Gaussian 09 GINC-KIMIK2133 CBGUSER 000094556 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.0972 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,1,2,6,7,8,9,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:27ClClSSOO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s3s5;s4s5;s3;s4;s1s12;s2s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3184.inp" -scrdir="/scratch/" chk=000094556.chk nprocshared=8 mem=31GB #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 000094556 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 35 35 32 32 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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 1 2 3 3 3 3 4 4 4 4 5 5 10 10 11 11 12 12 12 13 13 13 14 14 15 15 14 15 6 7 10 12 8 9 11 13 10 11 16 17 18 19 14 20 21 15 22 23 24 25 26 27 1.7801 1.7802 1.4499 1.4498 1.783 1.7758 1.4497 1.4499 1.783 1.7757 1.423 1.423 1.0947 1.0946 1.0947 1.0946 1.5165 1.0952 1.0952 1.5165 1.0952 1.0951 1.0943 1.0943 1.0943 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 10 8 8 8 9 9 11 10 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 14 14 20 4 4 4 15 15 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 3 3 3 4 4 4 4 4 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 12 10 12 12 9 11 13 11 13 13 11 5 16 17 16 17 17 5 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 121.131 107.9377 107.7085 107.9309 107.7067 102.9629 121.1247 107.9411 107.7141 107.9262 107.713 102.9585 111.532 111.7453 107.2525 107.3006 110.086 109.9557 110.4366 111.7524 107.2649 107.2936 110.0844 109.9492 110.4325 112.8118 106.8948 107.0641 110.6236 110.6142 108.643 112.8107 106.8979 107.0582 110.619 110.6165 108.6495 111.5863 107.5101 107.6444 111.0677 111.0473 107.8035 111.5832 107.5086 107.6424 111.0741 111.0531 107.7974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 10 10 10 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 11 11 11 11 11 11 10 10 10 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 14 20 21 14 20 21 14 20 21 5 18 19 5 18 19 5 18 19 15 22 23 15 22 23 15 22 23 3 16 17 4 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 -65.6108 173.6567 54.9924 66.9134 -53.819 -172.4834 -179.351 59.9165 -58.7478 66.0884 -172.102 -55.8255 -66.1057 55.7039 171.9804 179.9955 -58.1949 58.0816 66.9375 -53.8052 -172.4675 -65.5777 173.6795 55.0172 -179.3166 59.9407 -58.7216 -66.0888 55.7165 171.9992 66.1059 -172.0888 -55.8061 -180.0 -58.1947 58.088 -179.0219 -59.9546 61.9364 -179.0592 -59.9729 61.9076 178.7096 58.7653 -61.1894 59.0296 -60.9147 179.1305 -61.4007 178.655 58.7003 178.7049 58.7602 -61.195 59.0249 -60.9198 179.125 -61.4121 178.6432 58.688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 162 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 27 27 27 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= 8515 NPrTT= 40250 LenC2= 6567 LenP2D= 19765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 3.65D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00420 0.00546 0.00554 0.00686 0.00695 0.02088 0.02588 0.03995 0.04512 0.04523 0.04835 0.05145 0.05451 0.05826 0.06084 0.06090 0.06134 0.06296 0.06914 0.07027 0.07500 0.07615 0.07878 0.08293 0.09503 0.10159 0.10567 0.11067 0.11297 0.11451 0.12230 0.13825 0.14426 0.15637 0.15990 0.16037 0.16151 0.16289 0.16715 0.17275 0.17875 0.21963 0.22089 0.22296 0.22579 0.23285 0.25535 0.26779 0.27617 0.27750 0.28129 0.28481 0.30792 0.32334 0.34187 0.34222 0.34240 0.34277 0.34287 0.34316 0.34319 0.34321 0.34401 0.34551 0.34820 0.35090 0.39991 0.41827 0.47157 0.50387 0.95069 0.95987 0.96193 1.02874 RFO step: Lambda=-1.13664495D-07. 1 2 3 0.00190291 0.00000173 0.00000000 0.00000127 0.00000040 0.00000040 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 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 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 3.57068 3.57067 3.08396 3.12476 3.85425 3.70806 3.12467 3.08393 3.85377 3.70793 2.68865 2.68847 2.07965 2.07613 2.07967 2.07609 2.86897 2.08263 2.08129 2.86900 2.08265 2.08128 2.07699 2.07692 2.07701 2.07691 2.09154 1.91888 1.89057 1.88122 1.84762 1.81324 2.09175 1.88073 1.84690 1.91943 1.89108 1.81309 2.17744 1.99784 1.78257 1.78830 1.96729 1.87935 2.04338 1.99737 1.78234 1.78869 1.96726 1.87940 2.04366 1.87309 1.79934 1.82398 1.99801 1.97837 1.96949 1.87306 1.79930 1.82442 1.99780 1.97840 1.96938 1.87093 1.85338 1.85117 1.96531 1.97230 1.94139 1.87099 1.85342 1.85120 1.96524 1.97228 1.94137 -1.85936 2.29228 0.16955 0.44866 -1.68288 2.47757 2.40385 0.27231 -1.85042 1.17573 -2.99198 -0.92975 -1.08816 1.02732 3.08954 -3.06762 -0.95214 1.11008 0.45175 -1.67934 2.48074 -1.85659 2.29550 0.17241 2.40588 0.27478 -1.84832 -1.08893 1.02627 3.08853 1.17506 -2.99293 -0.93067 -3.06750 -0.95231 1.10995 -0.83663 1.19073 -2.81227 -0.83988 1.18684 -2.81577 3.12005 1.08805 -1.12995 1.13476 -0.89723 -3.11523 -1.15841 3.09278 0.87478 3.11900 1.08696 -1.13094 1.13390 -0.89815 -3.11605 -1.15892 3.09222 0.87432 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 0.00002 -0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00014 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00006 0.00003 0.00003 0.00007 0.00004 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 -0.00005 -0.00002 0.00003 0.00010 -0.00007 0.00005 -0.00002 0.00015 -0.00002 0.00017 0.00012 0.00000 0.00001 -0.00001 -0.00001 0.00012 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 -0.00001 0.00002 0.00000 0.00001 -0.00021 0.00015 0.00025 0.00022 -0.00015 -0.00028 -0.00026 0.00021 -0.00001 0.00013 0.00018 -0.00029 -0.00038 0.00020 -0.00011 0.00009 -0.00021 -0.00004 0.00012 0.00013 -0.00006 0.00012 -0.00009 -0.00014 0.00009 -0.00009 -0.00016 0.00011 -0.00012 -0.00001 0.00025 -0.00004 -0.00016 0.00008 -0.00012 -0.00009 0.00031 -0.00002 -0.00002 -0.00003 -0.00009 0.00016 0.00000 0.00000 0.00002 0.00001 -0.00014 0.00009 0.00003 0.00125 0.00147 0.00135 0.00126 0.00148 0.00136 0.00105 0.00127 0.00115 -0.00060 -0.00086 -0.00061 -0.00040 -0.00066 -0.00040 -0.00047 -0.00073 -0.00047 0.00087 0.00095 0.00083 0.00093 0.00102 0.00090 0.00081 0.00090 0.00078 -0.00045 -0.00069 -0.00038 -0.00066 -0.00089 -0.00059 -0.00057 -0.00080 -0.00049 0.00029 0.00014 0.00010 0.00043 0.00037 0.00030 0.00032 0.00041 0.00035 0.00064 0.00073 0.00067 0.00039 0.00048 0.00042 0.00059 0.00064 0.00065 0.00087 0.00093 0.00093 0.00061 0.00067 0.00067 0.00007 0.00004 -0.00004 -0.00006 -0.00009 0.00004 -0.00003 -0.00004 0.00004 0.00006 -0.00001 0.00004 0.00000 -0.00003 0.00000 0.00000 -0.00006 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00003 -0.00019 0.00015 -0.00001 -0.00007 0.00011 -0.00001 0.00002 0.00003 -0.00023 0.00004 0.00021 -0.00014 -0.00013 0.00010 -0.00008 0.00006 -0.00004 0.00008 -0.00007 0.00010 -0.00015 0.00012 0.00000 -0.00003 -0.00006 -0.00008 0.00003 -0.00001 -0.00005 0.00015 -0.00006 -0.00011 -0.00009 0.00008 -0.00002 0.00015 0.00002 0.00004 0.00003 0.00001 -0.00011 0.00001 -0.00001 -0.00005 -0.00004 0.00012 -0.00002 -0.00001 0.00033 0.00026 0.00016 0.00021 0.00014 0.00005 0.00018 0.00011 0.00001 -0.00023 -0.00031 -0.00017 -0.00032 -0.00041 -0.00026 -0.00033 -0.00041 -0.00026 0.00001 -0.00017 -0.00012 0.00020 0.00001 0.00007 0.00015 -0.00003 0.00002 -0.00030 -0.00030 -0.00021 -0.00027 -0.00026 -0.00018 -0.00042 -0.00041 -0.00033 -0.00005 0.00002 0.00014 0.00026 0.00044 0.00048 0.00042 0.00035 0.00041 0.00056 0.00049 0.00055 0.00040 0.00033 0.00039 0.00059 0.00058 0.00051 0.00071 0.00071 0.00064 0.00043 0.00043 0.00036 0.00000 -0.00001 -0.00007 -0.00003 0.00002 -0.00003 0.00002 -0.00006 0.00019 0.00004 0.00017 0.00017 0.00000 -0.00003 -0.00002 -0.00001 0.00006 -0.00004 -0.00003 0.00007 -0.00005 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00018 -0.00004 0.00040 0.00021 -0.00023 -0.00017 -0.00027 0.00023 0.00003 -0.00010 0.00022 -0.00008 -0.00052 0.00007 -0.00001 0.00001 -0.00015 -0.00009 0.00020 0.00006 0.00004 -0.00003 0.00003 -0.00015 0.00006 -0.00015 -0.00024 0.00014 -0.00014 -0.00006 0.00041 -0.00010 -0.00027 -0.00001 -0.00004 -0.00010 0.00046 0.00000 0.00002 -0.00001 -0.00008 0.00005 0.00002 -0.00001 -0.00003 -0.00004 -0.00002 0.00007 0.00002 0.00157 0.00173 0.00151 0.00147 0.00162 0.00141 0.00122 0.00138 0.00116 -0.00084 -0.00118 -0.00077 -0.00072 -0.00106 -0.00065 -0.00079 -0.00113 -0.00073 0.00088 0.00078 0.00071 0.00113 0.00104 0.00096 0.00096 0.00087 0.00080 -0.00076 -0.00098 -0.00059 -0.00093 -0.00116 -0.00077 -0.00099 -0.00122 -0.00082 0.00024 0.00016 0.00024 0.00069 0.00081 0.00079 0.00074 0.00076 0.00077 0.00120 0.00122 0.00122 0.00079 0.00081 0.00081 0.00117 0.00123 0.00116 0.00158 0.00164 0.00157 0.00105 0.00110 0.00103 3.57068 3.57067 3.08390 3.12473 3.85427 3.70803 3.12469 3.08387 3.85397 3.70797 2.68882 2.68864 2.07965 2.07610 2.07966 2.07608 2.86903 2.08259 2.08126 2.86908 2.08260 2.08126 2.07698 2.07693 2.07699 2.07693 2.09136 1.91883 1.89097 1.88143 1.84739 1.81307 2.09148 1.88096 1.84692 1.91933 1.89130 1.81301 2.17692 1.99790 1.78256 1.78831 1.96714 1.87926 2.04357 1.99743 1.78238 1.78866 1.96729 1.87925 2.04372 1.87294 1.79910 1.82412 1.99788 1.97832 1.96990 1.87297 1.79903 1.82441 1.99776 1.97830 1.96984 1.87094 1.85340 1.85116 1.96523 1.97235 1.94140 1.87098 1.85339 1.85116 1.96522 1.97235 1.94139 -1.85779 2.29401 0.17106 0.45013 -1.68126 2.47898 2.40508 0.27368 -1.84926 1.17490 -2.99316 -0.93052 -1.08887 1.02625 3.08889 -3.06841 -0.95328 1.10936 0.45263 -1.67856 2.48146 -1.85545 2.29654 0.17337 2.40684 0.27565 -1.84752 -1.08969 1.02528 3.08794 1.17413 -2.99408 -0.93143 -3.06849 -0.95352 1.10913 -0.83640 1.19089 -2.81203 -0.83918 1.18765 -2.81498 3.12079 1.08882 -1.12918 1.13596 -0.89601 -3.11401 -1.15762 3.09359 0.87559 3.12018 1.08819 -1.12978 1.13548 -0.89651 -3.11448 -1.15788 3.09332 0.87535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000020 0.009286 0.001903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.232168e-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 1 2 3 3 3 3 4 4 4 4 5 5 10 10 11 11 12 12 12 13 13 13 14 14 15 15 14 15 6 7 10 12 8 9 11 13 10 11 16 17 18 19 14 20 21 15 22 23 24 25 26 27 1.8895 1.8895 1.632 1.6535 2.0396 1.9622 1.6535 1.6319 2.0393 1.9622 1.4228 1.4227 1.1005 1.0986 1.1005 1.0986 1.5182 1.1021 1.1014 1.5182 1.1021 1.1014 1.0991 1.0991 1.0991 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 10 8 8 8 9 9 11 10 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 14 14 20 4 4 4 15 15 22 1 1 1 12 12 24 2 2 2 13 13 26 3 3 3 3 3 3 4 4 4 4 4 4 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 7 10 12 10 12 12 9 11 13 11 13 13 11 5 16 17 16 17 17 5 18 19 18 19 19 14 20 21 20 21 21 15 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 119.8365 109.9435 108.3219 107.7859 105.8606 103.8912 119.8485 107.7581 105.8194 109.9753 108.3506 103.8825 124.7582 114.4677 102.1339 102.462 112.7175 107.6786 117.0769 114.441 102.1205 102.4841 112.7156 107.6817 117.0929 107.3201 103.0943 104.5064 114.4776 113.3524 112.8436 107.3186 103.0922 104.5316 114.4653 113.3539 112.8369 107.1966 106.1909 106.0643 112.6039 113.0043 111.2333 107.1997 106.1932 106.0658 112.5999 113.0033 111.2324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 6 6 6 7 7 7 12 12 12 6 6 6 7 7 7 10 10 10 8 8 8 9 9 9 13 13 13 8 8 8 9 9 9 11 11 11 11 11 11 10 10 10 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 16 17 5 16 17 5 16 17 14 20 21 14 20 21 14 20 21 5 18 19 5 18 19 5 18 19 15 22 23 15 22 23 15 22 23 3 16 17 4 18 19 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 -106.5335 131.338 9.7144 25.7064 -96.4222 141.9542 137.7307 15.6021 -106.0215 67.3646 -171.4277 -53.2708 -62.3468 58.8609 177.0179 -175.7615 -54.5538 63.6032 25.8835 -96.2194 142.1362 -106.3745 131.5226 9.8781 137.8467 15.7438 -105.9007 -62.391 58.8007 176.9596 67.3262 -171.482 -53.3232 -175.755 -54.5632 63.5956 -47.9356 68.2239 -161.1312 -48.1213 68.0011 -161.3315 178.7657 62.3407 -64.7413 65.0172 -51.4078 -178.4898 -66.372 177.203 50.121 178.7058 62.2783 -64.7981 64.9675 -51.4599 -178.5363 -66.4014 177.1712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.0972 AuxInfo=1/0/N:14,15,12,13,10,11,1,2,6,7,8,9,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:27ClClSSOO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s3s5;s4s5;s3;s4;s1s12;s2s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.222407 0.000000 4.360720 9.444917 0.000000 9.445172 4.360614 5.308751 0.000000 6.810642 6.810521 2.661607 2.661708 0.000000 4.831532 9.749159 1.449875 5.551627 3.121499 0.000000 4.812036 9.745564 1.449780 5.568820 3.133451 2.525361 0.000000 9.747125 4.811934 5.569775 1.449715 3.133952 5.429111 6.016990 0.000000 9.748003 4.831703 5.550606 1.449914 3.121108 5.955156 5.427015 2.525260 0.000000 5.498685 7.832195 1.783031 3.958516 1.423003 2.621776 2.621592 4.430381 4.433642 0.000000 7.832468 5.498449 3.958468 1.783003 1.423023 4.434242 4.429705 2.621687 2.621594 2.352943 0.000000 2.730369 10.582009 1.775793 6.717109 4.080746 2.611872 2.611771 7.049179 7.054028 2.784451 5.133631 0.000000 10.582090 2.730336 6.716893 1.775695 4.080651 7.055014 7.047822 2.611759 2.611894 5.133436 2.784267 7.905211 0.000000 1.780086 12.011737 2.746184 8.012382 5.350705 3.188007 3.188091 8.254017 8.248951 4.179664 6.525419 1.516531 9.309473 0.000000 12.011797 1.780157 8.012182 2.746038 5.350617 8.250093 8.252570 3.187897 3.188144 6.525229 4.179448 9.309473 1.516477 10.672322 0.000000 5.484218 7.865353 2.352729 4.283666 2.072015 3.519416 2.795733 5.045182 4.589634 1.094692 2.614299 2.924760 5.243972 4.355363 6.678879 0.000000 5.484656 7.876089 2.353323 4.279705 2.070330 2.805234 3.518599 4.559238 5.046998 1.094590 2.628014 2.914598 5.259290 4.347709 6.686734 1.798127 0.000000 7.866266 5.484352 4.283935 2.352869 2.072005 4.590492 5.044871 2.795974 3.519417 2.614420 1.094683 5.244680 2.924989 6.679619 4.355492 2.984506 2.411062 0.000000 7.875634 5.484035 4.279212 2.353202 2.070267 5.047129 4.558153 3.518566 2.805074 2.627692 1.094590 5.258822 2.914064 6.686259 4.347200 2.410563 3.029900 1.798074 0.000000 2.929752 10.456538 2.341628 6.781347 4.242569 3.507080 2.792998 7.324850 7.026845 2.901426 5.131084 1.095173 7.834518 2.160849 9.272289 2.617265 3.158591 5.311790 5.024520 0.000000 2.950352 10.460041 2.344004 6.773258 4.238333 2.796725 3.508479 6.995852 7.324074 2.903005 5.135281 1.095216 7.840402 2.160764 9.272270 3.174033 2.608191 5.014092 5.344716 1.779258 0.000000 10.457380 2.929601 6.781612 2.341626 4.242653 7.028296 7.324051 2.793184 3.507168 5.131156 2.901287 7.835125 1.095235 9.272986 2.160792 5.311324 5.025253 2.617514 3.158030 7.812062 7.619305 0.000000 10.459290 2.950388 6.772425 2.343767 4.237936 7.324377 6.993840 3.508318 2.796473 5.134689 2.902741 7.839677 1.095118 9.271462 2.160672 5.012988 5.344854 3.174274 2.607566 7.618006 7.834867 1.779302 0.000000 2.353380 12.265895 2.956398 8.183727 5.555474 3.554605 2.868146 8.505506 8.228135 4.513723 6.792653 2.165755 9.553463 1.094308 10.869414 4.591348 4.916390 7.110424 6.886495 2.519084 3.075043 9.638758 9.469403 0.000000 2.355255 12.278838 2.976744 8.192506 5.567449 2.887546 3.585932 8.243591 8.499599 4.524372 6.806875 2.165529 9.569346 1.094345 10.882644 4.932805 4.589509 6.900262 7.130060 3.074997 2.504760 9.492981 9.652537 1.768449 0.000000 12.266674 2.353406 8.184013 2.956305 5.555587 8.229813 8.504574 2.867999 3.554801 6.792769 4.513577 9.554059 2.165769 10.870089 1.094283 7.109997 6.887233 4.591490 4.915969 9.638630 9.470816 2.519114 3.074968 11.101542 10.972113 0.000000 12.278428 2.355265 8.192107 2.976726 5.567416 8.500511 8.241903 3.585730 2.887847 6.806666 4.524309 9.569028 2.165526 10.882239 1.094309 6.899542 7.130485 4.933042 4.589235 9.491977 9.653040 3.074990 2.504688 10.971012 11.124762 1.768331 0.000000 1.3384679 0.0941578 0.0915261 -18.76205 -18.76204 -18.76182 -18.76180 -10.01805 -10.01804 -9.98449 -9.98448 -9.96909 -9.96908 -9.20009 -9.20008 -7.94110 -7.94108 -7.02601 -7.02600 -7.01186 -7.01186 -7.01141 -7.01141 -5.96077 -5.96075 -5.95782 -5.95781 -5.95620 -5.95619 -1.10566 -1.10385 -1.03282 -0.98148 -0.98144 -0.83543 -0.83520 -0.79821 -0.77916 -0.75139 -0.71163 -0.63678 -0.61896 -0.58079 -0.56995 -0.54120 -0.52653 -0.51726 -0.51564 -0.48918 -0.48377 -0.46023 -0.45925 -0.45217 -0.42246 -0.41819 -0.41147 -0.40450 -0.40160 -0.40114 -0.38047 -0.38025 -0.35882 -0.29162 -0.29153 -0.28488 -0.28485 -0.28240 -0.28161 -0.28026 -0.27257 -0.27236 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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 -100.71985 -100.71985 -88.33675 -88.33674 -18.84032 -18.76205 -18.76204 -18.76182 -18.76180 -10.01805 -10.01804 -9.98449 -9.98448 -9.96909 -9.96908 -9.20009 -9.20008 -7.94110 -7.94108 -7.02601 -7.02600 -7.01186 -7.01186 -7.01141 -7.01141 -5.96077 -5.96075 -5.95782 -5.95781 -5.95620 -5.95619 -1.10566 -1.10385 -1.03282 -0.98148 -0.98144 -0.83543 -0.83520 -0.79821 -0.77916 -0.75139 -0.71163 -0.63678 -0.61896 -0.58079 -0.56995 -0.54120 -0.52653 -0.51726 -0.51564 -0.48918 -0.48377 -0.46023 -0.45925 -0.45217 -0.42246 -0.41819 -0.41147 -0.40450 -0.40160 -0.40114 -0.38047 -0.38025 -0.35882 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3.053789 6.251444 5.951377 3.031050 3.691617 5.263953 7.846912 4.867188 6.248559 2.194769 6.091740 1.099060 6.534744 4.917245 5.138486 5.795216 7.345631 3.136736 2.533552 5.144138 6.964806 1.814091 0.000000 5.218154 2.436523 5.129205 3.023937 5.600100 6.690727 4.338636 2.879282 3.760545 5.494917 4.791081 4.574502 2.189865 4.877905 1.099104 4.964824 6.563830 4.727191 5.415503 3.639409 5.470205 2.552090 3.122902 4.325330 5.931990 0.000000 7.021283 2.434669 6.252579 3.054261 5.951280 7.848332 5.266820 3.692349 3.031673 6.250183 4.867161 6.092132 2.194767 6.534962 1.099055 5.799037 7.347335 4.917356 5.138064 5.144532 6.965322 3.136650 2.533429 5.931849 7.548159 1.814081 0.000000 0.3443443 0.2594722 0.1757049 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= 180 180 180 180 180 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8515 NPrTT= 40250 LenC2= 7231 LenP2D= 21646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.33D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2325.83710412641 -2325.53312781150 0.303976314905 -2326.42603259360 -0.892904782097 -2326.52803132902 -0.101998735423 -2326.61616701797 -0.088135688946 -2326.61856922421 -0.002402206246 -2326.61890044189 -0.000331217675 -2326.61898023718 -0.000079795286 -2326.61898783262 -0.000007595445 -2326.61894488133 0.000042951287 -2326.61894480498 0.000000076356 -2326.61894498445 -0.000000179476 -2326.61894512879 -0.000000144336 -2326.61894515338 -0.000000024587 -2326.61894515469 -0.000000001312 -2326.61894515483 -0.000000000141 -2326.61894515478 0.000000000055 -2326.61894515 17 2.322687177078e+03 -8.568823563708e+03 2.388735890698e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886745. IVT= 148796 IEndB= 148796 NGot= 4160749568 MDV= 3933297592 LenX= 3933297592 LenY= 3933254715 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.04161101e-04 3.42852896e+00 3.43695229e-03 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 17 17 16 16 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.023379335 0.027259462 0.000123326 -0.023357806 0.027240193 -0.000092011 -0.011842965 0.093698503 0.002840012 0.011890251 0.093681032 -0.002789630 -0.000010992 -0.028788844 -0.000020592 0.009320711 -0.096369894 0.161510601 0.010199215 -0.088406561 -0.166228111 -0.010335859 -0.088751838 0.166149652 -0.009196935 -0.096046833 -0.161645326 -0.045344075 0.043198901 0.000917975 0.045372865 0.043216560 -0.000818521 0.030579474 0.049351488 0.001196455 -0.030589720 0.049355305 -0.001054280 -0.018352187 -0.033082899 -0.000168025 0.018293831 -0.033054690 0.000124737 0.003550783 0.007831898 -0.007095820 0.003644806 0.007714000 0.007335838 -0.003564536 0.007811975 0.007119665 -0.003643896 0.007733648 -0.007323002 0.000621511 0.003740723 -0.004710904 0.000454290 0.003510656 0.004764368 -0.000623296 0.003714722 0.004678001 -0.000449907 0.003562026 -0.004803477 -0.000552106 -0.002068317 -0.004340991 -0.000368680 -0.001986843 0.004177162 0.000553450 -0.002077774 0.004358921 0.000372435 -0.001986599 -0.004206023 0.166228111 0.047334954 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2326.81438823277 -2326.81442645929 -0.000038226515 -2326.81442599154 0.000000467748 -2326.81442688571 -0.000000894174 -2326.81442698332 -0.000000097605 -2326.81442702340 -0.000000040077 -2326.81442703132 -0.000000007923 -2326.81442703195 -0.000000000633 -2326.81442703204 -0.000000000087 -2326.81442703207 -0.000000000030 -2326.81442703205 0.000000000017 -2326.81442703 11 2.319459775021e+03 -8.732636722217e+03 2.473831693244e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886745. IVT= 148796 IEndB= 148796 NGot= 4160749568 MDV= 3933297592 LenX= 3933297592 LenY= 3933254715 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= 21321 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 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 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-0.01631 0.30840 0.06390 -0.55040 -0.33057 -0.43863 -0.45244 -0.14199 -0.21822 0.18096 -0.08760 0.21802 0.07716 0.24356 0.11953 -0.15523 0.12568 0.09726 -0.03654 -0.15688 0.28372 -0.43472 0.15826 0.11917 0.06549 -0.67158 -0.21558 0.29626 -0.13741 0.05159 0.02462 0.03322 0.11628 -0.69194 0.27678 -0.49451 0.66010 -0.28487 0.24438 -0.74677 -0.69959 0.04551 -0.03660 -1.01120 0.21634 -1.01951 0.41342 0.53728 1.18955 1.30324 0.84915 0.96754 0.07974 -0.39227 0.41974 -0.39171 -0.20724 0.41598 0.02120 -0.21635 0.08810 0.04486 0.03688 -0.16699 0.13167 0.04458 -0.05226 -0.14140 -0.14572 0.00689 0.01855 0.05775 -0.06663 0.01424 0.04090 -0.04296 -0.03928 -0.02984 -0.09661 0.10217 0.03414 0.07426 0.08048 0.01213 0.03099 -0.00091 0.01300 -0.00313 0.00243 0.00793 -0.00713 -0.00633 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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 0.74385 1.22401 0.97422 1.01209 1.08737 0.92616 1.80271 1.79064 1.79362 0.22769 0.22876 0.22833 0.91889 0.76358 0.80397 0.96517 0.74846 0.78829 0.74385 1.22401 0.97422 1.01209 1.08736 0.92617 1.80271 1.79073 1.79353 0.22769 0.22875 0.22833 0.91895 0.76465 0.80284 0.96528 0.75018 0.78649 0.74109 1.22730 0.97833 1.00555 1.14376 0.60998 1.79593 1.79772 1.79687 0.20855 0.20997 0.20968 0.69339 0.69910 0.69179 0.29548 0.53011 0.44543 0.74109 1.22730 0.97833 1.00555 1.14374 0.60994 1.79593 1.79772 1.79687 0.20855 0.20997 0.20968 0.69339 0.69913 0.69184 0.29543 0.52999 0.44546 1.13230 0.85947 0.94695 0.86561 1.01992 1.15744 1.25950 0.15908 0.36654 0.39430 1.13289 0.85890 0.97973 1.02456 0.89217 1.19788 1.16217 0.32958 0.49841 0.46853 1.13281 0.85903 0.96729 1.02747 0.99310 1.18363 1.09685 0.39222 0.50557 0.45292 1.13281 0.85903 0.96726 1.02749 0.99264 1.18273 1.09830 0.39202 0.50504 0.45374 1.13289 0.85890 0.97974 1.02457 0.89247 1.19820 1.16154 0.32977 0.49856 0.46816 1.17455 0.81405 0.75480 0.73114 0.80462 0.85320 0.87194 0.10080 0.16511 0.13117 1.17455 0.81405 0.75478 0.73119 0.80506 0.85253 0.87233 0.10106 0.16498 0.13100 1.17442 0.81405 0.73346 0.74289 0.97975 0.79296 0.84501 0.22694 0.08287 0.13548 1.17442 0.81405 0.73344 0.74282 0.97967 0.79382 0.84427 0.22692 0.08283 0.13555 1.17440 0.81418 0.72997 0.77596 0.98478 0.77170 0.84548 0.24156 0.07042 0.12605 1.17440 0.81418 0.72997 0.77596 0.98486 0.77245 0.84465 0.24160 0.07050 0.12592 0.49720 0.18597 0.50528 0.20650 0.49713 0.18590 0.50529 0.20651 0.49546 0.17351 0.50371 0.21634 0.49548 0.17370 0.50372 0.21635 0.50542 0.19988 0.50591 0.19689 0.50541 0.19987 0.50592 0.19689 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 Cl Cl S S O O O O O C C C C C C H H H H H H H H H H H H -0.027812 -0.027838 0.919980 0.920112 -0.161102 -0.544826 -0.610902 -0.611057 -0.544798 -0.401372 -0.401531 -0.527826 -0.527788 -0.534499 -0.534501 0.316833 0.288213 0.316974 0.288199 0.331025 0.279949 0.330817 0.279935 0.294698 0.297204 0.294719 0.297192 0.00000 -1.20730368e-03 -7.45195670e-01 1.12878143e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0031 -1.8941 0.0029 1.8941 -131.8803 -126.0094 -129.2984 0.0319 14.6831 -0.0088 -2.8176 3.0533 -0.2357 0.0319 14.6831 -0.0088 -0.1457 -256.0186 0.0942 -0.1832 -64.5582 -0.0169 0.2179 -70.3935 0.1249 -42.9150 -4367.9124 -3297.2576 -782.0667 0.3500 27.5564 -0.1719 2.8527 -45.9253 2.3045 -1306.3002 -856.1560 -639.3381 0.9523 -60.9375 0.1530 0 -2326.814427 4.722E-9 1.883E-5 -2.0948086,2.2700465,-0.1752379,0.0236953,10.916506,-0.0065595 C01 [X(C6H12Cl2O5S2)] -0.0012073 -0.7451957 0.0011288 @ 0.000003174 -0.000003450 -0.000005251 -0.000003359 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AuxInfo=1/0/N:14,15,12,13,10,11,1,2,6,7,8,9,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:27ClClSSOO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s3s5;s4s5;s3;s4;s1s12;s2s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000094556 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C6H12Cl2O5S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0972 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,1,2,6,7,8,9,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:27ClClSSOO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s3s5;s4s5;s3;s4;s1s12;s2s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1614.inp" -scrdir="/scratch/" chk=000094556-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000094556 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 35 35 32 32 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 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 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| 0.000186 0.000049 0.103804 0.033113 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.007075e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1612.5308129013 206 456 206 77 77 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 27 27 27 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 0 287.0972 AuxInfo=1/0/N:14,15,12,13,10,11,1,2,6,7,8,9,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:27ClClSSOO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s3s5;s4s5;s3;s4;s1s12;s2s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.595553 0.000000 4.539742 6.443531 0.000000 6.443111 4.539685 3.979292 0.000000 7.004461 7.004445 2.930523 2.929801 0.000000 5.106414 7.840519 1.631962 5.547945 3.912632 0.000000 4.998929 5.147473 1.653549 3.410670 3.209898 2.843011 0.000000 5.145439 4.997565 3.409072 1.653506 3.209137 4.998161 3.404230 0.000000 7.839521 5.107254 5.547640 1.631948 3.911166 7.078647 4.999889 2.843133 0.000000 5.888977 7.155290 2.039582 3.374530 1.422774 3.015603 2.992405 2.918987 4.600253 0.000000 7.154328 5.888540 3.373854 2.039329 1.422676 4.600450 2.918483 2.991636 3.015951 2.521167 0.000000 2.751626 6.244583 1.962220 4.424737 4.308816 2.920087 2.891027 3.212484 5.940430 3.151484 4.666673 0.000000 6.245213 2.751692 4.425620 1.962152 4.308850 5.941917 3.214971 2.890160 2.920540 4.667905 3.151042 4.772036 0.000000 1.889522 6.117063 2.815846 5.405750 5.530059 3.367640 3.271900 4.354419 6.965786 4.491849 5.692170 1.518193 5.225606 0.000000 6.117924 1.889520 5.406695 2.815774 5.529899 6.967086 4.357242 3.271367 3.367738 5.693498 4.491435 5.225701 1.518209 5.542048 0.000000 5.471049 6.902294 2.512887 3.082186 2.108258 3.699524 3.423718 2.193547 4.226791 1.100502 2.930159 2.890788 4.535901 4.364481 5.310880 0.000000 6.369901 8.215918 2.516743 4.444211 2.044668 2.878833 3.745455 3.953793 5.576822 1.098642 3.371844 3.668416 5.741253 4.969318 6.787030 1.875850 0.000000 6.899359 5.470581 3.079450 2.512463 2.108160 4.225484 2.190665 3.421064 3.700708 2.928661 1.100516 4.532563 2.890481 5.307471 4.363978 3.477833 3.745287 0.000000 8.215179 6.368776 4.443493 2.516834 2.044606 5.576872 3.952570 3.745934 2.880062 3.372282 1.098617 5.740342 3.667127 6.785702 4.968412 3.747490 4.087279 1.876000 0.000000 3.025459 5.553981 2.458608 3.636319 4.138328 3.777082 3.002050 2.273372 5.067316 3.147335 4.305084 1.102082 4.066622 2.214952 4.355601 2.600092 3.899793 4.307543 5.325733 0.000000 3.022378 7.286554 2.479112 5.113725 4.602777 3.021571 3.780271 3.770616 6.536951 3.258921 5.238398 1.101370 5.731643 2.200798 6.171077 2.936826 3.495085 5.246072 6.271166 1.835766 0.000000 5.554526 3.024903 3.637472 2.458522 4.139003 5.069165 2.276072 3.000519 3.777451 4.306599 3.146949 4.066771 1.102093 4.355538 2.214828 4.310927 5.326815 2.599154 3.898485 3.555781 5.091951 0.000000 7.287136 3.022761 5.114510 2.479421 4.602906 6.538576 3.772514 3.779821 3.022953 5.239524 3.258791 5.731591 1.101367 6.170917 2.200829 5.249336 6.271749 2.937646 3.493668 5.091742 6.681713 1.835701 0.000000 2.436489 5.217019 3.024664 5.128273 5.600624 3.761685 2.880501 4.335551 6.689646 4.791915 5.493819 2.189893 4.574337 1.099097 4.877640 4.728469 5.416566 4.961898 6.562456 2.552029 3.122917 3.639290 5.470039 0.000000 2.434654 7.020147 3.053788 6.251443 5.951377 3.031049 3.691616 5.263953 7.846912 4.867188 6.248559 2.194769 6.091739 1.099060 6.534744 4.917244 5.138486 5.795216 7.345631 3.136736 2.533552 5.144138 6.964805 1.814090 0.000000 5.218154 2.436524 5.129205 3.023937 5.600100 6.690726 4.338637 2.879281 3.760544 5.494916 4.791081 4.574502 2.189864 4.877906 1.099104 4.964823 6.563831 4.727191 5.415503 3.639408 5.470205 2.552090 3.122902 4.325330 5.931989 0.000000 7.021283 2.434669 6.252579 3.054261 5.951280 7.848331 5.266820 3.692348 3.031672 6.250183 4.867162 6.092132 2.194766 6.534962 1.099055 5.799037 7.347335 4.917355 5.138064 5.144531 6.965322 3.136650 2.533428 5.931849 7.548158 1.814081 0.000000 C6H12Cl2O5S2 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 0 287.0972 AuxInfo=1/0/N:14,15,12,13,10,11,1,2,6,7,8,9,5,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(14,15)/CRV:9.1,10.1,11.1,12.1/rA:27ClClSSOO1O1O1O1CCCCCCHHHHHHHHHHHH/rB:;;;;s3;s3;s4;s4;s3s5;s4s5;s3;s4;s1s12;s2s13;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3443442 0.2594722 0.1757049 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= 8515 NPrTT= 40250 LenC2= 7231 LenP2D= 21646. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.33D-03 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 193 193 193 193 193 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -2325.97736795225 -2324.62350324777 1.353864704480 -2325.48761952454 -0.864116276771 -2322.98905981994 2.498559704599 -2326.67847723175 -3.689417411808 -2326.70820742747 -0.029730195724 -2326.79971114357 -0.091503716096 -2326.80936851665 -0.009657373083 -2326.81426999003 -0.004901473375 -2326.81438211385 -0.000112123818 -2326.81440045616 -0.000018342309 -2326.81441783298 -0.000017376820 -2326.81448485919 -0.000067026213 -2326.81448535348 -0.000000494294 -2326.81448487870 0.000000474785 -2326.81448552252 -0.000000643822 -2326.81448556278 -0.000000040258 -2326.81448556858 -0.000000005801 -2326.81448556898 -0.000000000399 -2326.81448556902 -0.000000000046 -2326.81448556908 -0.000000000053 -2326.81448556905 0.000000000030 -2326.81448557 22 2.319459469379e+03 -8.732636218548e+03 2.473831450699e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886669. IVT= 148720 IEndB= 148720 NGot= 402653184 MDV= 175201284 LenX= 175201284 LenY= 175158407 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= 21321 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231746164. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.18D-14 1.19D-09 XBig12= 4.28D+02 1.08D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.18D-14 1.19D-09 XBig12= 4.16D+02 4.52D+00. 81 vectors produced by pass 2 Test12= 1.18D-14 1.19D-09 XBig12= 1.72D+00 2.52D-01. 81 vectors produced by pass 3 Test12= 1.18D-14 1.19D-09 XBig12= 9.37D-04 2.91D-03. 68 vectors produced by pass 4 Test12= 1.18D-14 1.19D-09 XBig12= 2.08D-07 4.03D-05. 10 vectors produced by pass 5 Test12= 1.18D-14 1.19D-09 XBig12= 2.09D-11 4.27D-07. 3 vectors produced by pass 6 Test12= 1.18D-14 1.19D-09 XBig12= 3.35D-15 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 405 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.532 -0.009 186.084 0.251 0.011 122.586 379.708 -0.076 372.006 -3.175 0.072 288.117 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1454.400S 2017-06-21T06:54:03.000+02:00 -100.71176 -100.71176 -88.30131 -88.30129 -18.86864 -18.78424 -18.78422 -18.78325 -18.78321 -10.03292 -10.03288 -9.98720 -9.98720 -9.97698 -9.97697 -9.19018 -9.19018 -7.89420 -7.89418 -7.01636 -7.01636 -7.00230 -7.00230 -7.00178 -7.00178 -5.91427 -5.91426 -5.91209 -5.91207 -5.91096 -5.91094 -1.04331 -0.98014 -0.98001 -0.89426 -0.89229 -0.80443 -0.80392 -0.76049 -0.73429 -0.72720 -0.67835 -0.64526 -0.60686 -0.58170 -0.57925 -0.51535 -0.50430 -0.50189 -0.47590 -0.47483 -0.46738 -0.45111 -0.43836 -0.43393 -0.41467 -0.41407 -0.40793 -0.40362 -0.38445 -0.37926 -0.37806 -0.37173 -0.36114 -0.33705 -0.28299 -0.28189 -0.27468 -0.27430 -0.26982 -0.26441 -0.26167 -0.26069 -0.26018 -0.25481 -0.24947 -0.23844 -0.11829 -0.11250 -0.08467 -0.07464 -0.06026 -0.05887 -0.03997 -0.02557 -0.01278 -0.01091 0.02114 0.06052 0.06598 0.07780 0.09102 0.09585 0.10155 0.12025 0.13045 0.13133 0.13419 0.16145 0.17047 0.17054 0.19669 0.19928 0.20071 0.20853 0.22641 0.23429 0.23705 0.24876 0.25565 0.25899 0.26986 0.27291 0.28052 0.29424 0.31092 0.31986 0.32639 0.34678 0.38520 0.39768 0.44175 0.48767 0.49925 0.51406 0.53711 0.55655 0.57069 0.61761 0.62249 0.63900 0.64117 0.66540 0.66950 0.67521 0.68879 0.69134 0.70076 0.70343 0.71918 0.72863 0.75921 0.77964 0.78077 0.78575 0.79101 0.81798 0.83469 0.84680 0.85393 0.86912 0.89462 0.89686 0.92641 0.93089 0.96725 0.97833 1.00364 1.01080 1.02852 1.05568 1.06764 1.09948 1.10462 1.12632 1.14385 1.20617 1.20639 1.22334 1.24437 1.33743 1.42248 1.47746 1.51138 1.61040 5.06366 5.07274 5.08935 5.09869 5.14139 5.15630 5.87991 5.88051 5.88308 5.88358 5.89887 5.89968 7.27316 7.27409 8.63980 8.64082 22.38577 22.44694 22.44943 22.48029 22.57039 22.57420 41.38281 41.39295 41.41538 41.41633 41.42210 191.50194 191.50411 217.50875 217.50969 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 Cl Cl S S O O O O O C C C C C C H H H H H H H H H H H H -0.027828 -0.027855 0.919787 0.919923 -0.161094 -0.544804 -0.610816 -0.610973 -0.544777 -0.401393 -0.401545 -0.527728 -0.527680 -0.534468 -0.534470 0.316866 0.288224 0.317004 0.288209 0.330993 0.279939 0.330782 0.279922 0.294691 0.297197 0.294711 0.297184 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 Cl Cl S S O O O O O C C C C C C -0.027828 -0.027855 0.919787 0.919923 -0.161094 -0.544804 -0.610816 -0.610973 -0.544777 0.203696 0.203668 0.083204 0.083024 0.057419 0.057425 0.00000 9.23768886e-04 -7.45117371e-01 4.60848634e-04 1.78532395e+02 -8.83875560e-03 1.86083798e+02 2.51315871e-01 1.05100377e-02 1.22585879e+02 -11.0774 -9.3838 -5.6826 -0.0020 -0.0015 -0.0009 12.7327 26.9926 36.9442 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 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 12.4366 26.9493 36.9224 61.4525 64.2822 74.2653 75.4139 80.5934 81.6249 131.7202 145.6082 151.2652 169.7797 203.3312 207.9403 220.1370 230.2526 234.9367 252.3186 257.8027 263.6973 323.8193 350.9861 403.4689 470.1205 489.0394 516.9513 548.5231 570.4439 683.8911 684.3454 776.0539 782.7104 800.3385 803.9694 848.5644 857.0689 872.6188 901.5278 921.9456 983.2558 995.0466 1055.0779 1062.3071 1073.2652 1105.6432 1109.3983 1199.9735 1214.9714 1223.8056 1228.4617 1265.5106 1266.2670 1275.8874 1283.4156 1294.1732 1302.5240 1396.8209 1402.0560 1428.1700 1432.4408 1468.4085 1470.4770 3041.9518 3042.1361 3044.6757 3046.2297 3074.9714 3075.0052 3138.4477 3138.5165 3164.2971 3164.3512 3169.9945 3170.5675 16.9892 12.5375 11.2942 2.8999 5.3012 7.5246 4.0932 2.8903 6.0552 6.8343 7.1284 7.9752 9.5990 9.0812 8.1615 4.0773 3.5278 4.0648 5.2254 3.7641 3.6718 11.1722 7.2909 8.5142 9.1283 10.5928 5.3695 6.6419 6.9568 6.6686 6.6892 9.2104 8.5200 1.2046 1.2524 1.8071 2.8071 4.3816 2.6414 1.6820 1.6658 1.7939 3.9653 4.4638 4.3198 1.0657 1.0826 1.1095 1.1597 1.1587 1.1952 1.1683 1.2049 1.1293 1.2349 1.1665 1.2049 1.0979 1.0963 1.1060 1.1036 1.0942 1.0944 1.0544 1.0552 1.0544 1.0533 1.0558 1.0558 1.1120 1.1120 1.1123 1.1123 1.1163 1.1175 0.0015 0.0054 0.0091 0.0065 0.0129 0.0245 0.0137 0.0111 0.0238 0.0699 0.0890 0.1075 0.1630 0.2212 0.2079 0.1164 0.1102 0.1322 0.1960 0.1474 0.1504 0.6902 0.5292 0.8166 1.1887 1.4926 0.8454 1.1774 1.3338 1.8376 1.8458 3.2682 3.0753 0.4546 0.4770 0.7667 1.2149 1.9658 1.2649 0.8423 0.9489 1.0465 2.6007 2.9679 2.9318 0.7676 0.7851 0.9413 1.0086 1.0225 1.0627 1.1024 1.1383 1.0831 1.1985 1.1511 1.2044 1.2622 1.2698 1.3291 1.3342 1.3900 1.3942 5.7486 5.7538 5.7587 5.7589 5.8820 5.8822 6.4534 6.4537 6.5620 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