Gaussian 09 GINC-KIMIK2035 CBGUSER 000252789 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 464.3189999999998 0 1 AuxInfo=1/0/N:23,21,22,14,24,20,15,19,18,16,17,13,12,11,7,6,5,3,4,2,1,10,9,8/E:(10,11)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:29ClClClClClClClOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s8;s1s11;s2s11;s9;s9;s3s13;s4s12;s5s16s17;s8s10s14;s6s15;s15;s20;s21;s7s22s23;s14;s14;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15595.inp" -scrdir="/scratch/" chk=000252789.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000252789 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 35 35 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 4 5 6 7 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 17 20 21 21 22 22 23 23 12 13 16 17 18 20 24 11 19 14 15 19 12 13 17 16 19 25 26 20 21 18 18 22 23 27 24 28 24 29 1.6965 1.6972 1.7006 1.7 1.701 1.7086 1.7202 1.3826 1.4182 1.4343 1.3875 1.1897 1.405 1.4035 1.4003 1.4017 1.5215 1.1151 1.109 1.4133 1.3974 1.4038 1.4045 1.3923 1.3992 1.0919 1.4011 1.0929 1.3964 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 8 8 12 1 1 11 2 2 11 9 9 9 19 19 25 9 9 20 3 3 13 4 4 12 5 5 16 8 8 10 6 6 15 15 15 23 20 20 24 21 21 24 7 7 22 8 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 15 12 13 13 11 17 17 11 16 16 19 25 26 25 26 26 20 21 21 13 18 18 12 18 18 16 17 17 10 14 14 15 22 22 23 27 27 24 28 28 24 29 29 22 23 23 120.7072 118.1998 120.9189 117.5771 121.3404 118.8694 121.9213 119.209 119.6427 121.3702 118.986 110.2231 101.6789 111.7222 109.9678 112.6117 110.1026 112.6118 126.289 121.0897 119.9767 119.9009 120.1219 120.1732 119.911 119.9154 119.7918 119.7848 120.4234 122.2393 104.3804 133.3485 119.641 120.3801 119.9788 118.9476 121.5617 119.4877 118.3588 120.6903 120.9509 119.5382 120.0105 120.451 118.7264 119.1871 122.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D59 D60 D61 D62 D63 19 19 11 11 15 15 15 14 14 8 8 13 13 8 8 12 12 1 1 11 11 2 2 11 11 9 9 25 25 26 26 9 9 21 21 9 9 20 20 3 3 13 13 4 4 12 12 6 6 15 15 15 15 27 27 20 20 28 28 21 21 29 29 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 11 11 19 19 14 14 14 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 13 10 14 19 25 26 20 21 1 17 1 17 2 16 2 16 4 18 4 18 3 18 3 18 8 10 8 10 8 10 6 22 6 22 23 27 23 27 5 17 5 17 5 16 5 16 24 28 24 28 24 29 24 29 7 23 7 23 7 22 7 22 61.3937 -123.1934 4.6262 -177.1713 -78.2421 165.1574 47.7609 -170.9573 10.1595 -4.6751 175.1514 -179.9141 -0.0876 4.8255 -174.8001 -179.7821 0.5923 -0.2693 179.5113 179.9096 -0.3097 -0.049 179.681 179.5699 -0.7002 124.5993 -57.4917 -124.0935 53.8156 -0.9003 177.0088 1.0454 -178.8516 179.9942 0.0972 178.8601 -0.5142 0.064 -179.3103 0.0432 -179.9557 -179.6869 0.3141 -0.0193 179.9797 -179.8005 0.1985 179.8752 -0.0556 -0.2286 179.8406 -0.0872 -179.8703 179.3004 -0.4828 -179.8355 0.2087 0.0951 -179.8606 179.9945 -0.05 -0.2233 179.7322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 16653 NPrTT= 79913 LenC2= 12414 LenP2D= 36423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.48D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00450 0.01379 0.01666 0.01983 0.02001 0.02035 0.02040 0.02047 0.02053 0.02056 0.02061 0.02068 0.02097 0.02107 0.02112 0.02120 0.02127 0.02144 0.02191 0.02255 0.02549 0.03071 0.03786 0.06260 0.07304 0.11865 0.14557 0.15916 0.16004 0.16108 0.17988 0.22312 0.23002 0.23772 0.24173 0.24587 0.24758 0.24835 0.24975 0.25000 0.25005 0.25008 0.25015 0.25057 0.25087 0.25473 0.25887 0.26478 0.26911 0.29605 0.30372 0.31959 0.32760 0.33082 0.34138 0.34451 0.34569 0.34655 0.35631 0.35819 0.35907 0.36153 0.37095 0.40933 0.41342 0.41785 0.41983 0.42011 0.43258 0.44942 0.45020 0.45493 0.46010 0.46159 0.46525 0.46785 0.48311 0.53668 0.58159 1.08177 RFO step: Lambda=-5.24342424D-08. 1 2 3 0.00172833 0.00000113 0.00000000 0.00000062 0.00000003 0.00000003 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 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 D59 D60 D61 D62 D63 3.39934 3.39271 3.39004 3.39037 3.39119 3.41936 3.43915 2.66576 2.72118 2.73524 2.65446 2.32755 2.66665 2.66688 2.66813 2.66942 2.88908 2.08441 2.09239 2.68096 2.67470 2.67759 2.67764 2.65610 2.66934 2.06737 2.66309 2.06494 2.65560 2.06569 2.06218 2.06689 2.08955 2.09594 2.09612 2.06969 2.11459 2.09890 2.06943 2.11783 2.09593 1.97013 1.83919 1.96718 1.88766 1.90914 1.88593 2.02781 2.18157 2.07375 2.09363 2.09946 2.09009 2.09501 2.10045 2.08773 2.09310 2.09251 2.09758 2.16342 1.85873 2.26097 2.08787 2.07731 2.11800 2.10410 2.11423 2.06471 2.06815 2.09901 2.11603 2.07920 2.09913 2.10483 2.07372 2.08630 2.12316 1.60523 -1.59668 0.00314 3.13346 -1.32508 2.90162 0.84879 -3.08033 0.05026 -0.06417 3.07596 3.13775 -0.00531 0.06803 -3.07497 -3.13411 0.00608 0.00084 3.14140 -3.13925 0.00131 -0.00516 3.13730 3.13788 -0.00284 3.07430 -0.07942 -1.18105 1.94841 0.86905 -2.28467 -0.00666 3.13397 -3.13797 0.00266 -3.13134 0.02913 -0.00100 -3.12372 -0.00017 3.14131 3.14055 -0.00116 0.00077 -3.14071 -3.13978 0.00192 3.13753 -0.00313 -0.00310 3.13942 -0.00012 -3.13429 3.12312 -0.01105 3.13991 0.00194 -0.00262 -3.14059 -3.13830 -0.00035 -0.00415 3.13380 -0.00002 0.00002 0.00004 0.00006 0.00003 -0.00004 -0.00002 -0.00008 -0.00001 -0.00003 0.00000 -0.00004 0.00003 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 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 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00005 0.00011 0.00014 0.00015 -0.00009 -0.00008 -0.00010 0.00007 -0.00010 0.00002 -0.00003 0.00006 0.00002 -0.00001 -0.00005 0.00001 0.00000 0.00003 0.00000 -0.00004 -0.00003 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00014 0.00007 0.00013 -0.00007 -0.00006 0.00007 -0.00005 -0.00002 0.00000 -0.00004 0.00004 -0.00008 0.00007 0.00006 0.00006 -0.00004 -0.00006 -0.00002 -0.00004 0.00005 -0.00003 0.00003 0.00000 -0.00004 -0.00001 0.00005 -0.00002 0.00003 -0.00002 -0.00003 0.00003 0.00000 0.00004 0.00001 -0.00005 -0.00001 -0.00007 0.00008 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00000 -0.00065 -0.00065 -0.00047 -0.00045 -0.00053 -0.00061 -0.00061 -0.00028 -0.00034 0.00021 0.00014 0.00020 0.00014 -0.00028 -0.00011 -0.00027 -0.00010 -0.00006 -0.00013 0.00000 -0.00006 0.00015 0.00016 -0.00003 -0.00002 0.00093 0.00095 0.00101 0.00103 0.00095 0.00097 -0.00012 -0.00011 -0.00006 -0.00004 0.00010 0.00015 0.00004 0.00008 0.00000 0.00011 -0.00001 0.00009 -0.00001 -0.00012 0.00005 -0.00005 0.00004 0.00005 0.00003 0.00003 -0.00001 -0.00001 -0.00006 -0.00006 0.00002 0.00000 0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00005 0.00010 0.00001 -0.00007 -0.00001 -0.00013 -0.00005 -0.00002 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00005 0.00006 0.00008 -0.00003 -0.00005 -0.00009 0.00010 -0.00001 -0.00013 0.00010 0.00003 0.00000 0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00002 0.00007 -0.00007 -0.00001 0.00004 -0.00008 0.00004 0.00003 -0.00002 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00081 -0.00077 0.00018 0.00018 0.00020 0.00019 0.00018 -0.00066 -0.00065 -0.00002 -0.00010 -0.00006 -0.00014 0.00019 -0.00001 0.00024 0.00003 -0.00003 0.00000 0.00006 0.00008 -0.00031 -0.00008 -0.00010 0.00013 0.00035 0.00036 0.00039 0.00040 0.00033 0.00034 -0.00007 -0.00004 -0.00008 -0.00005 0.00006 0.00001 0.00007 0.00002 0.00020 0.00004 -0.00003 -0.00019 -0.00005 0.00010 -0.00008 0.00008 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00001 0.00000 0.00005 -0.00003 0.00002 -0.00001 0.00004 0.00005 0.00000 0.00000 -0.00006 -0.00011 0.00009 0.00016 0.00024 0.00016 -0.00016 -0.00010 -0.00023 0.00003 -0.00012 0.00002 -0.00005 0.00009 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00001 -0.00005 -0.00006 -0.00013 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00019 0.00013 0.00020 -0.00009 -0.00011 -0.00002 0.00005 -0.00003 -0.00013 0.00006 0.00007 -0.00008 0.00010 0.00009 0.00005 -0.00008 -0.00009 -0.00003 -0.00004 0.00007 0.00004 -0.00004 0.00000 0.00000 -0.00009 0.00009 0.00001 0.00002 -0.00003 -0.00004 0.00007 -0.00003 0.00005 0.00002 -0.00007 -0.00002 -0.00004 0.00006 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00002 0.00001 -0.00146 -0.00142 -0.00029 -0.00027 -0.00033 -0.00042 -0.00042 -0.00093 -0.00099 0.00019 0.00004 0.00015 0.00000 -0.00009 -0.00012 -0.00004 -0.00006 -0.00009 -0.00013 0.00006 0.00002 -0.00016 0.00008 -0.00013 0.00011 0.00128 0.00131 0.00140 0.00142 0.00128 0.00130 -0.00020 -0.00015 -0.00014 -0.00009 0.00016 0.00017 0.00010 0.00011 0.00020 0.00015 -0.00005 -0.00010 -0.00007 -0.00001 -0.00002 0.00003 0.00008 0.00006 0.00003 0.00001 -0.00005 0.00000 -0.00006 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00002 -0.00001 -0.00003 -0.00006 3.39923 3.39280 3.39020 3.39062 3.39135 3.41920 3.43906 2.66553 2.72121 2.73512 2.65448 2.32750 2.66674 2.66691 2.66812 2.66940 2.88912 2.08440 2.09242 2.68096 2.67465 2.67753 2.67751 2.65611 2.66934 2.06737 2.66309 2.06494 2.65561 2.06568 2.06237 2.06702 2.08976 2.09585 2.09601 2.06966 2.11464 2.09888 2.06929 2.11789 2.09601 1.97006 1.83929 1.96727 1.88771 1.90907 1.88584 2.02778 2.18153 2.07382 2.09367 2.09943 2.09009 2.09501 2.10035 2.08782 2.09311 2.09253 2.09755 2.16338 1.85880 2.26094 2.08792 2.07733 2.11794 2.10408 2.11419 2.06477 2.06818 2.09901 2.11600 2.07919 2.09913 2.10484 2.07370 2.08632 2.12316 1.60377 -1.59810 0.00285 3.13319 -1.32542 2.90120 0.84837 -3.08127 0.04927 -0.06398 3.07600 3.13789 -0.00531 0.06794 -3.07509 -3.13414 0.00601 0.00075 3.14127 -3.13919 0.00133 -0.00532 3.13738 3.13775 -0.00273 3.07559 -0.07811 -1.17966 1.94983 0.87033 -2.28337 -0.00686 3.13383 -3.13811 0.00257 -3.13117 0.02930 -0.00090 -3.12361 0.00003 3.14146 3.14050 -0.00125 0.00071 -3.14072 -3.13981 0.00195 3.13761 -0.00307 -0.00307 3.13943 -0.00017 -3.13430 3.12307 -0.01106 3.13991 0.00196 -0.00261 -3.14055 -3.13828 -0.00037 -0.00418 3.13373 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000014 0.006095 0.001728 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.195102e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 6 7 8 8 9 9 10 11 11 12 13 14 14 14 15 15 16 17 20 21 21 22 22 23 23 12 13 16 17 18 20 24 11 19 14 15 19 12 13 17 16 19 25 26 20 21 18 18 22 23 27 24 28 24 29 1.7989 1.7953 1.7939 1.7941 1.7945 1.8094 1.8199 1.4107 1.44 1.4474 1.4047 1.2317 1.4111 1.4113 1.4119 1.4126 1.5288 1.103 1.1072 1.4187 1.4154 1.4169 1.4169 1.4056 1.4126 1.094 1.4092 1.0927 1.4053 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 14 8 8 12 1 1 11 2 2 11 9 9 9 19 19 25 9 9 20 3 3 13 4 4 12 5 5 16 8 8 10 6 6 15 15 15 23 20 20 24 21 21 24 7 7 22 8 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 19 15 12 13 13 11 17 17 11 16 16 19 25 26 25 26 26 20 21 21 13 18 18 12 18 18 16 17 17 10 14 14 15 22 22 23 27 27 24 28 28 24 29 29 22 23 23 118.1544 118.424 119.7224 120.0885 120.0985 118.5844 121.1572 120.2584 118.5693 121.3425 120.0882 112.8803 105.3776 112.7112 108.1548 109.3857 108.0556 116.185 124.995 118.8171 119.9561 120.2905 119.7534 120.035 120.3468 119.6182 119.9255 119.8921 120.1824 123.9551 106.4974 129.5438 119.626 119.0214 121.3526 120.556 121.1365 118.2989 118.4965 120.2641 121.2393 119.1296 120.2713 120.5977 118.8156 119.5361 121.6479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D58 D59 D60 D61 D62 19 19 11 11 15 15 15 14 14 8 8 13 13 8 8 12 12 1 1 11 11 2 2 11 11 9 9 25 25 26 26 9 9 21 21 9 9 20 20 3 3 13 13 4 4 12 12 6 6 15 15 15 15 27 27 20 20 28 28 21 21 29 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 11 11 19 19 14 14 14 15 15 12 12 12 12 13 13 13 13 17 17 17 17 16 16 16 16 19 19 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 13 10 14 19 25 26 20 21 1 17 1 17 2 16 2 16 4 18 4 18 3 18 3 18 8 10 8 10 8 10 6 22 6 22 23 27 23 27 5 17 5 17 5 16 5 16 24 28 24 28 24 29 24 29 7 23 7 23 7 22 7 91.9729 -91.4829 0.18 179.5339 -75.9218 166.2504 48.6323 -176.4901 2.8799 -3.6767 176.2395 179.7796 -0.3043 3.898 -176.1829 -179.571 0.3482 0.0481 179.9889 -179.8659 0.075 -0.2958 179.754 179.7873 -0.1629 176.1446 -4.5504 -67.6694 111.6356 49.7929 -130.9021 -0.3816 179.5633 -179.7926 0.1523 -179.4124 1.6691 -0.0576 -178.9761 -0.0098 179.9838 179.9402 -0.0662 0.0443 -179.9493 -179.8963 0.1101 179.7675 -0.1794 -0.1778 179.8754 -0.0069 -179.5818 178.9418 -0.6332 179.9038 0.111 -0.1499 -179.9427 -179.8116 -0.0202 -0.238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 464.3189999999998 AuxInfo=1/0/N:23,21,22,14,24,20,15,19,18,16,17,13,12,11,7,6,5,3,4,2,1,10,9,8/E:(10,11)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:29ClClClClClClClOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s8;s1s11;s2s11;s9;s9;s3s13;s4s12;s5s16s17;s8s10s14;s6s15;s15;s20;s21;s7s22s23;s14;s14;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344804 0.000000 6.210236 3.135068 0.000000 3.151943 6.215419 5.373106 0.000000 5.396247 5.389251 3.096705 3.097157 0.000000 6.020530 8.748657 11.120395 9.133819 11.253720 0.000000 5.928345 9.669883 11.129504 8.102928 10.473345 5.379184 0.000000 2.951753 2.896005 5.070033 5.115169 5.866586 6.080196 7.097404 0.000000 4.224732 5.954138 8.430021 7.319456 8.931747 2.799320 5.863407 3.378284 0.000000 2.910884 4.453833 6.287912 5.303860 6.591404 5.384038 7.605702 2.286195 3.056042 0.000000 2.674691 2.684554 3.986072 3.989273 4.487446 7.181794 7.644696 1.382556 4.597695 2.766272 0.000000 1.696526 3.999922 4.514324 2.691419 3.990744 7.266915 7.203897 2.425230 5.003068 3.071548 1.405013 0.000000 3.991618 1.697233 2.690569 4.518395 3.993165 8.433730 8.860625 2.382854 5.743697 3.820122 1.403529 2.448528 0.000000 4.130792 4.599090 7.247128 6.970501 8.119750 4.208610 6.764819 2.323362 1.434272 2.493046 3.653100 4.404358 4.602092 0.000000 3.891658 6.440959 8.676951 7.005394 8.874890 2.702773 4.484165 3.684933 1.387539 3.769164 4.762496 4.918051 6.012217 2.421412 0.000000 4.509635 2.705995 1.700626 3.997964 2.690146 9.597226 9.589710 3.662249 6.990553 4.833943 2.416928 2.813734 1.401740 5.931808 7.155348 0.000000 2.711348 4.515460 3.998651 1.699965 2.690638 8.594112 8.096896 3.690913 6.398200 4.265709 2.419753 1.400322 2.818471 5.779724 6.269825 2.437223 0.000000 4.006023 4.003997 2.691272 2.691405 1.701007 9.666615 9.247671 4.166035 7.266755 5.013385 2.786439 2.428010 2.431155 6.423119 7.263723 1.403794 1.404497 0.000000 3.027608 3.914985 6.149738 5.632203 6.765658 5.090265 7.086704 1.418193 2.425028 1.189677 2.434180 3.087680 3.506255 1.521492 3.108864 4.725148 4.423133 5.091852 0.000000 4.837216 7.851446 10.045410 7.922294 10.054693 1.708579 3.977472 5.078304 2.330344 4.866905 6.100579 6.099146 7.388957 3.655439 1.413265 8.489236 7.400397 8.493353 4.390598 0.000000 3.292503 5.932221 7.905938 6.189988 7.988648 4.008879 3.993673 3.241238 2.484605 3.993610 4.120355 4.185874 5.346161 2.903350 1.397425 6.382521 5.455876 6.428146 3.214053 2.447396 0.000000 5.223460 8.690424 10.664806 8.099741 10.412908 2.695121 2.690534 5.908358 3.628545 5.907968 6.783989 6.595287 8.091242 4.839934 2.429414 9.080204 7.785834 8.945781 5.435687 1.392255 2.830564 0.000000 3.832764 7.004378 8.679257 6.413190 8.434292 4.512817 2.692896 4.427096 3.724794 5.211736 5.075512 4.877786 6.280034 4.297262 2.408980 7.148992 5.966224 7.013887 4.536839 2.804456 1.399171 2.447719 0.000000 4.767712 8.296546 10.026310 7.387026 9.649726 3.983036 1.720213 5.614597 4.144114 6.029765 6.324098 6.044423 7.585417 5.070406 2.763957 8.462296 7.124940 8.260513 5.469847 2.398859 2.415341 1.401088 1.396352 0.000000 5.047662 4.893497 7.692293 7.801265 8.790669 4.429481 7.707899 3.111677 1.986969 2.858108 4.381550 5.232533 5.155549 1.115087 3.260634 6.505472 6.564327 7.107736 2.171890 4.286047 3.960973 5.584404 5.337752 5.995696 0.000000 4.511933 4.304004 7.075531 7.221221 8.159879 4.723635 6.637066 2.326647 2.112882 3.347802 3.700832 4.600125 4.496868 1.108959 2.667371 5.858132 5.938420 6.465105 2.200497 3.952712 2.787045 4.977837 4.109245 5.013919 1.822976 0.000000 2.950940 4.894402 6.854020 5.649249 7.123884 4.880417 4.850132 2.321751 2.796503 3.596561 3.167667 3.423149 4.315133 2.645451 2.177676 5.373588 4.695122 5.529542 2.689171 3.444587 1.091878 3.922342 2.157286 3.402821 3.754689 2.359087 0.000000 6.157004 9.768058 11.738851 8.965456 11.397058 2.864403 2.847831 6.974313 4.494839 6.823203 7.844207 7.602865 9.165518 5.792710 3.426171 10.140764 8.763037 9.961541 6.426143 2.164734 3.923440 1.092909 3.436919 2.175445 6.444533 5.973207 5.015177 0.000000 3.951129 6.972898 8.357281 6.085440 7.992527 5.604915 2.844461 4.644249 4.635273 5.734527 5.068224 4.788422 6.161228 4.981665 3.402383 6.883146 5.700431 6.682948 5.045918 3.896497 2.163085 3.433481 1.092115 2.165233 6.067579 4.663170 2.482882 4.333434 0.000000 0.2478064 0.0746147 0.0645718 -100.71655 -100.71366 -18.85494 -18.82312 -18.81402 -10.07359 -10.02086 -10.00878 -10.00848 -10.00826 -10.00784 -10.00770 -9.99911 -9.98916 -9.97387 -9.97032 -9.93272 -9.93091 -9.92951 -9.22852 -9.22814 -9.22576 -9.22536 -9.22526 -9.19765 -9.19493 -7.05440 -7.05392 -7.05158 -7.05121 -7.05112 -7.04033 -7.03975 -7.03915 -7.03888 -7.03756 -7.03717 -7.03707 -7.03639 -7.03596 -7.03589 -7.02330 -7.02029 -7.00960 -7.00845 -7.00672 -7.00623 -1.08502 -1.01827 -1.01268 -0.91383 -0.88363 -0.86518 -0.85169 -0.83971 -0.82722 -0.82268 -0.78734 -0.77486 -0.74287 -0.70421 -0.69705 -0.68785 -0.66373 -0.62600 -0.59210 -0.58610 -0.56776 -0.55013 -0.53549 -0.51514 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8.156028 9.741960 12.126500 10.873822 12.586599 2.905121 2.928544 7.775584 4.568577 6.264647 8.731281 9.009398 9.684602 5.865396 3.450418 10.790379 10.185358 11.017808 6.481287 2.172032 3.925243 1.092719 3.449838 2.185693 6.590178 6.076016 5.018863 0.000000 4.703388 8.547317 10.316766 7.408283 9.852037 5.719981 2.930172 5.805483 4.672905 5.073181 6.459134 6.130221 7.758804 4.982746 3.446351 8.639626 7.205493 8.394962 5.080082 3.910556 2.178745 3.446459 1.093114 2.175669 6.062232 4.626464 2.482321 4.352208 0.000000 0.2387885 0.0627633 0.0523991 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= 267 268 268 268 268 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 16653 NPrTT= 79913 LenC2= 11912 LenP2D= 34729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 270 270 270 270 270 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3980.60773932408 -3980.57835137340 0.029387950684 -3980.76447331381 -0.186121940412 -3980.28843800760 0.476035306209 -3980.89359817245 -0.605160164850 -3980.92420247634 -0.030604303887 -3980.92901272319 -0.004810246853 -3980.92929629825 -0.000283575057 -3980.92933662775 -0.000040329507 -3980.92934344809 -0.000006820335 -3980.92954084943 -0.000197401342 -3980.92954838511 -0.000007535677 -3980.92954641854 0.000001966567 -3980.92954883951 -0.000002420971 -3980.92954887825 -0.000000038742 -3980.92954888109 -0.000000002836 -3980.92954888118 -0.000000000087 -3980.92954888128 -0.000000000106 -3980.92954888133 -0.000000000042 -3980.92954888 19 3.970542052673e+03 -1.573541783402e+04 4.630036303948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303188 IEndB= 303188 NGot= 939524096 MDV= 939331491 LenX= 939331491 LenY= 939237414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 5.77980149e-01 -7.71417931e-01 5.45713190e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 17 17 17 17 17 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.041922612 0.030792569 -0.005921878 0.001584127 -0.050536579 -0.005090085 0.043387396 -0.024106791 0.011491774 -0.004744749 0.050208642 0.003500972 0.039904837 0.027148197 0.015605747 -0.022476032 -0.010000628 -0.041349990 -0.023479451 0.026680170 0.032722237 -0.003136442 -0.010470398 0.013995492 -0.005989928 -0.001885867 -0.006549633 0.014931979 0.038695680 -0.058790819 0.010183489 0.004466307 0.002556893 0.030738938 -0.021580553 0.006198915 -0.005778912 0.039107101 0.003436142 -0.002995288 -0.013207495 -0.017117041 -0.006267270 0.000670296 -0.008495913 -0.027814513 0.013960208 -0.008224800 0.002583287 -0.032255050 -0.003150215 -0.026623427 -0.017220255 -0.010020317 -0.013938522 -0.048709852 0.044545692 0.014799800 0.009478556 0.032221514 0.005733902 -0.004932245 0.002882331 -0.004745998 0.002195970 0.000213520 0.003814354 0.000860295 0.007196597 0.013473112 -0.014681843 -0.017542016 0.006356204 0.002395257 0.007100556 0.004172415 0.003419232 -0.002586284 -0.001379668 -0.000953094 0.000186255 -0.000155040 -0.000066005 -0.000008152 -0.000215990 0.000528172 0.000992505 0.058790819 0.020653500 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3980.97675536114 -3980.97693424723 -0.000178886093 -3980.97693505349 -0.000000806254 -3980.97693625636 -0.000001202870 -3980.97717211239 -0.000235856036 -3980.97717842683 -0.000006314433 -3980.97717364978 0.000004777052 -3980.97717920909 -0.000005559312 -3980.97717941797 -0.000000208883 -3980.97717942162 -0.000000003654 -3980.97717942188 -0.000000000257 -3980.97717942200 -0.000000000116 -3980.97717942190 0.000000000099 -3980.97717942 13 3.968523708677e+03 -1.541588778362e+04 4.471394095445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303188 IEndB= 303188 NGot= 939524096 MDV= 939331491 LenX= 939331491 LenY= 939237414 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.754152 -100.750662 -100.748266 -100.747468 -100.747450 -100.714579 -100.713350 -18.860662 -18.830362 -18.815987 -10.079524 -10.036381 -10.027996 -10.027584 -10.027109 -10.026534 -10.025503 -10.008638 -10.000963 -9.985634 -9.981878 -9.942395 -9.941927 -9.939722 -9.232833 -9.229346 -9.227047 -9.226266 -9.226216 -9.193402 -9.192328 -7.059353 -7.055942 -7.053716 -7.052921 -7.052899 -7.044640 -7.043942 -7.041141 -7.040360 -7.038873 -7.038098 -7.038070 -7.037918 -7.037109 -7.037090 -7.019624 -7.018249 -7.005380 -7.004645 -7.004228 -7.003973 -1.065417 -1.013120 -0.996041 -0.896901 -0.858438 -0.842691 -0.836009 -0.817754 -0.804634 -0.800711 -0.787091 -0.766448 -0.744478 -0.709613 -0.701090 -0.700125 -0.673332 -0.626859 -0.597485 -0.587614 -0.571233 -0.551762 -0.529767 -0.518871 -0.500953 -0.488632 -0.480679 -0.459248 -0.452622 -0.450403 -0.445724 -0.443281 -0.433489 -0.425095 -0.418043 -0.412079 -0.407522 -0.399277 -0.393074 -0.383289 -0.375658 -0.368004 -0.357102 -0.353039 -0.337209 -0.329260 -0.326257 -0.324826 -0.320191 -0.319091 -0.317698 -0.310671 -0.309788 -0.303195 -0.300478 -0.285864 -0.283571 -0.280707 -0.276763 -0.274200 -0.256582 -0.254681 -0.244115 -0.216208 -0.117917 -0.100559 -0.099362 -0.095524 -0.067998 -0.061904 -0.055445 -0.048279 -0.043296 -0.018483 -0.008828 0.004497 0.018679 0.031825 0.049504 0.073030 0.083244 0.100187 0.114937 0.121823 0.132279 0.137445 0.151137 0.162383 0.171857 0.176137 0.185184 0.197047 0.205500 0.206603 0.217149 0.232176 0.236600 0.256456 0.263499 0.271748 0.277767 0.288749 0.293723 0.303078 0.306949 0.308476 0.316721 0.318396 0.321052 0.326906 0.328964 0.334435 0.337484 0.338469 0.345741 0.352971 0.363925 0.367589 0.382063 0.383380 0.388401 0.394096 0.395584 0.398015 0.406012 0.420040 0.437114 0.442221 0.449452 0.455290 0.464679 0.472362 0.481412 0.484341 0.496240 0.500582 0.513871 0.532063 0.545111 0.556150 0.567327 0.579471 0.580862 0.588032 0.594421 0.607138 0.609828 0.627410 0.634793 0.641295 0.647268 0.650883 0.654589 0.672462 0.678005 0.688959 0.693940 0.694616 0.703253 0.718212 0.725072 0.744734 0.747738 0.756381 0.761735 0.770683 0.788230 0.812299 0.834527 0.845659 0.855874 0.859884 0.874473 0.884896 0.890302 0.910765 0.915910 0.933856 0.935706 0.960911 0.971474 0.976106 0.984013 0.993562 1.020208 1.028260 1.054266 1.074528 1.095865 1.119824 1.135983 1.169807 1.196490 1.208761 1.210370 1.265099 1.286785 1.327789 1.413207 1.655808 1.711253 1.779968 5.795797 5.805392 5.825470 5.827422 5.835700 5.846344 5.852375 5.859843 5.861252 5.867930 5.869805 5.871885 5.875746 5.885934 5.888617 5.891599 5.897861 5.903311 5.908302 5.923993 5.978866 8.590569 8.764872 8.780997 8.833642 8.852325 8.895131 8.931765 22.176025 22.227343 22.339933 22.482324 22.484555 22.485585 22.531636 22.547448 22.592941 22.604377 22.612675 22.660131 22.734426 22.750476 41.488712 41.499198 41.530555 217.469018 217.659206 217.685823 217.745632 217.763576 217.815725 217.847226 137.016863 137.016847 137.016820 137.016821 137.016822 137.016890 137.016895 29.114919 29.115736 29.116073 15.956816 15.955497 15.955943 15.955091 15.955518 15.954930 15.954911 15.956716 15.956343 15.955389 15.956529 15.954056 15.954779 15.954839 21.398610 21.398605 21.398450 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|7 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74385 1.22399 0.97509 1.00945 1.09778 0.92054 1.78994 1.80290 1.79412 0.22818 0.22701 0.22795 0.76184 0.92874 0.81408 0.70201 0.92338 0.78054 0.74386 1.22398 0.97516 1.00935 1.09928 0.91948 1.80357 1.79046 1.79287 0.22684 0.22825 0.22795 0.93870 0.76733 0.79930 0.92389 0.71385 0.75135 0.74386 1.22398 0.97518 1.00936 1.10012 0.91678 1.79060 1.80269 1.79362 0.22808 0.22706 0.22797 0.77129 0.92583 0.80820 0.69888 0.91775 0.76698 0.74386 1.22398 0.97518 1.00937 1.10003 0.91677 1.80397 1.79043 1.79251 0.22676 0.22827 0.22807 0.94455 0.76696 0.79378 0.92178 0.71308 0.74963 0.74386 1.22398 0.97517 1.00941 1.10018 0.91592 1.78693 1.79640 1.80359 0.22845 0.22768 0.22698 0.72356 0.84426 0.93740 0.63608 0.81119 0.93182 0.74384 1.22401 0.97481 1.00993 1.09318 0.92411 1.80248 1.79659 1.78820 0.22719 0.22790 0.22857 0.92168 0.84375 0.73702 0.93552 0.84479 0.68555 0.74384 1.22402 0.97463 1.01034 1.08918 0.92846 1.79368 1.79278 1.80101 0.22806 0.22831 0.22756 0.80745 0.79413 0.89999 0.79040 0.78001 0.93142 1.13237 0.85929 0.94714 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0.08401 0.14115 0.06236 1.17431 0.81414 0.75059 0.50716 0.91713 0.85255 0.86762 0.17254 0.13254 0.11027 1.17436 0.81406 0.75303 0.51336 0.91751 0.83647 0.87055 0.16810 0.07225 0.07232 1.17437 0.81409 0.75234 0.53417 0.86968 0.85628 0.89179 0.00092 0.16774 0.16771 1.17447 0.81402 0.74748 0.65201 0.84558 0.80557 0.89214 0.01876 0.09724 0.06449 0.50441 0.20355 0.50478 0.24062 0.51365 0.24050 0.50648 0.21021 0.51052 0.22994 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 Cl Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C H H H H H 0.048606 0.064521 0.071774 0.071013 0.077139 -0.009122 -0.045258 -0.290496 -0.226751 -0.140778 0.746087 -0.293237 -0.306041 -0.429297 0.529777 -0.088680 -0.093759 -0.119352 0.232101 -0.301838 -0.298860 -0.192017 -0.229089 -0.111766 0.292036 0.254601 0.245842 0.283310 0.259536 0.00000 7.74843550e-01 -6.72409741e-01 9.39755017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9695 -1.7091 2.3886 3.5363 -194.5954 -183.8375 -187.1803 1.4733 -3.2446 -0.4070 -6.0577 4.7002 1.3574 1.4733 -3.2446 -0.4070 -3.0347 -77.4524 -35.2045 -4.4888 -22.3865 -29.5360 -16.4774 -15.2955 -13.4051 13.9151 -18502.9945 -2538.4543 -2525.0595 -150.2376 -262.7880 -200.8277 -855.2331 -466.0006 -855.4892 -3594.2167 -3490.8603 -826.2610 -353.6109 -154.7333 -107.8586 0 -3980.9771794 9.224E-9 3.015E-5 -4.5037437,3.4945202,1.0092235,1.0953864,-2.4123018,-0.3025638 C01 [X(C14H5Cl7O3)] 0.7748435 -0.6724097 0.939755 @ 0.000013349 -0.000019199 -0.000012959 -0.000017876 -0.000017505 -0.000017029 0.000033026 -0.000007821 -0.000024760 0.000017586 0.000034032 0.000044213 0.000028768 0.000010288 0.000002654 0.000003247 0.000035042 0.000027769 0.000014536 -0.000008742 0.000005456 0.000065796 0.000071993 -0.000023913 0.000016524 -0.000015058 0.000028561 -0.000000368 -0.000028419 0.000026055 -0.000102980 -0.000106137 -0.000009425 0.000011925 0.000042874 0.000029785 0.000037600 0.000036625 0.000016564 -0.000038013 0.000009086 -0.000041928 -0.000009968 0.000035203 0.000007573 -0.000047676 0.000020072 0.000025733 0.000014747 -0.000082694 -0.000081752 -0.000043577 -0.000024981 0.000016693 0.000007654 0.000021953 -0.000011621 -0.000002064 -0.000018765 -0.000038969 0.000002267 -0.000016537 -0.000004679 -0.000003124 0.000012207 0.000009457 -0.000003343 0.000001919 0.000008081 -0.000005488 0.000010144 0.000007175 -0.000002372 0.000000280 -0.000004218 0.000002080 -0.000000334 0.000000312 0.000003462 -0.000003935 0.000001322 -0.000000711 0.000011114 0.000007673 0.000004993 -0.000002704 0.000006177 464.3189999999998 AuxInfo=1/0/N:23,21,22,14,24,20,15,19,18,16,17,13,12,11,7,6,5,3,4,2,1,10,9,8/E:(10,11)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:29ClClClClClClClOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s8;s1s11;s2s11;s9;s9;s3s13;s4s12;s5s16s17;s8s10s14;s6s15;s15;s20;s21;s7s22s23;s14;s14;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000252789 EM64L-G09RevD.01 15-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H5Cl7O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 464.3189999999998 0 1 AuxInfo=1/0/N:23,21,22,14,24,20,15,19,18,16,17,13,12,11,7,6,5,3,4,2,1,10,9,8/E:(10,11)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:29ClClClClClClClOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s8;s1s11;s2s11;s9;s9;s3s13;s4s12;s5s16s17;s8s10s14;s6s15;s15;s20;s21;s7s22s23;s14;s14;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16571.inp" -scrdir="/scratch/" chk=000252789-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 000252789 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 35 35 35 35 35 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000260 0.000069 0.094393 0.031498 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.182947e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2994.9928720992 306 680 306 116 116 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 29 29 29 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 0 464.3189999999998 AuxInfo=1/0/N:23,21,22,14,24,20,15,19,18,16,17,13,12,11,7,6,5,3,4,2,1,10,9,8/E:(10,11)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:29ClClClClClClClOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s8;s1s11;s2s11;s9;s9;s3s13;s4s12;s5s16s17;s8s10s14;s6s15;s15;s20;s21;s7s22s23;s14;s14;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.510902 0.000000 6.419412 3.242302 0.000000 3.240649 6.419235 5.570882 0.000000 5.579215 5.579649 3.217005 3.217739 0.000000 8.013677 7.923880 10.690277 10.753122 11.852920 0.000000 7.552088 10.728310 12.655481 10.067639 12.366895 5.551632 0.000000 2.993605 2.999754 5.223924 5.219514 6.026711 6.576632 8.268309 0.000000 5.396887 5.476781 8.278095 8.221590 9.335932 2.949623 6.037116 3.689363 0.000000 3.842183 3.824745 5.874168 5.881302 6.662087 5.191496 7.007258 2.360487 2.902647 0.000000 2.766980 2.763732 4.098554 4.100087 4.617828 7.678937 9.003891 1.410661 4.904881 2.802374 0.000000 1.798855 4.085572 4.621030 2.783544 4.098895 8.391747 8.823280 2.440317 5.675504 3.488533 1.411129 0.000000 4.089090 1.795345 2.782868 4.624427 4.100849 8.355086 10.180464 2.444935 5.710461 3.482587 1.411250 2.445464 0.000000 4.445376 4.437869 7.242130 7.244647 8.288676 4.385495 6.914204 2.379334 1.447425 2.500430 3.713814 4.573148 4.570762 0.000000 5.308154 6.538331 9.076266 8.220757 9.725471 2.797284 4.636104 4.387624 1.404677 3.323968 5.481527 5.947650 6.469697 2.450245 0.000000 4.625590 2.803037 1.793930 4.111684 2.786579 9.603166 11.097300 3.735071 7.027533 4.558138 2.446609 2.827105 1.412598 5.929648 7.686661 0.000000 2.803126 4.625255 4.110997 1.794108 2.786141 9.634720 9.860675 3.732750 6.998830 4.562763 2.448001 1.411911 2.830326 5.931548 7.250447 2.456455 0.000000 4.115660 4.115460 2.791055 2.792011 1.794539 10.184524 10.950764 4.232448 7.586976 5.011018 2.823291 2.445139 2.447386 6.503354 8.026571 1.416920 1.416948 0.000000 3.550528 3.548884 5.981433 5.979654 6.873691 5.242264 7.232636 1.439987 2.480553 1.231689 2.445504 3.317159 3.318120 1.528836 3.163886 4.594127 4.593642 5.112622 0.000000 6.614959 7.671207 10.226519 9.446685 10.933586 1.809447 4.092919 5.751060 2.396785 4.408307 6.807482 7.270975 7.719002 3.724630 1.418701 8.914183 8.526960 9.274292 4.451106 0.000000 4.342934 6.817598 9.038102 7.328764 9.223584 4.109198 4.108249 4.244175 2.501376 3.439616 5.189357 5.328350 6.376649 2.908227 1.415388 7.479572 6.604238 7.576340 3.269063 2.439635 0.000000 7.081991 8.852654 11.215994 9.857757 11.615668 2.778008 2.787551 6.750341 3.705095 5.342018 7.709237 7.961765 8.713965 4.909700 2.462379 9.824696 9.160545 10.024931 5.496535 1.405550 2.832534 0.000000 5.006981 8.122636 10.140036 7.835641 10.012927 4.626895 2.794370 5.515372 3.773768 4.570747 6.317375 6.225268 7.544829 4.319607 2.455901 8.537714 7.391630 8.469043 4.586299 2.817465 1.412553 2.457443 0.000000 6.367374 9.031342 11.157574 9.106652 11.174914 4.085713 1.819921 6.628652 4.217799 5.388839 7.476194 7.484725 8.616644 5.124561 2.816197 9.636266 8.633815 9.642813 5.529179 2.419013 2.429551 1.409248 1.405286 0.000000 5.211761 4.050616 7.110503 7.836325 8.540701 4.695041 7.892403 2.666489 2.039222 3.129343 3.993035 5.075368 4.581695 1.103021 3.318220 5.990899 6.378160 6.762076 2.145897 4.422245 3.967138 5.714392 5.369398 6.084913 0.000000 4.089303 5.044877 7.709274 7.112749 8.475638 4.951484 6.783169 2.539616 2.135077 3.236886 3.902317 4.545889 4.953997 1.107245 2.714977 6.271902 5.953496 6.691109 2.164971 4.050224 2.768784 5.068911 4.110023 5.069181 1.788775 0.000000 3.315508 6.216607 8.307731 6.404933 8.366434 4.987976 4.952397 3.430238 2.795057 3.115780 4.326479 4.374020 5.604886 2.619924 2.191236 6.678010 5.679606 6.707884 2.743923 3.442563 1.094008 3.926158 2.158093 3.411574 3.704656 2.268305 0.000000 8.156027 9.741959 12.126499 10.873821 12.586599 2.905122 2.928543 7.775584 4.568577 6.264646 8.731281 9.009398 9.684601 5.865396 3.450418 10.790379 10.185359 11.017808 6.481287 2.172033 3.925243 1.092719 3.449838 2.185692 6.590177 6.076015 5.018863 0.000000 4.703388 8.547318 10.316766 7.408283 9.852037 5.719982 2.930172 5.805484 4.672906 5.073182 6.459135 6.130222 7.758804 4.982746 3.446352 8.639627 7.205493 8.394962 5.080083 3.910557 2.178746 3.446459 1.093114 2.175669 6.062233 4.626465 2.482322 4.352208 0.000000 C14H5Cl7O3 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 0 464.3189999999998 AuxInfo=1/0/N:23,21,22,14,24,20,15,19,18,16,17,13,12,11,7,6,5,3,4,2,1,10,9,8/E:(10,11)(12,13)(18,19)(20,21)/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,22.1/rA:29ClClClClClClClOOO1C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;;;;s8;s1s11;s2s11;s9;s9;s3s13;s4s12;s5s16s17;s8s10s14;s6s15;s15;s20;s21;s7s22s23;s14;s14;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2387885 0.0627633 0.0523991 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= 16653 NPrTT= 79913 LenC2= 11912 LenP2D= 34729. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 2.09D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 269 270 270 270 270 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -3980.67869221614 -3980.57105674869 0.107635467451 -3980.78240098916 -0.211344240465 -3980.78877597330 -0.006374984146 -3980.97147398157 -0.182698008271 -3980.97332013549 -0.001846153911 -3980.97642527723 -0.003105141749 -3980.97666206152 -0.000236784286 -3980.97668800509 -0.000025943567 -3980.97669067816 -0.000002673069 -3980.97718387643 -0.000493198276 -3980.97719093452 -0.000007058087 -3980.97718756993 0.000003364592 -3980.97719137866 -0.000003808731 -3980.97719152273 -0.000000144069 -3980.97719152391 -0.000000001182 -3980.97719152413 -0.000000000222 -3980.97719152415 -0.000000000015 -3980.97719152408 0.000000000065 -3980.97719152 19 3.968523844102e+03 -1.541588811429e+04 4.471394206568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303676 IEndB= 303676 NGot= 939524096 MDV= 939331003 LenX= 939331003 LenY= 939236926 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 610000000 NMat= 90 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.45D-14 1.11D-09 XBig12= 6.08D+02 8.60D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.45D-14 1.11D-09 XBig12= 1.22D+02 2.86D+00. 87 vectors produced by pass 2 Test12= 2.45D-14 1.11D-09 XBig12= 1.50D+00 1.91D-01. 87 vectors produced by pass 3 Test12= 2.45D-14 1.11D-09 XBig12= 4.05D-03 6.16D-03. 87 vectors produced by pass 4 Test12= 2.45D-14 1.11D-09 XBig12= 1.96D-06 2.03D-04. 42 vectors produced by pass 5 Test12= 2.45D-14 1.11D-09 XBig12= 4.72D-10 1.81D-06. 3 vectors produced by pass 6 Test12= 2.45D-14 1.11D-09 XBig12= 8.77D-14 2.93D-08. 2 vectors produced by pass 7 Test12= 2.45D-14 1.11D-09 XBig12= 6.07D-16 5.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 482 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.083 -12.369 281.519 -7.894 2.221 120.601 469.827 -23.719 572.721 -15.784 8.291 229.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3309.300S 2018-02-15T18:26:19.000+01:00 -100.75418 -100.75066 -100.74826 -100.74745 -100.74745 -100.71458 -100.71336 -18.86065 -18.83036 -18.81597 -10.07951 -10.03638 -10.02799 -10.02758 -10.02710 -10.02653 -10.02550 -10.00863 -10.00096 -9.98564 -9.98188 -9.94240 -9.94192 -9.93972 -9.23285 -9.22935 -9.22705 -9.22626 -9.22621 -9.19341 -9.19233 -7.05937 -7.05594 -7.05371 -7.05291 -7.05290 -7.04466 -7.04396 -7.04114 -7.04036 -7.03887 -7.03809 -7.03806 -7.03792 -7.03710 -7.03709 -7.01963 -7.01825 -7.00538 -7.00465 -7.00423 -7.00398 -1.06541 -1.01312 -0.99603 -0.89689 -0.85844 -0.84269 -0.83601 -0.81776 -0.80463 -0.80071 -0.78708 -0.76645 -0.74448 -0.70961 -0.70109 -0.70013 -0.67333 -0.62686 -0.59748 -0.58761 -0.57123 -0.55176 -0.52977 -0.51887 -0.50095 -0.48863 -0.48067 -0.45924 -0.45262 -0.45040 -0.44572 -0.44328 -0.43348 -0.42509 -0.41804 -0.41208 -0.40753 -0.39927 -0.39307 -0.38329 -0.37566 -0.36800 -0.35710 -0.35303 -0.33721 -0.32926 -0.32627 -0.32483 -0.32019 -0.31909 -0.31770 -0.31067 -0.30979 -0.30320 -0.30047 -0.28586 -0.28357 -0.28071 -0.27676 -0.27420 -0.25658 -0.25468 -0.24412 -0.21621 -0.11790 -0.10056 -0.09936 -0.09552 -0.06800 -0.06191 -0.05545 -0.04828 -0.04329 -0.01848 -0.00883 0.00450 0.01868 0.03183 0.04951 0.07303 0.08325 0.10018 0.11495 0.12185 0.13228 0.13745 0.15115 0.16239 0.17186 0.17614 0.18518 0.19703 0.20549 0.20659 0.21717 0.23219 0.23663 0.25650 0.26351 0.27176 0.27779 0.28877 0.29375 0.30309 0.30695 0.30849 0.31674 0.31840 0.32108 0.32691 0.32903 0.33443 0.33750 0.33847 0.34574 0.35297 0.36390 0.36756 0.38208 0.38340 0.38839 0.39410 0.39559 0.39801 0.40600 0.42004 0.43714 0.44222 0.44948 0.45530 0.46472 0.47236 0.48139 0.48435 0.49624 0.50058 0.51387 0.53207 0.54511 0.55613 0.56730 0.57949 0.58087 0.58800 0.59441 0.60712 0.60984 0.62741 0.63477 0.64128 0.64726 0.65089 0.65458 0.67244 0.67801 0.68896 0.69392 0.69460 0.70324 0.71819 0.72509 0.74473 0.74771 0.75638 0.76177 0.77070 0.78822 0.81231 0.83454 0.84565 0.85586 0.85988 0.87448 0.88489 0.89031 0.91079 0.91590 0.93388 0.93578 0.96092 0.97148 0.97610 0.98401 0.99359 1.02019 1.02823 1.05424 1.07451 1.09588 1.11981 1.13596 1.16979 1.19651 1.20879 1.21040 1.26512 1.28679 1.32779 1.41319 1.65585 1.71126 1.77997 5.79582 5.80538 5.82543 5.82745 5.83570 5.84633 5.85237 5.85983 5.86123 5.86792 5.86980 5.87187 5.87575 5.88594 5.88862 5.89161 5.89787 5.90332 5.90833 5.92400 5.97890 8.59057 8.76488 8.78099 8.83364 8.85233 8.89513 8.93177 22.17603 22.22734 22.33994 22.48233 22.48456 22.48559 22.53164 22.54745 22.59294 22.60438 22.61267 22.66013 22.73443 22.75048 41.48873 41.49921 41.53056 217.46902 217.65920 217.68582 217.74563 217.76357 217.81572 217.84723 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 Cl Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C H H H H H 0.048574 0.064441 0.071806 0.070987 0.077114 -0.009084 -0.045298 -0.290492 -0.226816 -0.140840 0.745865 -0.293202 -0.305807 -0.429194 0.529954 -0.088933 -0.093757 -0.119107 0.232255 -0.301951 -0.298869 -0.191993 -0.229081 -0.111732 0.291999 0.254570 0.245803 0.283293 0.259493 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 17 18 19 20 21 22 23 24 Cl Cl Cl Cl Cl Cl Cl O O O C C C C C C C C C C C C C C 0.048574 0.064441 0.071806 0.070987 0.077114 -0.009084 -0.045298 -0.290492 -0.226816 -0.140840 0.745865 -0.293202 -0.305807 0.117375 0.529954 -0.088933 -0.093757 -0.119107 0.232255 -0.301951 -0.053066 0.091300 0.030412 -0.111732 0.00000 8.00840901e-01 1.25084613e-01 1.13073910e+00 2.99082738e+02 -1.23689465e+01 2.81518876e+02 -7.89385167e+00 2.22136078e+00 1.20600591e+02 -3.9259 -2.3496 -0.0033 -0.0029 -0.0020 2.8884 9.2531 12.0762 18.0776 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 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 8.8354 12.0261 18.0142 20.6263 41.2522 65.1472 68.6368 75.9573 93.0428 119.2357 131.0170 164.8000 181.8163 185.3799 191.6957 200.4279 201.0132 213.2200 228.4342 245.0799 292.1217 314.6961 317.7891 322.0724 335.6742 344.1042 356.7168 360.6797 363.6853 388.0554 439.3302 479.9597 517.8584 549.1936 560.3033 592.0035 592.4550 612.1636 618.5417 664.6039 680.5895 684.3938 701.3767 719.1625 777.2692 794.5115 798.5394 823.9603 831.5674 864.7480 921.9784 925.1549 996.8416 1008.9346 1022.5994 1057.5996 1071.4234 1088.0731 1154.6588 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