Gaussian 09 GINC-KIMIK2131 CBGUSER 000050959 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.2147999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7;s4;s5;s8s10;s9s11;s8;s9;s6;s7;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30904.inp" -scrdir="/scratch/" chk=000050959.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 000050959 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R27 R28 R29 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 4 5 3 4 6 5 7 10 11 8 16 9 17 12 14 13 15 12 18 13 19 20 21 22 23 24 25 26 27 1.7152 1.7153 1.4514 1.3957 1.4196 1.3956 1.4196 1.4096 1.4096 1.3973 1.0879 1.3973 1.0879 1.3861 1.4918 1.3862 1.4915 1.3954 1.0866 1.3953 1.0865 1.0873 1.0872 1.0945 1.0955 1.0954 1.0954 1.0946 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 8 3 3 9 6 6 12 7 7 13 4 4 12 5 5 13 8 8 10 9 9 11 8 8 8 22 22 23 9 9 9 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 4 6 6 5 7 7 2 10 10 3 11 11 8 16 16 9 17 17 12 14 14 13 15 15 12 18 18 13 19 19 10 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 93.2363 111.915 130.3745 117.7105 111.9203 130.3715 117.7082 111.4668 126.8031 121.7301 111.4616 126.803 121.7355 120.7754 119.4682 119.7563 120.777 119.4762 119.7467 120.2268 119.751 120.0221 120.2245 119.7547 120.0208 119.0556 120.9007 120.0436 119.0582 120.9026 120.0391 120.5016 120.6219 118.8765 120.4966 120.6252 118.8782 110.0707 111.0302 111.3058 108.7745 108.5943 106.9626 111.0203 110.0689 111.3305 108.773 106.9557 108.5891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 16 16 3 3 17 17 6 6 14 14 6 6 6 12 12 12 7 7 15 15 7 7 7 13 13 13 4 4 18 18 5 5 19 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 13 2 10 3 11 5 7 5 7 1 10 1 10 8 16 8 16 1 11 1 11 9 17 9 17 12 18 12 18 13 19 13 19 12 14 12 14 13 15 13 15 10 20 10 20 22 23 24 22 23 24 11 21 11 21 25 26 27 25 26 27 8 20 8 20 9 21 9 21 0.0264 -179.9711 -0.0168 179.975 0.0165 -179.9717 -179.9867 0.0251 -0.0287 179.9688 179.974 -0.0284 -179.9778 -0.1091 0.0189 179.8876 0.0032 -179.989 179.9931 0.0008 179.9772 0.0791 -0.0104 -179.9085 -179.9791 0.0372 0.0237 -179.96 -179.9773 -0.0207 0.0137 179.9703 -0.0048 179.9769 -179.8731 0.1086 0.0054 179.9242 179.9032 -0.178 -0.0005 179.8722 -179.9822 -0.1095 -86.4405 34.0622 153.1034 93.5413 -145.956 -26.9148 0.0096 -179.889 -179.909 0.1924 -34.3513 86.1419 -153.3936 145.5677 -93.9391 26.5254 -0.0086 -179.8835 179.9752 0.1003 -0.019 179.8814 -179.9759 -0.0756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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= 7021 NPrTT= 35330 LenC2= 6415 LenP2D= 21415. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.89D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00875 0.01633 0.01642 0.01707 0.01749 0.01822 0.01901 0.01909 0.01971 0.01984 0.02029 0.02035 0.02053 0.02066 0.02142 0.02185 0.02208 0.02218 0.02326 0.07053 0.07190 0.07254 0.07275 0.14434 0.15849 0.15992 0.16000 0.16000 0.16000 0.16000 0.16001 0.16007 0.16049 0.16184 0.16563 0.17679 0.21515 0.22445 0.23128 0.23497 0.23968 0.24616 0.25000 0.25001 0.25975 0.28228 0.32887 0.33266 0.33664 0.34138 0.34190 0.34196 0.34227 0.34294 0.34576 0.35054 0.35132 0.35159 0.35220 0.35239 0.35477 0.37783 0.39850 0.40231 0.40473 0.41270 0.42296 0.43463 0.45233 0.45806 0.46366 0.47205 0.47382 0.52814 RFO step: Lambda=-1.18798226D-07. 1 2 3 0.00217172 0.00000561 0.00000000 0.00000539 0.00000019 0.00000019 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 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 D61 D62 D63 D64 D65 D66 D67 D68 3.44620 3.44619 2.76658 2.69577 2.68129 2.69577 2.68128 2.66141 2.66141 2.66746 2.07226 2.66746 2.07227 2.69597 2.87113 2.69597 2.87113 2.66458 2.06856 2.66458 2.06856 2.07279 2.07279 2.09094 2.08513 2.09078 2.08513 2.09102 2.09070 1.56042 1.96721 2.24505 2.07092 1.96721 2.24505 2.07092 1.96497 2.19553 2.12269 1.96497 2.19553 2.12269 2.11029 2.08738 2.08551 2.11029 2.08738 2.08551 2.07299 2.11527 2.09492 2.07299 2.11527 2.09492 2.06671 2.11429 2.10219 2.06671 2.11429 2.10219 2.12277 2.07959 2.08083 2.12277 2.07958 2.08083 1.94264 1.94694 1.94352 1.87921 1.86823 1.87970 1.94696 1.94252 1.94360 1.87907 1.87986 1.86822 0.00023 -3.14146 -0.00022 3.14159 0.00002 3.14159 3.14146 -0.00015 -0.00019 3.14150 3.14154 0.00004 -3.14124 0.00037 0.00020 -3.14138 0.00016 3.14155 -3.14142 -0.00003 3.14127 -0.00032 -0.00034 3.14126 -3.14158 -0.00024 -0.00009 3.14124 3.14147 0.00030 0.00011 -3.14106 -0.00038 3.13961 3.14120 -0.00199 0.00061 -3.13876 -3.14099 0.00283 0.00033 -3.14107 -3.13968 0.00211 -2.09227 0.00713 2.10776 1.04770 -3.13609 -1.03546 -0.00053 3.14083 3.13887 -0.00296 -0.01785 2.08130 -2.11875 3.12599 -1.05804 1.02509 -0.00009 3.14131 -3.14143 -0.00003 0.00017 -3.14119 3.14135 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00004 0.00003 -0.00002 0.00004 -0.00004 -0.00002 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00001 -0.00004 0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00002 -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 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00021 0.00021 -0.00002 -0.00011 -0.00009 -0.00011 -0.00009 -0.00004 -0.00004 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00009 -0.00001 -0.00009 0.00003 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00007 0.00004 -0.00003 0.00004 -0.00007 -0.00003 0.00000 0.00008 -0.00007 -0.00001 0.00008 -0.00007 -0.00001 -0.00008 0.00005 0.00003 -0.00008 0.00005 0.00003 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00012 0.00013 -0.00001 -0.00012 0.00013 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00008 0.00004 0.00012 -0.00014 0.00000 0.00003 -0.00005 0.00003 -0.00015 0.00013 -0.00016 -0.00015 0.00017 0.00016 0.00002 0.00000 0.00004 0.00002 0.00011 0.00011 0.00009 0.00009 -0.00031 0.00007 -0.00029 0.00008 -0.00014 -0.00013 -0.00012 -0.00012 0.00034 -0.00005 0.00032 -0.00008 0.00006 0.00005 0.00006 0.00005 -0.00004 -0.00004 -0.00005 -0.00005 0.00034 0.00090 -0.00004 0.00052 -0.00034 -0.00089 0.00005 -0.00050 -0.00018 -0.00016 -0.00074 -0.00071 -0.00416 -0.00407 -0.00428 -0.00359 -0.00350 -0.00372 0.00017 0.00018 0.00071 0.00072 0.00410 0.00416 0.00432 0.00354 0.00361 0.00377 -0.00001 -0.00003 0.00000 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00009 -0.00009 -0.00002 -0.00001 0.00006 0.00000 0.00007 0.00005 0.00005 -0.00006 0.00001 -0.00006 0.00001 0.00012 0.00001 0.00012 0.00001 -0.00006 0.00001 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 0.00003 0.00001 -0.00005 0.00003 0.00001 -0.00005 0.00001 -0.00005 0.00005 0.00001 -0.00005 0.00004 -0.00003 0.00013 -0.00010 -0.00003 0.00012 -0.00009 0.00003 -0.00007 0.00005 0.00003 -0.00007 0.00004 0.00001 -0.00007 0.00006 0.00001 -0.00007 0.00005 0.00016 0.00006 -0.00016 0.00004 0.00001 -0.00012 0.00005 0.00016 -0.00015 0.00004 -0.00012 0.00002 0.00019 0.00020 -0.00020 -0.00020 -0.00002 -0.00001 0.00000 0.00001 -0.00014 -0.00015 -0.00016 -0.00017 0.00025 -0.00025 0.00027 -0.00023 0.00017 0.00016 0.00016 0.00016 -0.00029 0.00023 -0.00028 0.00023 -0.00007 0.00019 -0.00006 0.00021 0.00007 -0.00019 0.00008 -0.00019 -0.00015 0.00018 0.00035 0.00068 0.00016 -0.00017 -0.00035 -0.00069 -0.00009 -0.00018 -0.00041 -0.00050 -0.00141 -0.00120 -0.00143 -0.00108 -0.00087 -0.00109 0.00008 0.00015 0.00041 0.00048 0.00136 0.00156 0.00159 0.00102 0.00122 0.00125 0.00019 0.00028 -0.00008 0.00002 -0.00020 -0.00027 0.00006 -0.00001 0.00013 0.00013 -0.00004 -0.00011 -0.00003 -0.00011 -0.00003 0.00002 0.00001 -0.00010 0.00001 -0.00010 0.00001 0.00011 -0.00008 0.00011 -0.00007 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00002 -0.00010 0.00005 -0.00001 0.00006 -0.00010 -0.00001 -0.00001 0.00005 -0.00008 0.00002 0.00006 -0.00008 0.00002 -0.00005 0.00006 -0.00001 -0.00005 0.00006 -0.00001 0.00004 -0.00007 0.00003 0.00004 -0.00007 0.00003 -0.00004 0.00001 0.00004 -0.00004 0.00000 0.00005 0.00001 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00002 -0.00009 0.00011 -0.00002 -0.00008 0.00011 0.00019 0.00008 -0.00024 0.00009 0.00014 -0.00026 0.00006 0.00019 -0.00020 0.00008 -0.00027 0.00015 0.00004 0.00005 -0.00003 -0.00004 0.00000 -0.00001 0.00004 0.00003 -0.00003 -0.00004 -0.00006 -0.00007 -0.00006 -0.00018 -0.00002 -0.00014 0.00002 0.00003 0.00004 0.00004 0.00006 0.00017 0.00004 0.00016 -0.00001 0.00024 0.00000 0.00025 0.00003 -0.00023 0.00002 -0.00024 0.00019 0.00108 0.00031 0.00120 -0.00018 -0.00107 -0.00030 -0.00118 -0.00027 -0.00034 -0.00115 -0.00122 -0.00557 -0.00527 -0.00571 -0.00467 -0.00437 -0.00481 0.00025 0.00033 0.00112 0.00120 0.00546 0.00573 0.00591 0.00457 0.00483 0.00501 0.00018 0.00025 -0.00008 -0.00001 -0.00017 -0.00025 0.00009 0.00001 3.44632 3.44632 2.76654 2.69565 2.68126 2.69566 2.68126 2.66143 2.66143 2.66735 2.07228 2.66736 2.07228 2.69608 2.87106 2.69608 2.87106 2.66455 2.06856 2.66455 2.06856 2.07277 2.07277 2.09084 2.08518 2.09077 2.08519 2.09092 2.09069 1.56041 1.96727 2.24498 2.07094 1.96727 2.24498 2.07094 1.96492 2.19559 2.12267 1.96492 2.19559 2.12267 2.11034 2.08731 2.08554 2.11033 2.08731 2.08554 2.07295 2.11528 2.09496 2.07295 2.11527 2.09497 2.06672 2.11424 2.10223 2.06672 2.11424 2.10223 2.12275 2.07950 2.08093 2.12275 2.07950 2.08094 1.94283 1.94701 1.94328 1.87930 1.86836 1.87944 1.94701 1.94271 1.94340 1.87915 1.87959 1.86837 0.00026 -3.14142 -0.00025 3.14155 0.00002 3.14158 3.14150 -0.00012 -0.00022 3.14146 3.14148 -0.00003 -3.14130 0.00018 0.00018 -3.14152 0.00018 3.14158 -3.14138 0.00001 3.14132 -0.00015 -0.00030 3.14141 -3.14159 0.00000 -0.00009 3.14150 3.14150 0.00007 0.00014 -3.14130 -0.00019 3.14069 3.14151 -0.00080 0.00043 -3.13982 -3.14129 0.00165 0.00006 -3.14141 -3.14083 0.00089 -2.09783 0.00186 2.10205 1.04303 -3.14046 -1.04027 -0.00027 3.14116 3.13999 -0.00176 -0.01239 2.08703 -2.11285 3.13056 -1.05321 1.03010 0.00008 3.14155 -3.14151 -0.00004 0.00000 -3.14144 3.14143 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000017 0.008724 0.002172 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.627090e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 15 4 5 3 4 6 5 7 10 11 8 16 9 17 12 14 13 15 12 18 13 19 20 21 22 23 24 25 26 27 1.8236 1.8236 1.464 1.4265 1.4189 1.4265 1.4189 1.4084 1.4084 1.4116 1.0966 1.4116 1.0966 1.4266 1.5193 1.4266 1.5193 1.41 1.0946 1.41 1.0946 1.0969 1.0969 1.1065 1.1034 1.1064 1.1034 1.1065 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 4 2 2 5 1 1 2 1 1 3 2 2 8 3 3 9 6 6 12 7 7 13 4 4 12 5 5 13 8 8 10 9 9 11 8 8 8 22 22 23 9 9 9 25 25 26 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 5 4 6 6 5 7 7 2 10 10 3 11 11 8 16 16 9 17 17 12 14 14 13 15 15 12 18 18 13 19 19 10 20 20 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 89.4057 112.7128 128.6321 118.655 112.7127 128.6321 118.6552 112.5843 125.7946 121.6211 112.5844 125.7945 121.6211 120.911 119.5981 119.491 120.9108 119.5983 119.4908 118.7734 121.1962 120.0303 118.7735 121.1961 120.0303 118.4136 121.1398 120.4465 118.4136 121.1398 120.4466 121.6258 119.1517 119.2225 121.6258 119.1513 119.2229 111.3049 111.5512 111.3557 107.6709 107.0415 107.6989 111.5524 111.2984 111.3601 107.6628 107.7082 107.0413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D63 D64 D65 D66 D67 5 5 4 4 4 4 6 6 3 3 6 6 3 3 4 4 2 2 7 7 2 2 5 5 1 1 2 2 1 1 3 3 2 2 16 16 3 3 17 17 6 6 14 14 6 6 6 12 12 12 7 7 15 15 7 7 7 13 13 13 4 4 18 18 5 5 19 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 4 4 5 5 3 3 3 3 4 4 4 4 6 6 6 6 5 5 5 5 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 12 12 12 12 13 13 13 2 10 3 11 5 7 5 7 1 10 1 10 8 16 8 16 1 11 1 11 9 17 9 17 12 18 12 18 13 19 13 19 12 14 12 14 13 15 13 15 10 20 10 20 22 23 24 22 23 24 11 21 11 21 25 26 27 25 26 27 8 20 8 20 9 21 9 0.0131 -179.9926 -0.0126 179.9997 0.0009 180.0 179.9924 -0.0085 -0.0106 179.9948 179.997 0.0023 -179.9795 0.021 0.0115 -179.988 0.0092 179.9975 -179.99 -0.0017 179.9814 -0.0183 -0.0196 179.9807 -179.9992 -0.0138 -0.0053 179.9801 179.9933 0.0171 0.0065 -179.9696 -0.0218 179.8862 179.9777 -0.1143 0.035 -179.8376 -179.9653 0.1621 0.0189 -179.9701 -179.8903 0.1207 -119.878 0.4087 120.7658 60.0289 -179.6844 -59.3273 -0.0301 179.9564 179.844 -0.1695 -1.0228 119.2499 -121.3956 179.1062 -60.6211 58.7334 -0.0054 179.9836 -179.9909 -0.0019 0.0096 -179.9769 179.9859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.2147999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7;s4;s5;s8s10;s9s11;s8;s9;s6;s7;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.577184 0.000000 2.577184 1.451400 0.000000 1.715206 1.395652 2.359338 0.000000 1.715347 2.359366 1.395596 2.493300 0.000000 3.916730 1.419615 2.606009 2.409515 3.742992 0.000000 3.916688 2.605918 1.419550 3.742901 2.409384 3.290500 0.000000 4.491128 2.448987 3.843528 2.783762 4.777410 1.397264 4.674011 0.000000 4.491202 3.843550 2.449022 4.777410 2.783699 4.674106 1.397346 6.046000 0.000000 2.797473 2.450357 3.695250 1.409633 3.889736 2.797730 5.017155 2.414876 6.140177 0.000000 2.797601 3.695299 2.450372 3.889724 1.409633 5.017274 2.797707 6.140192 2.414860 5.271300 0.000000 4.052976 2.821507 4.260693 2.417592 4.832627 2.413186 5.378755 1.386061 6.661836 1.395391 6.242248 0.000000 4.053063 4.260792 2.821605 4.832644 2.417557 5.378947 2.413341 6.661915 1.386190 6.242265 1.395313 7.022700 0.000000 5.981454 3.811398 5.103692 4.275566 6.170200 2.499324 5.689079 1.491818 7.086412 3.780142 7.492117 2.493154 7.871551 0.000000 5.981247 5.103469 3.811175 6.169947 4.275221 5.688964 2.499194 7.086214 1.491537 7.491853 3.779849 7.871234 2.493001 7.937600 0.000000 4.748784 2.172204 2.899342 3.397684 4.228333 1.087937 3.089301 2.155198 4.472840 3.885626 5.337716 3.395848 5.419941 2.700378 5.240070 0.000000 4.748784 2.899343 2.172204 4.228354 3.397583 3.089396 1.087902 4.472869 2.155139 5.337711 3.885568 5.419853 3.395914 5.240268 2.700183 2.540800 0.000000 3.027455 3.433741 4.536066 2.177341 4.453455 3.884266 5.916467 3.397402 6.938260 1.086551 5.752261 2.155428 6.866948 4.647550 8.345269 4.972142 6.332587 0.000000 3.027549 4.536037 3.433659 4.453370 2.177283 5.916503 3.884150 6.938201 3.397302 5.752208 1.086458 6.866887 2.155233 8.345466 4.647195 6.332508 4.971991 6.053100 0.000000 4.936062 3.908722 5.345936 3.399668 5.865745 3.402855 6.460177 2.153764 7.748919 2.143533 7.273399 1.087302 8.095700 2.709794 8.948890 4.298378 6.462233 2.464493 7.845087 0.000000 4.936062 5.345936 3.908722 5.865657 3.399551 6.460274 3.402941 7.748900 2.153832 7.273312 2.143401 8.095600 1.087203 8.949110 2.709742 6.462233 4.298378 7.845038 2.464276 9.164200 0.000000 6.437016 4.274735 5.508290 4.763107 6.589265 2.988514 6.024060 2.131690 7.403610 4.281394 7.884220 3.034431 8.221934 1.094490 8.197413 3.072229 5.528436 5.114930 8.746046 3.170363 9.287060 0.000000 6.425357 4.057498 5.177543 4.776808 6.370702 2.666385 5.528124 2.144413 6.905538 4.512049 7.610789 3.341802 7.824108 1.095473 7.600383 2.476859 4.923696 5.449060 8.533914 3.672004 8.876560 1.780376 0.000000 6.492893 4.566270 5.928557 4.786551 6.889886 3.375527 6.618704 2.147781 8.010558 4.016790 8.249753 2.640290 8.726312 1.095410 8.909887 3.702469 6.223884 4.706583 9.042977 2.439439 9.809281 1.778317 1.760730 0.000000 6.424585 5.178164 4.057675 6.370802 4.775833 5.529585 2.667371 6.906917 2.144025 7.611120 4.510300 7.824894 3.340175 7.602567 1.095448 4.925688 2.479250 8.534058 5.446810 8.877505 3.669828 7.903827 7.128403 8.563047 0.000000 6.437502 5.506257 4.273494 6.588064 4.763631 6.020933 2.986245 7.400384 2.131491 7.882563 4.283696 8.219332 3.037130 8.193343 1.094583 5.524339 3.067930 8.744914 5.118061 9.284426 3.174722 8.310601 7.896309 9.219074 1.780416 0.000000 6.492792 5.929356 4.566787 6.890357 4.786231 6.619991 3.376486 8.011788 2.147841 8.250386 4.015713 8.727202 2.639081 8.911668 1.095411 6.225329 3.703882 9.043512 4.705012 9.810320 2.437269 9.224276 8.563504 9.852101 1.760634 1.778337 0.000000 1.0410148 0.3739503 0.2760877 -9.90796 -9.90794 -9.90753 -9.90752 -9.90148 -9.90146 -9.90001 -9.90000 -9.88584 -9.88583 -7.70814 -5.73012 -5.72462 -5.71838 -0.84274 -0.78474 -0.76301 -0.70720 -0.70606 -0.67877 -0.66282 -0.62223 -0.60378 -0.57927 -0.53670 -0.52848 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1.410033 6.303784 0.000000 4.158337 4.281015 2.827347 4.895919 2.421058 5.366964 2.442639 6.679703 1.426645 6.303784 1.410035 7.058145 0.000000 6.162886 3.860697 5.150949 4.347521 6.267160 2.553938 5.676314 1.519339 7.086921 3.859285 7.574378 2.552107 7.910096 0.000000 6.162880 5.150943 3.860691 6.267155 4.347518 5.676311 2.553935 7.086918 1.519337 7.574373 3.859284 7.910092 2.552105 7.942078 0.000000 4.891189 2.180074 2.880788 3.443431 4.251097 1.096595 3.006686 2.172336 4.396932 3.942306 5.338251 3.438268 5.377581 2.760033 5.182235 0.000000 4.891191 2.880790 2.180075 4.251098 3.443434 3.006689 1.096596 4.396934 2.172335 5.338252 3.942308 5.377583 3.438268 5.182240 2.760029 2.422265 0.000000 3.089017 3.469993 4.591685 2.185441 4.541270 3.940322 5.959177 3.466744 7.020208 1.094635 5.850921 2.179605 6.953166 4.731199 8.452207 5.036915 6.350753 0.000000 3.089014 4.591684 3.469993 4.541270 2.185441 5.959179 3.940324 7.020209 3.466745 5.850922 1.094635 6.953166 2.179607 8.452212 4.731198 6.350752 5.036917 6.176671 0.000000 5.047749 3.924210 5.377012 3.415268 5.945144 3.433757 6.454140 2.182429 7.774918 2.168284 7.353017 1.096872 8.145542 2.744699 8.991038 4.340963 6.418839 2.500255 7.953741 0.000000 5.047751 5.377009 3.924207 5.945144 3.415270 6.454139 3.433754 7.774917 2.182423 7.353018 2.168289 8.145542 1.096871 8.991040 2.744691 6.418834 4.340958 7.953743 2.500263 9.230007 0.000000 6.654226 4.506451 5.817502 4.853449 6.875750 3.285799 6.380558 2.180433 7.780313 4.210775 8.196231 2.874208 8.574166 1.106479 8.640015 3.527813 5.902587 4.965716 9.042357 2.804061 9.653908 0.000000 6.627876 4.078388 5.164122 4.873911 6.429679 2.661985 5.409686 2.181174 6.790534 4.656208 7.638066 3.475092 7.775318 1.103404 7.460269 2.404905 4.731461 5.618405 8.596733 3.817626 8.822715 1.784096 0.000000 6.657282 4.511712 5.824615 4.855754 6.881877 3.291354 6.389494 2.181003 7.789793 4.209256 8.203289 2.870270 8.582723 1.106392 8.651255 3.535565 5.912093 4.962391 9.048707 2.794970 9.662716 1.779308 1.784345 0.000000 6.627911 5.164210 4.078454 6.429751 4.873940 5.409803 2.662065 6.790653 2.181187 7.638149 4.656200 7.775421 3.475062 7.460406 1.103405 4.731591 2.405030 8.596807 5.618380 8.822825 3.817551 8.159248 6.854528 8.167350 0.000000 6.653538 5.813304 4.503556 6.872611 4.853118 6.374689 3.282144 7.774234 2.180383 8.192405 4.213276 8.569014 2.878102 8.633039 1.106522 5.895825 3.521971 9.039123 4.969623 9.648525 2.811421 9.237544 8.150471 9.420423 1.784039 0.000000 6.657903 5.828706 4.514518 6.884920 4.856031 6.395242 3.294926 7.795747 2.181027 8.207010 4.206738 8.587758 2.866375 8.658102 1.106351 5.918724 3.541294 9.051843 4.958481 9.667983 2.787617 9.433059 8.175720 9.277099 1.784417 1.779307 0.000000 0.9597772 0.3713540 0.2686635 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= 177 177 177 177 177 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 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= 7021 NPrTT= 35330 LenC2= 6391 LenP2D= 21268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.20D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -937.618732393398 -937.699845054542 -0.081112661144 -937.901261572371 -0.201416517829 -937.896165624956 0.005095947416 -937.937276258830 -0.041110633874 -937.938491943714 -0.001215684884 -937.938547536837 -0.000055593123 -937.938559725110 -0.000012188274 -937.938505259636 0.000054465474 -937.938503945359 0.000001314277 -937.938505661331 -0.000001715973 -937.938505660775 0.000000000556 -937.938505666164 -0.000000005389 -937.938505666606 -0.000000000442 -937.938505666621 -0.000000000015 -937.938505666626 -0.000000000005 -937.938505667 16 9.351132482036e+02 -4.201945900791e+03 1.327528764407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.79693548e-06 5.76786116e-01 -3.59094302e-02 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 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000056579 -0.082055110 0.000214405 0.004975402 0.030545614 -0.000670589 -0.004945604 0.030582691 -0.000702234 0.035782578 0.007017696 0.000097778 -0.035742680 0.006913694 0.000106813 -0.014282911 -0.003125655 -0.000049841 0.014164006 -0.003118725 -0.000029475 -0.006526275 0.022354878 0.002391067 0.006591939 0.022078540 0.002492751 -0.005781864 -0.008538232 -0.000627849 0.005852628 -0.008546953 -0.000690870 0.006088361 -0.024196635 -0.000357271 -0.005991174 -0.024020289 -0.000329809 0.004954717 0.006237511 0.003256045 -0.005080279 0.006380282 0.003115651 -0.001641779 0.005817789 0.000458123 0.001663510 0.005840270 0.000453490 0.001138230 -0.005898069 0.000134221 -0.001152767 -0.005963157 0.000139326 0.005920685 0.000249428 0.000372188 -0.005982811 0.000247112 0.000373378 0.003751456 0.005235341 -0.006051234 -0.001574726 0.006226829 0.000607883 0.006099443 -0.000883834 0.000332002 0.001575103 0.006257683 0.000646321 -0.003724922 0.005271346 -0.005983722 -0.006073684 -0.000910042 0.000301452 0.082055110 0.013585378 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -937.957537151239 -937.957557631496 -0.000020480257 -937.957557545802 0.000000085694 -937.957557648784 -0.000000102982 -937.957557650797 -0.000000002013 -937.957557651206 -0.000000000409 -937.957557651213 -0.000000000007 -937.957557651195 0.000000000018 -937.957557651 8 9.340214746136e+02 -4.164796672769e+03 1.309635396035e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141854207. IVT= 120524 IEndB= 120524 NGot= 4160749568 MDV= 4021959514 LenX= 4021959514 LenY= 4021925949 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= 16653 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.105252 -9.936972 -9.936953 -9.919095 -9.918915 -9.917007 -9.916992 -9.912816 -9.912806 -9.906902 -9.906891 -9.906701 -9.906695 -9.893528 -9.893525 -7.706713 -5.729103 -5.724681 -5.716914 -0.816942 -0.776672 -0.745340 -0.703864 -0.699382 -0.671295 -0.659240 -0.616696 -0.602910 -0.574241 -0.531211 -0.529764 -0.508521 -0.450632 -0.445596 -0.429777 -0.407128 -0.401402 -0.391474 -0.380287 -0.377843 -0.373304 -0.365579 -0.354206 -0.349747 -0.335959 -0.332651 -0.318316 -0.309999 -0.303576 -0.299814 -0.292623 -0.266316 -0.253946 -0.225331 -0.199528 -0.187371 -0.065504 -0.032708 -0.032098 -0.007935 -0.005549 0.048933 0.079666 0.091932 0.093425 0.102580 0.110072 0.125998 0.132516 0.138932 0.139993 0.150046 0.151120 0.164170 0.165038 0.177571 0.180700 0.186295 0.187049 0.215894 0.217108 0.244302 0.244621 0.247118 0.249619 0.256705 0.261963 0.264348 0.267558 0.283721 0.299719 0.303555 0.322519 0.323026 0.330989 0.342061 0.353184 0.361925 0.367755 0.369442 0.372073 0.376440 0.381187 0.381235 0.382232 0.389789 0.394306 0.407546 0.422028 0.427623 0.430433 0.440077 0.443724 0.470343 0.473918 0.483847 0.498811 0.517206 0.525518 0.547300 0.549428 0.561613 0.567280 0.600958 0.605519 0.638024 0.638210 0.650812 0.658447 0.671720 0.730764 0.734375 0.771665 0.774591 0.799303 0.859315 0.860228 0.888287 0.897767 0.922865 0.959117 0.965102 0.966383 0.990634 1.001319 1.041415 1.063162 1.065148 1.069809 1.084875 1.101501 1.130327 1.146156 1.178023 1.186823 1.193202 1.254894 1.259093 1.289555 1.290732 1.383263 1.407060 1.447847 5.103972 5.139746 5.253824 7.551273 22.279678 22.453109 22.529171 22.570055 22.577892 22.626529 22.629216 22.640108 22.657825 22.699683 22.728335 22.745969 22.781173 22.820603 191.832371 121.095805 15.951974 15.954024 15.953424 15.951612 15.955457 15.957051 15.954262 15.955316 15.953124 15.954334 15.954933 15.955634 15.955904 15.956164 18.392350 17.453701 17.459485 17.471892 1.567710 1.491715 1.644993 1.671677 1.551443 1.692596 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 0.74105 1.22732 0.97841 1.00616 1.08507 0.86220 1.78936 1.79693 1.80919 0.21195 0.21074 0.20931 0.58681 0.68550 0.83554 0.31792 0.51644 0.90127 1.17432 0.81377 0.75277 0.41410 0.91273 0.90956 0.79798 -0.08414 -0.35311 0.20698 1.17432 0.81377 0.75277 0.41410 0.91273 0.90956 0.79798 -0.08414 -0.35310 0.20698 1.17439 0.81377 0.73629 0.73990 0.91085 0.85701 0.81661 0.03508 0.01014 0.28031 1.17439 0.81377 0.73629 0.73990 0.91085 0.85701 0.81661 0.03508 0.01014 0.28031 1.17435 0.81394 0.74704 0.57126 0.91747 0.92855 0.77641 0.15668 0.23135 0.25161 1.17435 0.81394 0.74704 0.57126 0.91747 0.92854 0.77641 0.15665 0.23133 0.25161 1.17441 0.81402 0.75620 0.38604 0.91051 0.90255 0.76040 -0.20245 -0.18290 0.21248 1.17441 0.81402 0.75620 0.38605 0.91051 0.90255 0.76040 -0.20247 -0.18287 0.21247 1.17435 0.81408 0.74901 0.53892 0.90630 0.94338 0.77377 0.01951 0.14606 0.23269 1.17435 0.81408 0.74901 0.53892 0.90630 0.94338 0.77377 0.01951 0.14606 0.23269 1.17439 0.81407 0.75123 0.55928 0.93273 0.90761 0.76916 0.20153 0.01114 0.25110 1.17439 0.81407 0.75123 0.55927 0.93273 0.90761 0.76916 0.20154 0.01116 0.25111 1.17419 0.81431 0.72277 0.73545 0.91279 0.89338 0.92490 0.21472 0.19953 0.22852 1.17419 0.81431 0.72277 0.73544 0.91279 0.89339 0.92490 0.21472 0.19952 0.22853 0.51673 0.24772 0.51673 0.24772 0.51472 0.24322 0.51472 0.24322 0.51542 0.25205 0.51542 0.25205 0.50793 0.26146 0.51169 0.26373 0.50800 0.26163 0.51169 0.26373 0.50790 0.26132 0.50803 0.26178 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 S C C C C C C C C C C C C C C H H H H H H H H H H H H 0.228822 0.455036 0.455024 -0.374345 -0.374340 -0.568649 -0.568609 0.468730 0.468726 -0.298074 -0.298068 -0.372232 -0.372267 -0.820573 -0.820574 0.235552 0.235552 0.242064 0.242064 0.232529 0.232529 0.230600 0.224581 0.230372 0.224582 0.230779 0.230192 0.00000 3.05507493e-05 6.52893445e-01 1.53906720e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 1.6595 0.0391 1.6600 -77.3140 -88.2866 -101.5846 -0.0003 0.0030 0.3378 11.7477 0.7751 -12.5229 -0.0003 0.0030 0.3378 -0.0011 48.8152 5.0015 -0.0027 12.1588 1.2248 0.0009 16.7959 1.4985 0.0260 -3460.8238 -1493.4646 -130.1348 0.0181 0.0562 0.0042 -17.1667 0.3873 -21.4566 -820.0556 -698.2733 -294.3555 -3.7074 0.0987 -0.0001 0 -937.9575577 5.77E-9 2.158E-5 8.7341387,0.576301,-9.3104396,-0.0002042,0.0022168,0.2511371 C01 [X(C14H12S1)] 0.0000306 0.6528934 0.0153907 @ 0.000000604 -0.000013122 0.000001466 0.000031911 0.000013742 0.000015125 -0.000030830 0.000013654 0.000017134 0.000011361 0.000004808 -0.000002885 -0.000012425 0.000005278 -0.000003250 0.000008421 -0.000029849 0.000005213 -0.000008542 -0.000029323 0.000005718 0.000022355 0.000020772 -0.000046287 -0.000021485 0.000020110 -0.000049235 -0.000015256 -0.000001423 0.000027591 0.000015052 -0.000000946 0.000028210 0.000015893 -0.000038160 0.000015386 -0.000015079 -0.000037434 0.000014190 0.000035333 -0.000038216 -0.000023009 -0.000038010 -0.000043202 -0.000021293 -0.000011796 0.000008319 -0.000017125 0.000011809 0.000007946 -0.000017245 -0.000007068 -0.000002770 -0.000003908 0.000006966 -0.000002757 -0.000004017 -0.000008995 0.000013787 -0.000020311 0.000008757 0.000013755 -0.000020570 -0.000031074 0.000008596 0.000022895 -0.000000323 0.000039182 0.000021607 -0.000040209 0.000007553 0.000004838 0.000000770 0.000039279 0.000020990 0.000030656 0.000008116 0.000023368 0.000041205 0.000012305 0.000005402 200.2147999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7;s4;s5;s8s10;s9s11;s8;s9;s6;s7;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000050959 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H12S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.2147999999999 0 1 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7;s4;s5;s8s10;s9s11;s8;s9;s6;s7;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32390.inp" -scrdir="/scratch/" chk=000050959-Freq.chk nprocshared=8 mem=31GB #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 000050959 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 32 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.000058 0.000021 0.025099 0.006530 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.920825e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 983.1822418813 182 420 182 56 56 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 0 200.2147999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7;s4;s5;s8s10;s9s11;s8;s9;s6;s7;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.712727 0.000000 2.712728 1.464011 0.000000 1.823649 1.426539 2.406473 0.000000 1.823648 2.406471 1.426539 2.565618 0.000000 4.057016 1.418876 2.598128 2.447336 3.780338 0.000000 4.057015 2.598125 1.418874 3.780336 2.447337 3.235669 0.000000 4.643990 2.462403 3.859544 2.828369 4.845465 1.411557 4.638307 0.000000 4.643987 3.859541 2.462399 4.845463 2.828368 4.638307 1.411557 6.033187 0.000000 2.883320 2.474916 3.735676 1.408360 3.962995 2.845710 5.040197 2.476525 6.196840 0.000000 2.883318 3.735674 2.474916 3.962994 1.408359 5.040199 2.845712 6.196842 2.476526 5.348360 0.000000 4.158339 2.827349 4.281017 2.421058 4.895920 2.442637 5.366963 1.426646 6.679702 1.410033 6.303784 0.000000 4.158337 4.281015 2.827346 4.895919 2.421058 5.366964 2.442638 6.679703 1.426645 6.303784 1.410035 7.058145 0.000000 6.162885 3.860696 5.150949 4.347521 6.267160 2.553937 5.676314 1.519338 7.086921 3.859284 7.574378 2.552107 7.910096 0.000000 6.162880 5.150943 3.860691 6.267155 4.347517 5.676311 2.553935 7.086918 1.519338 7.574373 3.859283 7.910092 2.552105 7.942078 0.000000 4.891189 2.180073 2.880788 3.443431 4.251097 1.096596 3.006686 2.172335 4.396932 3.942306 5.338251 3.438268 5.377581 2.760033 5.182235 0.000000 4.891191 2.880789 2.180074 4.251098 3.443433 3.006689 1.096596 4.396934 2.172335 5.338252 3.942308 5.377583 3.438268 5.182240 2.760029 2.422265 0.000000 3.089018 3.469994 4.591686 2.185442 4.541270 3.940322 5.959178 3.466744 7.020208 1.094635 5.850922 2.179605 6.953167 4.731198 8.452207 5.036915 6.350753 0.000000 3.089014 4.591684 3.469994 4.541270 2.185441 5.959179 3.940324 7.020210 3.466745 5.850922 1.094635 6.953166 2.179608 8.452212 4.731198 6.350752 5.036918 6.176671 0.000000 5.047750 3.924211 5.377013 3.415268 5.945144 3.433757 6.454141 2.182429 7.774918 2.168284 7.353017 1.096873 8.145543 2.744699 8.991039 4.340963 6.418839 2.500254 7.953741 0.000000 5.047751 5.377009 3.924207 5.945144 3.415270 6.454139 3.433753 7.774917 2.182423 7.353018 2.168288 8.145542 1.096871 8.991040 2.744690 6.418833 4.340957 7.953743 2.500264 9.230007 0.000000 6.654226 4.506451 5.817502 4.853449 6.875750 3.285800 6.380558 2.180434 7.780313 4.210776 8.196231 2.874208 8.574167 1.106479 8.640016 3.527813 5.902587 4.965716 9.042358 2.804062 9.653908 0.000000 6.627876 4.078388 5.164122 4.873911 6.429679 2.661985 5.409687 2.181174 6.790534 4.656209 7.638066 3.475092 7.775318 1.103405 7.460269 2.404905 4.731461 5.618405 8.596734 3.817627 8.822715 1.784097 0.000000 6.657282 4.511712 5.824615 4.855754 6.881876 3.291354 6.389494 2.181003 7.789793 4.209256 8.203289 2.870270 8.582723 1.106392 8.651255 3.535564 5.912093 4.962391 9.048707 2.794971 9.662715 1.779308 1.784345 0.000000 6.627911 5.164210 4.078454 6.429751 4.873940 5.409804 2.662065 6.790653 2.181187 7.638149 4.656200 7.775421 3.475061 7.460406 1.103405 4.731591 2.405031 8.596808 5.618381 8.822825 3.817551 8.159249 6.854528 8.167350 0.000000 6.653538 5.813304 4.503555 6.872611 4.853118 6.374689 3.282143 7.774233 2.180383 8.192405 4.213276 8.569014 2.878101 8.633038 1.106521 5.895824 3.521971 9.039123 4.969624 9.648525 2.811421 9.237544 8.150470 9.420422 1.784039 0.000000 6.657903 5.828706 4.514518 6.884920 4.856031 6.395243 3.294927 7.795748 2.181028 8.207011 4.206739 8.587758 2.866375 8.658103 1.106351 5.918725 3.541294 9.051844 4.958482 9.667984 2.787618 9.433060 8.175720 9.277099 1.784417 1.779307 0.000000 C14H12S 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 0 200.2147999999999 AuxInfo=1/0/N:14,15,12,13,10,11,6,7,8,9,2,3,4,5,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3/rA:27SC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;s2;s3;s6;s7;s4;s5;s8s10;s9s11;s8;s9;s6;s7;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9597773 0.3713540 0.2686635 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= 7021 NPrTT= 35330 LenC2= 6391 LenP2D= 21268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 4.20D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -937.658938765833 -937.721618057484 -0.062679291651 -937.924457096341 -0.202839038857 -937.919093707775 0.005363388566 -937.955211967125 -0.036118259350 -937.957356692461 -0.002144725335 -937.957441130717 -0.000084438257 -937.957454929949 -0.000013799232 -937.957456979665 -0.000002049716 -937.957558715631 -0.000101735966 -937.957558903987 -0.000000188356 -937.957558798289 0.000000105699 -937.957559004622 -0.000000206333 -937.957559014224 -0.000000009602 -937.957559014490 -0.000000000265 -937.957559014450 0.000000000039 -937.957559014486 -0.000000000035 -937.957559014 17 9.340214705724e+02 -4.164796665853e+03 1.309635394385e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854507. IVT= 120824 IEndB= 120824 NGot= 4160749568 MDV= 4021959214 LenX= 4021959214 LenY= 4021925649 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= 16653 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= 4160749112 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741780. 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= 16653 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= 8.40D-15 1.19D-09 XBig12= 6.48D+02 1.85D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.40D-15 1.19D-09 XBig12= 1.19D+02 1.76D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 1.92D+00 2.05D-01. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 1.66D-03 8.45D-03. 59 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 2.61D-07 6.93D-05. 12 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 2.05D-11 7.10D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 3.53D-15 9.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.712 0.000 180.701 0.007 0.002 72.757 500.462 0.000 393.994 0.004 -0.076 111.803 (Enter /mnt/data/applications/G09/g09/l716.exe) PT979.800S 2017-05-16T08:51:10.000+02:00 -88.10525 -9.93697 -9.93695 -9.91909 -9.91892 -9.91701 -9.91699 -9.91282 -9.91281 -9.90690 -9.90689 -9.90670 -9.90669 -9.89353 -9.89353 -7.70671 -5.72910 -5.72468 -5.71691 -0.81694 -0.77667 -0.74534 -0.70386 -0.69938 -0.67130 -0.65924 -0.61670 -0.60291 -0.57424 -0.53121 -0.52976 -0.50852 -0.45063 -0.44560 -0.42978 -0.40713 -0.40140 -0.39147 -0.38029 -0.37784 -0.37330 -0.36558 -0.35421 -0.34975 -0.33596 -0.33265 -0.31832 -0.31000 -0.30358 -0.29981 -0.29262 -0.26632 -0.25395 -0.22533 -0.19953 -0.18737 -0.06550 -0.03271 -0.03210 -0.00794 -0.00555 0.04893 0.07967 0.09193 0.09342 0.10258 0.11007 0.12600 0.13252 0.13893 0.13999 0.15005 0.15112 0.16417 0.16504 0.17757 0.18070 0.18630 0.18705 0.21590 0.21711 0.24430 0.24462 0.24712 0.24962 0.25671 0.26196 0.26435 0.26756 0.28372 0.29972 0.30355 0.32252 0.32302 0.33099 0.34206 0.35319 0.36193 0.36775 0.36944 0.37207 0.37644 0.38119 0.38123 0.38223 0.38979 0.39431 0.40755 0.42203 0.42762 0.43043 0.44008 0.44372 0.47034 0.47392 0.48385 0.49881 0.51721 0.52552 0.54730 0.54943 0.56161 0.56728 0.60096 0.60552 0.63802 0.63821 0.65081 0.65845 0.67172 0.73076 0.73437 0.77166 0.77459 0.79930 0.85931 0.86023 0.88829 0.89777 0.92287 0.95912 0.96510 0.96638 0.99064 1.00132 1.04141 1.06316 1.06514 1.06981 1.08487 1.10150 1.13032 1.14616 1.17802 1.18683 1.19320 1.25490 1.25909 1.28955 1.29073 1.38326 1.40706 1.44785 5.10398 5.13975 5.25382 7.55127 22.27968 22.45311 22.52917 22.57005 22.57789 22.62653 22.62922 22.64011 22.65782 22.69968 22.72833 22.74597 22.78117 22.82060 191.83237 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 S C C C C C C C C C C C C C C H H H H H H H H H H H H 0.228823 0.455037 0.455026 -0.374346 -0.374340 -0.568649 -0.568609 0.468721 0.468715 -0.298076 -0.298071 -0.372227 -0.372262 -0.820567 -0.820566 0.235551 0.235551 0.242065 0.242065 0.232529 0.232530 0.230601 0.224579 0.230370 0.224580 0.230780 0.230190 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 S C C C C C C C C C C C C C C 0.228823 0.455037 0.455026 -0.374346 -0.374340 -0.333098 -0.333057 0.468721 0.468715 -0.056011 -0.056006 -0.139698 -0.139733 -0.135016 -0.135016 0.00000 -2.19436198e-05 6.53065541e-01 2.50405453e-03 2.65711707e+02 -1.16883979e-04 1.80700960e+02 7.07983203e-03 1.77435858e-03 7.27568061e+01 -0.0016 0.0012 0.0022 2.2386 4.7554 6.9749 41.2491 41.9976 89.2937 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 41.2479 41.9932 89.2934 95.3511 142.7482 144.2343 232.8431 285.2191 308.7994 310.0505 352.0563 366.6511 375.8956 428.2175 442.6590 474.7649 490.5750 529.9375 607.9283 616.4269 619.4041 647.5189 712.6898 724.1521 758.7385 795.7066 813.8928 814.6948 891.7685 897.7149 912.5507 954.4631 955.3475 985.2995 1003.4372 1013.6440 1046.1701 1048.4728 1049.1886 1075.1462 1153.1470 1155.1512 1177.9889 1214.4007 1243.9735 1273.1273 1307.7347 1363.2843 1380.6854 1399.9297 1400.4057 1406.6952 1437.2179 1457.4440 1469.9156 1470.5042 1470.7550 1476.9447 1487.2992 1567.5813 1572.6241 1610.9903 1619.7840 2976.1440 2976.3721 3053.6348 3053.6997 3084.4061 3084.5207 3124.1053 3124.8875 3126.4992 3128.5494 3154.8567 3155.1470 1.0369 1.0414 3.2975 4.1402 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6.2799 6.2908 6.4285 6.4302 0.8470 0.1546 0.0000 1.9963 0.8579 0.7146 0.0000 1.3185 0.0002 0.5582 0.0001 3.1985 2.0778 9.6229 0.0000 0.5838 0.6776 26.5635 0.0002 0.1857 0.5866 10.8347 0.6888 0.7337 0.0000 0.0422 84.7200 0.0004 12.0640 0.0004 0.0108 0.8759 0.0003 1.5467 0.3716 43.6845 14.6246 0.0240 24.7731 1.0789 14.4434 0.5231 5.5585 1.7181 8.3212 0.0006 2.0810 5.7954 0.5392 9.0588 12.3541 0.0020 17.1114 25.2829 60.5420 0.0572 25.7661 2.1165 15.4161 3.3288 0.2952 2.1956 1.8441 52.2833 39.2416 4.2701 38.8376 13.7304 20.2495 16.3473 0.4016 5.1224 24.8662 24.2806 8.7296 16 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 -0.01 -0.38 -0.26 -0.32 0.00 0.00 0.47 0.38 0.26 -0.33 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