917469 -9.917233 -9.917156 -9.902194 -9.902176 -1.008480 -1.004961 -0.931348 -0.929041 -0.794727 -0.721996 -0.716609 -0.684841 -0.681285 -0.639255 -0.617719 -0.555276 -0.543322 -0.511791 -0.505584 -0.466715 -0.454004 -0.441254 -0.435415 -0.424485 -0.417965 -0.417332 -0.404570 -0.397293 -0.383651 -0.380017 -0.376161 -0.366858 -0.358402 -0.355138 -0.338167 -0.326811 -0.325913 -0.319182 -0.314130 -0.306976 -0.296389 -0.264770 -0.256651 -0.239937 -0.239302 -0.228605 -0.221795 -0.061226 -0.050720 -0.049877 -0.042529 0.047082 0.056332 0.088037 0.091252 0.101828 0.106411 0.115227 0.115996 0.125974 0.131332 0.133631 0.138970 0.145067 0.147298 0.160958 0.161361 0.162165 0.181192 0.183739 0.187358 0.187946 0.202538 0.206484 0.227325 0.236131 0.247256 0.252258 0.258710 0.266048 0.268795 0.272912 0.280265 0.290727 0.301496 0.307039 0.308472 0.310025 0.330191 0.348069 0.353708 0.358249 0.366009 0.367775 0.373373 0.374709 0.387562 0.394523 0.403017 0.413770 0.419457 0.421006 0.442109 0.446383 0.466436 0.490114 0.497425 0.506871 0.512308 0.526638 0.526782 0.558547 0.584623 0.611435 0.616430 0.640263 0.641653 0.662190 0.685694 0.701408 0.722810 0.730938 0.751153 0.787227 0.788146 0.809400 0.843749 0.866389 0.873089 0.902290 0.907675 0.924473 0.930836 0.939337 0.989486 0.996919 1.015657 1.023374 1.039701 1.061102 1.070767 1.084932 1.109187 1.117942 1.132768 1.167728 1.169790 1.194382 1.208159 1.226323 1.231221 1.255831 1.265495 1.314456 1.369880 1.462327 1.655848 1.669342 1.762220 1.765031 22.306359 22.363538 22.397086 22.509290 22.567639 22.604047 22.608664 22.618277 22.621661 22.680409 22.684587 22.777602 41.502846 41.504491 41.526424 41.564717 29.115823 29.115924 29.116943 29.117035 15.957367 15.958309 15.956263 15.958200 15.954474 15.954034 15.955572 15.954162 15.955714 15.955127 15.954641 15.954654 2.462064 2.507052 2.793584 2.831229 1.516938 1.594535 1.579388 1.558763 1.559497 1.627101 1.646229 1.396383 1.686091 1.842286 1.683667 1.107450 1.229159 1.502802 1.691218 1.501017 1.338090 1.623107 1.757031 1.475727 1.304528 1.377219 1.344124 1.458763 1.266196 1.306731 1.254061 1.578614 1.570561 1.646402 1.653071 1.929027 1.944594 2.319040 2.245076 1.545961 1.751830 2.085865 1.979497 1.585632 1.614290 2.226540 2.068921 1.994373 2.097418 1.614097 1.387161 1.625943 1.320788 1.224664 1.322473 1.210270 1.389649 1.341492 1.305600 1.336659 1.130655 1.297228 1.033353 1.696161 1.388896 1.452328 1.168013 1.446024 1.837815 2.000221 1.198514 1.220253 1.447164 1.427307 1.534921 1.331683 1.211989 1.321962 1.413915 1.423698 1.768623 1.516869 2.042445 1.802738 1.544658 1.880471 1.473795 1.789545 1.798209 2.093796 1.839061 2.213121 2.165766 1.621949 2.138050 1.928634 2.121889 1.805020 2.092652 2.158026 1.897796 2.805692 3.033471 2.159762 2.526447 1.728783 1.946380 1.920027 2.223270 3.104710 1.892442 2.763440 2.560345 2.613227 2.669083 2.084897 2.760769 2.385169 2.505549 2.538549 2.717144 2.639366 2.848315 2.890844 2.785386 2.946192 2.965146 2.755393 2.978942 3.046771 2.896226 2.880992 2.994258 2.928769 2.826755 2.791411 2.751348 2.632260 2.660747 2.647128 2.856718 2.658115 2.655978 2.730720 2.583575 3.049837 3.105516 2.711912 2.703641 2.779016 3.095182 2.891732 5.101357 5.097881 5.237958 5.184509 57.409294 57.406983 57.402238 57.409480 57.405113 57.396158 57.395064 57.387877 57.390006 57.394396 57.396941 57.383842 105.847224 105.848255 105.843086 105.844535 7.620116230974D+02 PT5023.700S 2017-06-14T21:47:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.210939 -0.210922 -0.226750 -0.226720 0.343773 0.343842 -0.518490 -0.518552 -0.390120 -0.390008 -0.242695 -0.242770 0.275323 0.275297 -0.757068 -0.757051 0.262852 0.242219 0.262901 0.242251 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2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13245 0.85923 0.95393 0.90360 1.22591 1.00915 1.16760 0.44634 0.18518 0.38888 1.13245 0.85923 0.95392 0.90362 1.22587 1.00920 1.16758 0.44627 0.18524 0.38887 1.13252 0.85917 0.97199 0.87218 1.03724 1.25898 1.08322 0.37117 0.42212 0.26597 1.13252 0.85917 0.97198 0.87219 1.03737 1.25891 1.08316 0.37121 0.42207 0.26598 1.17437 0.81386 0.75546 0.41601 0.84074 0.90756 0.84238 -0.04724 -0.10961 0.03440 1.17437 0.81386 0.75546 0.41601 0.84073 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0.24983 0.50457 0.25359 0.49744 0.21592 0.50565 0.24984 0.50458 0.25358 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272267 -0.272260 -0.274546 -0.274555 0.372064 0.372054 -0.468047 -0.468040 -0.429128 -0.429131 -0.234849 -0.234852 0.330660 0.330669 -0.770291 -0.770249 0.271400 0.232133 0.271415 0.232135 0.236354 0.236353 0.233463 0.233463 0.286706 0.244510 0.241834 0.286642 0.244514 0.241847 0.00000 1.88857754e-04 9.84520608e-01 -1.00614321e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0005 2.5024 -0.0003 2.5024 -88.4585 -88.5808 -94.8379 -0.0034 -0.6080 0.0004 2.1672 2.0450 -4.2122 -0.0034 -0.6080 0.0004 0.0376 46.5717 0.0133 -0.0144 -16.2316 0.0296 0.0005 11.9263 -0.0176 -35.2316 -1158.4848 -3054.4191 -552.0766 0.3224 74.0506 0.3287 0.0337 81.3523 0.0118 -691.7880 -270.6775 -685.1720 -0.0007 36.2987 0.1393 0 -765.6304294 8.777E-9 3.951E-5 1.61127,1.5203731,-3.1316431,-0.0025362,-0.4520201,0.0002749 C01 [X(C12H14O4)] 0.0001889 0.9845206 -0.0001006 @ 0.000013146 0.000003919 0.000073288 -0.000019584 -0.000008313 -0.000069490 0.000010273 -0.000065650 0.000097935 -0.000030236 -0.000066870 -0.000090218 0.000066201 0.000000739 -0.000021283 -0.000071207 -0.000000373 0.000019987 0.000027325 0.000002554 -0.000045007 -0.000033639 0.000004280 0.000039179 -0.000010279 0.000025434 -0.000008219 0.000012204 0.000025680 0.000008758 -0.000005249 -0.000011862 0.000007970 0.000005816 -0.000011947 -0.000008101 0.000005396 0.000027272 -0.000195606 0.000060563 0.000046991 0.000169546 0.000015882 -0.000018697 0.000035297 -0.000040460 -0.000012865 -0.000021324 -0.000022489 -0.000013184 0.000000449 -0.000001397 0.000027426 -0.000002656 0.000021989 -0.000012089 0.000002786 0.000005328 0.000027681 0.000006608 0.000008450 -0.000001303 0.000004522 -0.000007853 -0.000001014 -0.000004455 0.000003428 -0.000002062 0.000002867 -0.000003172 -0.000002169 -0.000002982 -0.000002367 0.000016772 0.000033957 -0.000018865 -0.000002618 0.000003672 -0.000011616 0.000008745 0.000000326 0.000001144 0.000006323 -0.000029112 0.000012090 -0.000001337 -0.000008144 0.000009180 0.000008538 -0.000000549 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000084158 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4154.inp" -scrdir="/scratch/" chk=000084158-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084158 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000201 0.000064 0.012246 0.003529 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.368138e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1110.1336945336 188 440 188 59 59 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.289188 0.000000 2.334649 3.679726 0.000000 3.680126 2.334663 3.596614 0.000000 2.458472 3.079656 4.163169 4.739410 0.000000 3.079545 2.458491 4.739095 4.163289 1.429077 0.000000 1.501574 3.051700 2.759720 4.314636 1.511852 2.579294 0.000000 3.051497 1.501568 4.314145 2.759727 2.579293 1.511852 3.058748 0.000000 3.556929 4.404903 5.272700 6.152825 1.415258 2.450979 2.514403 3.858042 0.000000 4.404787 3.556915 6.152517 5.272698 2.450972 1.415258 3.858040 2.514410 2.802036 0.000000 4.760956 5.105348 6.578375 6.952616 2.467582 2.846938 3.830192 4.356760 1.413044 2.439192 0.000000 5.105273 4.760975 6.952418 6.578436 2.846930 2.467585 4.356754 3.830199 2.439189 1.413045 1.410745 0.000000 1.403599 3.580246 1.253925 3.310766 3.699264 4.195986 2.465515 3.770052 4.845917 5.583715 6.093676 6.403577 0.000000 3.580617 1.403617 3.310729 1.253921 4.196303 3.699374 3.770573 2.465522 5.584030 4.845915 6.403781 6.093743 3.334076 0.000000 2.400419 4.473984 2.467524 3.424901 4.799188 5.069537 3.791938 4.416469 5.941460 6.367474 7.085430 7.269145 1.509673 3.955472 0.000000 4.475105 2.400420 3.426014 2.467532 5.070274 4.799434 4.417702 3.791954 6.368247 5.941452 7.269641 7.085585 3.956459 1.509667 4.738613 0.000000 2.118248 2.537506 2.371828 3.942164 2.184102 2.920389 1.103502 3.084483 3.248569 4.232818 4.477219 4.873822 2.538463 3.157182 3.988852 3.510675 0.000000 2.110082 4.110546 3.074647 5.309957 2.169459 3.487799 1.103722 4.144079 2.592654 4.620087 4.005231 4.837803 2.919674 4.769887 4.242921 5.246960 1.795421 0.000000 2.537189 2.118264 3.941610 2.372006 2.920326 2.184093 3.084371 1.103502 4.232750 3.248581 4.873779 4.477208 3.156557 2.538584 3.509317 3.989090 3.275927 4.129289 0.000000 4.110295 2.110095 5.309437 3.074410 3.487800 2.169459 4.144091 1.103724 4.620090 2.592657 4.837809 4.005234 4.769301 2.919520 5.245478 4.242590 4.129462 5.219158 1.795387 0.000000 3.778498 5.131628 5.305367 6.787535 2.170747 3.442526 2.692362 4.744703 1.096702 3.898731 2.173606 3.431008 4.974025 6.203358 6.124331 6.849067 3.457985 2.296891 5.006639 5.598702 0.000000 5.131478 3.778437 6.787147 5.305225 3.442519 2.170744 4.744702 2.692370 3.898730 1.096701 3.431010 2.173607 6.202957 4.973890 6.848054 6.124018 5.006729 5.598698 3.458025 2.296894 4.995428 0.000000 5.656928 6.170581 7.451340 8.035186 3.455449 3.942188 4.692990 5.451891 2.179121 3.436357 1.095280 2.180397 6.992300 7.471176 7.992060 8.282853 5.361580 4.667657 5.946722 5.910689 2.501965 4.341227 0.000000 6.170497 5.656929 8.034975 7.451337 3.942180 3.455451 5.451885 4.692997 3.436354 2.179122 2.180396 1.095280 7.470953 6.992309 8.282301 7.992072 5.946771 5.910684 5.361578 4.667659 4.341224 2.501967 2.519586 0.000000 2.923598 4.133516 2.936805 2.601278 5.075093 5.040856 4.246223 4.092554 6.342085 6.289252 7.375668 7.352668 2.129498 3.401800 1.106339 4.300659 4.301091 4.906895 3.148564 4.753655 6.689063 6.602357 8.355315 8.319793 0.000000 2.481132 4.977754 3.318029 4.086421 4.778766 5.069387 3.973593 4.592525 5.784158 6.251878 6.849220 7.052797 2.167887 4.674441 1.100240 5.636294 4.441511 4.349954 3.601044 5.389617 5.958469 6.752475 7.701788 8.024418 1.792759 0.000000 3.284240 5.335831 2.690656 4.144873 5.726543 6.098805 4.565896 5.445344 6.818016 7.424954 8.029616 8.296020 2.148856 4.663181 1.101007 5.188854 4.666449 4.852270 4.574637 6.275196 6.881878 7.925506 8.899079 9.326067 1.788049 1.810948 0.000000 4.134693 2.922799 2.602826 2.937644 5.040780 5.074657 4.093084 4.245880 6.289108 6.341383 7.352233 7.374991 3.403378 2.129491 4.301970 1.106334 3.148795 4.754443 4.301377 4.906349 6.602442 6.688200 8.319367 8.354508 4.078214 5.272655 4.595105 0.000000 4.979911 2.481504 4.088829 3.317773 5.071178 4.779560 4.595140 3.973797 6.253795 5.784446 7.054178 6.849882 4.676446 2.167895 5.637016 1.100254 3.604001 5.392709 4.441958 4.349385 6.754864 5.958088 8.025924 7.702150 5.271830 6.475843 6.138302 1.792716 0.000000 5.336181 3.284573 4.144950 2.690171 6.099391 5.726885 5.446099 4.566024 7.425628 6.818294 8.296607 8.030026 4.663131 2.148828 5.187597 1.100996 4.575593 6.276122 4.666448 4.852277 7.926301 6.881990 9.326711 8.899439 4.592423 6.136311 5.520736 1.788089 1.810955 0.000000 C12H14O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12599999999992 AuxInfo=1/0/N:15,16,11,12,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.1,14.1/rA:30OOO1O1C3C3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s2s6;s5;s6;s9;s10s11;s1s3;s2s4;s13;s14;s7;s7;s8;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8442450 0.3663734 0.3011642 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= 7750 NPrTT= 39718 LenC2= 7156 LenP2D= 23834. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.15D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 184 184 184 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -765.294202238598 -765.181815156032 0.112387082566 -765.470974460942 -0.289159304910 -765.500860434073 -0.029885973131 -765.618943041180 -0.118082607107 -765.629502770601 -0.010559729421 -765.629895844915 -0.000393074314 -765.630030374188 -0.000134529273 -765.630040825144 -0.000010450956 -765.630423287686 -0.000382462542 -765.630424242515 -0.000000954829 -765.630424116297 0.000000126218 -765.630424296097 -0.000000179801 -765.630424324291 -0.000000028194 -765.630424325480 -0.000000001189 -765.630424325593 -0.000000000113 -765.630424325605 -0.000000000012 -765.630424325586 0.000000000019 -765.630424326 18 7.620117879594e+02 -4.009425010249e+03 1.371649103431e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 939524096 MDV= 781572626 LenX= 781572626 LenY= 781536841 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208699. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.23D+02 8.50D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.05D+02 2.55D+00. 90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 4.39D-01 8.60D-02. 90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 1.80D-04 1.30D-03. 61 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 1.46D-08 1.50D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 2.67D-12 1.88D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 9.67D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 430 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.896 0.005 120.299 0.003 -13.374 106.623 334.671 0.008 210.573 0.008 -39.956 207.776 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1774.100S 2017-06-14T21:55:02.000+02:00 -18.80742 -18.80742 -18.76241 -18.76239 -10.03189 -10.03187 -9.95863 -9.95861 -9.92898 -9.92872 -9.91767 -9.91745 -9.91722 -9.91714 -9.90220 -9.90218 -1.00848 -1.00496 -0.93134 -0.92904 -0.79473 -0.72199 -0.71660 -0.68484 -0.68129 -0.63925 -0.61772 -0.55527 -0.54331 -0.51179 -0.50558 -0.46672 -0.45400 -0.44125 -0.43542 -0.42448 -0.41796 -0.41733 -0.40457 -0.39729 -0.38365 -0.38001 -0.37615 -0.36686 -0.35840 -0.35514 -0.33815 -0.32681 -0.32591 -0.31917 -0.31412 -0.30697 -0.29638 -0.26476 -0.25664 -0.23993 -0.23930 -0.22859 -0.22179 -0.06121 -0.05072 -0.04987 -0.04252 0.04708 0.05634 0.08806 0.09127 0.10182 0.10642 0.11521 0.11599 0.12598 0.13135 0.13365 0.13899 0.14505 0.14731 0.16098 0.16136 0.16215 0.18121 0.18374 0.18738 0.18795 0.20253 0.20649 0.22734 0.23618 0.24727 0.25228 0.25870 0.26602 0.26881 0.27292 0.28028 0.29078 0.30152 0.30704 0.30848 0.31000 0.33018 0.34812 0.35374 0.35824 0.36605 0.36775 0.37342 0.37472 0.38763 0.39451 0.40306 0.41381 0.41948 0.42105 0.44217 0.44636 0.46643 0.49013 0.49742 0.50690 0.51232 0.52676 0.52680 0.55856 0.58463 0.61144 0.61642 0.64027 0.64167 0.66218 0.68570 0.70141 0.72283 0.73097 0.75116 0.78726 0.78814 0.80942 0.84376 0.86638 0.87309 0.90229 0.90767 0.92449 0.93086 0.93934 0.98951 0.99695 1.01572 1.02338 1.03970 1.06108 1.07078 1.08494 1.10917 1.11799 1.13279 1.16771 1.16978 1.19439 1.20820 1.22638 1.23132 1.25585 1.26550 1.31448 1.36986 1.46232 1.65589 1.66936 1.76218 1.76504 22.30637 22.36354 22.39709 22.50930 22.56766 22.60405 22.60867 22.61828 22.62166 22.68042 22.68460 22.77761 41.50286 41.50450 41.52643 41.56473 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H -0.272205 -0.272197 -0.274580 -0.274588 0.372201 0.372191 -0.468392 -0.468384 -0.429158 -0.429161 -0.234906 -0.234907 0.330776 0.330783 -0.770318 -0.770276 0.271489 0.232191 0.271504 0.232193 0.236351 0.236350 0.233479 0.233479 0.286709 0.244519 0.241837 0.286646 0.244522 0.241850 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.272205 -0.272197 -0.274580 -0.274588 0.372201 0.372191 0.035288 0.035313 -0.192807 -0.192810 -0.001426 -0.001429 0.330776 0.330783 0.002746 0.002742 0.00000 -9.84289709e-01 -5.55348446e-04 -2.28096984e-05 1.96896368e+02 4.72040170e-03 1.20298870e+02 3.19561831e-03 -1.33736123e+01 1.06623043e+02 -3.5158 -0.0005 -0.0003 0.0003 10.4988 12.2226 53.4137 62.4676 65.6290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.3456 62.4410 65.6177 77.8723 88.5729 100.8365 118.4139 121.2194 164.4376 184.0404 198.5513 227.4586 261.8759 271.1634 296.9405 355.4755 414.4082 418.4228 468.6096 529.7481 561.3674 566.5471 583.1435 589.9316 614.8631 630.5947 731.1466 756.8370 758.7113 817.8048 828.9253 870.4824 877.1186 923.2740 928.9950 948.6304 980.4299 983.8958 992.3885 1000.0202 1003.1513 1051.0388 1051.2780 1051.7791 1117.7632 1176.6494 1180.3256 1202.4638 1204.8514 1210.3323 1214.0683 1242.5768 1287.3604 1354.4583 1357.5617 1384.5433 1386.7003 1388.4724 1442.7620 1454.2152 1456.1976 1459.5675 1461.2823 1468.3692 1474.5229 1491.0295 1590.8582 1616.9898 1635.8960 1640.5792 3000.3240 3000.8635 3020.3978 3020.7835 3084.0585 3085.6743 3097.7047 3098.0982 3119.5925 3123.9203 3139.1703 3139.3165 3142.8716 3164.5620 7.0952 5.0691 4.2290 5.2991 5.6502 3.7475 1.0251 1.0262 4.3041 5.2730 8.7854 3.7842 3.6653 3.9122 3.1243 2.5820 3.1779 2.6756 3.6782 4.0557 4.0794 3.5772 3.9976 4.4072 4.9100 5.2056 4.0332 1.2480 3.9061 5.3202 4.1293 4.3218 1.3777 5.3853 6.2955 1.6050 1.8089 2.0763 1.3760 1.9414 1.8812 1.6229 1.6888 2.0438 1.8572 1.0705 2.9121 1.8098 2.4814 1.4248 1.4505 1.7726 1.3163 1.7100 1.3477 1.5683 1.2399 2.4495 2.3350 1.0590 1.0554 1.0608 1.0596 1.1180 1.0905 2.5896 6.8089 6.5086 9.8058 9.4246 1.0391 1.0390 1.0574 1.0571 1.1056 1.1063 1.0929 1.0931 1.0868 1.0898 1.1027 1.1026 1.0929 1.1007 0.0119 0.0116 0.0107 0.0189 0.0261 0.0225 0.0085 0.0089 0.0686 0.1052 0.2041 0.1154 0.1481 0.1695 0.1623 0.1922 0.3215 0.2760 0.4759 0.6706 0.7574 0.6765 0.8009 0.9037 1.0937 1.2196 1.2703 0.4212 1.3248 2.0964 1.6717 1.9295 0.6245 2.7047 3.2012 0.8510 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