Gaussian 09 GINC-KIMIK2131 CBGUSER 000010867 EM64L-G09RevD.01 16-Apr-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:14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:29SCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25602.inp" -scrdir="/scratch/" chk=000010867.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 000010867 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 4 16 17 5 18 19 6 8 7 9 10 20 11 21 12 22 13 23 14 24 15 25 14 26 15 27 28 29 1.8187 1.8068 1.4914 1.0963 1.0964 1.5039 1.0963 1.0963 1.3949 1.395 1.3888 1.3888 1.3947 1.0869 1.3948 1.0864 1.395 1.0869 1.3949 1.0865 1.3947 1.0861 1.3947 1.0861 1.395 1.0861 1.3949 1.086 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 4 4 16 1 1 1 5 5 18 2 2 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 2 2 2 3 3 3 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 15 15 15 3 4 16 17 16 17 17 5 18 19 18 19 19 6 8 8 7 9 9 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 98.2529 112.5304 108.9343 108.9315 109.8397 109.841 106.5801 112.1698 109.3013 109.303 109.6363 109.6366 106.6379 120.0046 120.0061 119.9893 119.5514 119.5674 120.8813 120.0087 120.7458 119.2455 119.5552 121.0763 119.3685 119.9979 120.755 119.2471 119.5553 121.0725 119.3722 120.0066 120.0062 119.9872 120.0055 120.0021 119.9925 119.9992 120.0093 119.9915 119.9997 120.0073 119.9931 119.9983 120.0054 119.9962 120.0031 120.0002 119.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 2 2 2 1 1 16 16 17 17 1 1 18 18 19 19 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 4 16 17 5 18 19 6 8 6 8 6 8 7 9 7 9 7 9 10 20 10 20 12 22 12 22 11 21 11 21 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 29 -179.9992 57.9441 -57.9426 179.9991 58.1831 -58.1834 89.9979 -90.0217 -148.4592 31.5212 -31.5425 148.438 90.0045 -90.0269 -148.3711 31.5975 -31.6223 148.3463 179.9912 -0.0783 0.0107 179.9412 -179.9805 0.0763 0.0 -179.9432 179.9918 -0.0764 0.0237 179.9555 -179.9855 0.0803 -0.0173 -179.9516 -0.0149 179.9744 -179.9465 0.0429 -0.0191 179.9765 -179.9521 0.0436 -0.0064 -179.9847 179.9376 -0.0407 0.0064 -179.9701 179.9418 -0.0347 0.0085 179.9997 -179.9808 0.0104 0.0085 -179.9973 -179.9872 0.0071 0.0021 -179.989 179.9805 -0.0107 -0.0021 -179.9963 179.9744 -0.0198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 37484 LenC2= 6504 LenP2D= 21057. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00280 0.00714 0.00880 0.01614 0.01639 0.02149 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02161 0.02172 0.02173 0.02200 0.02203 0.02232 0.05143 0.06179 0.06248 0.07052 0.09515 0.11414 0.13849 0.13849 0.15305 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.17177 0.21102 0.22000 0.22000 0.22002 0.22008 0.22090 0.23395 0.23884 0.24892 0.24999 0.24999 0.25378 0.32261 0.33372 0.34090 0.34093 0.34098 0.34524 0.35176 0.35192 0.35194 0.35226 0.35263 0.35265 0.35269 0.35271 0.35273 0.35707 0.42189 0.42315 0.42439 0.42708 0.45804 0.46469 0.46480 0.46492 0.46499 0.46718 0.47373 0.52033 RFO step: Lambda=-4.15393538D-07. 1 2 3 0.00186683 0.00000183 0.00000000 0.00000069 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 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 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 3.62483 3.62405 2.85299 2.08548 2.08548 2.85266 2.08555 2.08555 2.68198 2.68197 2.68213 2.68212 2.66926 2.07256 2.66917 2.07263 2.66926 2.07256 2.66918 2.07263 2.67303 2.07083 2.67303 2.07082 2.67302 2.07083 2.67303 2.07082 2.07076 2.07076 1.69964 1.91940 1.86707 1.86706 1.94864 1.94865 1.90947 1.91973 1.86730 1.86728 1.94852 1.94852 1.90896 2.10522 2.10522 2.07272 2.10540 2.10539 2.07237 2.10629 2.08308 2.09380 2.10649 2.08289 2.09380 2.10629 2.08308 2.09381 2.10649 2.08290 2.09379 2.09636 2.09204 2.09479 2.09638 2.09197 2.09484 2.09636 2.09204 2.09479 2.09638 2.09197 2.09484 2.08833 2.09742 2.09743 2.08825 2.09747 2.09747 -3.14157 1.02238 -1.02233 -3.14154 1.02222 -1.02213 1.56677 -1.56715 -2.64670 0.50257 -0.50294 2.64632 1.56675 -1.56718 -2.64630 0.50296 -0.50337 2.64589 -3.13965 -0.00096 -0.00559 3.13310 3.13965 0.00095 0.00559 -3.13311 -3.13966 -0.00097 -0.00559 3.13310 3.13966 0.00097 0.00559 -3.13310 0.00202 -3.13902 -3.13665 0.00549 0.00203 -3.13902 -3.13664 0.00549 -0.00202 3.13902 3.13666 -0.00549 -0.00203 3.13902 3.13665 -0.00549 0.00164 -3.14015 -3.14051 0.00089 0.00163 -3.14014 -3.14050 0.00091 -0.00164 3.14015 3.14051 -0.00089 -0.00163 3.14014 3.14051 -0.00091 -0.00003 0.00006 -0.00009 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 -0.00009 -0.00009 0.00004 -0.00002 0.00007 -0.00004 0.00004 -0.00002 0.00007 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00015 0.00015 -0.00007 -0.00007 0.00001 0.00001 -0.00004 0.00012 -0.00007 -0.00007 0.00002 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00004 0.00001 0.00003 -0.00004 -0.00002 0.00006 -0.00004 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00006 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00025 0.00046 -0.00052 -0.00009 -0.00009 -0.00034 -0.00010 -0.00010 -0.00013 -0.00013 -0.00021 -0.00021 -0.00006 -0.00010 -0.00003 -0.00012 -0.00006 -0.00010 -0.00003 -0.00012 -0.00009 -0.00007 -0.00009 -0.00006 -0.00009 -0.00007 -0.00009 -0.00007 -0.00007 -0.00008 -0.00032 0.00025 -0.00011 -0.00011 0.00011 0.00011 -0.00028 0.00021 -0.00016 -0.00016 0.00013 0.00013 -0.00018 -0.00006 -0.00006 0.00012 -0.00013 -0.00013 0.00026 -0.00007 0.00023 -0.00017 -0.00015 0.00030 -0.00015 -0.00007 0.00024 -0.00017 -0.00015 0.00030 -0.00015 -0.00002 0.00006 -0.00004 -0.00001 0.00007 -0.00006 -0.00002 0.00006 -0.00004 -0.00001 0.00007 -0.00006 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00000 -0.00021 0.00021 -0.00001 -0.00019 0.00018 0.00010 -0.00010 0.00020 0.00000 0.00000 -0.00020 0.00011 -0.00012 0.00013 -0.00010 0.00010 -0.00013 -0.00015 0.00011 0.00004 0.00031 0.00015 -0.00011 -0.00004 -0.00030 -0.00015 0.00010 0.00008 0.00032 0.00015 -0.00010 -0.00008 -0.00032 0.00008 0.00000 -0.00018 -0.00026 0.00007 -0.00001 -0.00018 -0.00026 -0.00008 -0.00001 0.00018 0.00026 -0.00007 0.00002 0.00018 0.00026 -0.00021 -0.00017 -0.00013 -0.00009 -0.00022 -0.00017 -0.00013 -0.00009 0.00021 0.00017 0.00013 0.00009 0.00022 0.00017 0.00013 0.00008 -0.00017 0.00014 0.00004 0.00015 0.00015 0.00021 0.00011 0.00011 0.00000 0.00000 -0.00006 -0.00006 0.00014 0.00001 0.00018 -0.00003 0.00014 0.00001 0.00018 -0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00003 0.00005 0.00005 -0.00055 0.00066 -0.00045 -0.00045 0.00029 0.00029 -0.00041 0.00048 -0.00053 -0.00053 0.00032 0.00033 -0.00015 0.00008 0.00008 -0.00015 -0.00001 -0.00001 0.00002 0.00011 0.00006 -0.00017 0.00001 0.00016 -0.00017 0.00011 0.00006 -0.00017 0.00001 0.00016 -0.00017 0.00000 0.00007 -0.00007 -0.00002 0.00011 -0.00009 0.00000 0.00007 -0.00007 -0.00002 0.00011 -0.00009 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00047 0.00045 0.00001 -0.00034 0.00036 -0.00014 0.00014 -0.00008 0.00019 -0.00019 0.00009 -0.00016 0.00017 -0.00030 0.00002 -0.00002 0.00030 0.00042 0.00012 0.00015 -0.00015 -0.00042 -0.00012 -0.00015 0.00016 0.00040 0.00014 0.00008 -0.00018 -0.00040 -0.00015 -0.00008 0.00017 -0.00025 -0.00009 0.00006 0.00022 -0.00023 -0.00005 0.00004 0.00021 0.00024 0.00008 -0.00006 -0.00022 0.00022 0.00004 -0.00004 -0.00021 0.00034 0.00005 0.00018 -0.00011 0.00036 0.00004 0.00018 -0.00014 -0.00034 -0.00005 -0.00018 0.00011 -0.00036 -0.00004 -0.00018 0.00014 0.00009 0.00060 -0.00048 0.00005 0.00005 -0.00012 0.00001 0.00001 -0.00013 -0.00013 -0.00027 -0.00027 0.00008 -0.00009 0.00015 -0.00015 0.00008 -0.00009 0.00015 -0.00014 -0.00007 -0.00005 -0.00007 -0.00004 -0.00006 -0.00005 -0.00007 -0.00004 -0.00002 -0.00003 -0.00086 0.00091 -0.00056 -0.00056 0.00040 0.00040 -0.00068 0.00069 -0.00069 -0.00069 0.00046 0.00046 -0.00033 0.00002 0.00002 -0.00003 -0.00014 -0.00014 0.00028 0.00004 0.00029 -0.00034 -0.00014 0.00046 -0.00032 0.00004 0.00030 -0.00034 -0.00014 0.00046 -0.00032 -0.00002 0.00013 -0.00011 -0.00003 0.00017 -0.00015 -0.00002 0.00013 -0.00011 -0.00003 0.00018 -0.00015 -0.00001 0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00001 -0.00068 0.00066 0.00000 -0.00053 0.00054 -0.00004 0.00005 0.00012 0.00020 -0.00019 -0.00011 -0.00005 0.00005 -0.00017 -0.00007 0.00007 0.00017 0.00027 0.00023 0.00019 0.00015 -0.00027 -0.00023 -0.00019 -0.00015 0.00026 0.00024 0.00016 0.00015 -0.00025 -0.00024 -0.00016 -0.00015 -0.00017 -0.00008 -0.00013 -0.00004 -0.00016 -0.00006 -0.00014 -0.00005 0.00016 0.00008 0.00012 0.00004 0.00015 0.00006 0.00014 0.00005 0.00014 -0.00012 0.00005 -0.00020 0.00014 -0.00013 0.00005 -0.00022 -0.00013 0.00012 -0.00005 0.00020 -0.00014 0.00013 -0.00005 0.00022 3.62492 3.62465 2.85252 2.08553 2.08553 2.85254 2.08556 2.08556 2.68185 2.68185 2.68185 2.68185 2.66934 2.07247 2.66932 2.07248 2.66934 2.07247 2.66933 2.07248 2.67296 2.07078 2.67296 2.07078 2.67295 2.07078 2.67296 2.07078 2.07074 2.07074 1.69878 1.92031 1.86652 1.86651 1.94904 1.94905 1.90878 1.92042 1.86661 1.86659 1.94898 1.94898 1.90864 2.10523 2.10524 2.07269 2.10525 2.10525 2.07266 2.10633 2.08338 2.09347 2.10635 2.08336 2.09347 2.10634 2.08338 2.09347 2.10635 2.08336 2.09347 2.09634 2.09217 2.09468 2.09635 2.09215 2.09469 2.09634 2.09217 2.09468 2.09635 2.09214 2.09469 2.08832 2.09743 2.09743 2.08829 2.09744 2.09745 -3.14158 1.02169 -1.02167 -3.14154 1.02169 -1.02159 1.56673 -1.56711 -2.64658 0.50277 -0.50313 2.64622 1.56670 -1.56713 -2.64647 0.50289 -0.50330 2.64606 -3.13938 -0.00073 -0.00540 3.13325 3.13938 0.00072 0.00540 -3.13326 -3.13940 -0.00073 -0.00543 3.13324 3.13941 0.00072 0.00543 -3.13325 0.00186 -3.13910 -3.13678 0.00545 0.00187 -3.13908 -3.13679 0.00544 -0.00186 3.13910 3.13678 -0.00545 -0.00188 3.13908 3.13679 -0.00544 0.00177 -3.14027 -3.14045 0.00069 0.00178 -3.14027 -3.14045 0.00069 -0.00177 3.14027 3.14046 -0.00069 -0.00177 3.14027 3.14045 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000034 0.006062 0.001866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.497875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 3 4 16 17 5 18 19 6 8 7 9 10 20 11 21 12 22 13 23 14 24 15 25 14 26 15 27 28 29 1.9182 1.9178 1.5097 1.1036 1.1036 1.5096 1.1036 1.1036 1.4192 1.4192 1.4193 1.4193 1.4125 1.0968 1.4125 1.0968 1.4125 1.0968 1.4125 1.0968 1.4145 1.0958 1.4145 1.0958 1.4145 1.0958 1.4145 1.0958 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 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 2 1 1 1 4 4 16 1 1 1 5 5 18 2 2 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 1 2 2 2 2 2 2 3 3 3 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 15 15 15 3 4 16 17 16 17 17 5 18 19 18 19 19 6 8 8 7 9 9 10 20 20 11 21 21 12 22 22 13 23 23 14 24 24 15 25 25 14 26 26 15 27 27 12 28 28 13 29 29 97.3822 109.9736 106.9755 106.9748 111.649 111.6492 109.4044 109.9923 106.9885 106.9873 111.6421 111.6423 109.3755 120.6202 120.6203 118.7581 120.6303 120.6301 118.7382 120.6817 119.352 119.9661 120.693 119.341 119.9657 120.6817 119.3518 119.9663 120.6929 119.3413 119.9656 120.1126 119.865 120.0224 120.1136 119.8611 120.0253 120.1127 119.865 120.0224 120.1137 119.8609 120.0254 119.6524 120.1735 120.1742 119.6477 120.176 120.1763 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 3 3 3 2 2 2 1 1 16 16 17 17 1 1 18 18 19 19 2 2 8 8 2 2 6 6 3 3 9 9 3 3 7 7 4 4 20 20 5 5 21 21 4 4 22 22 5 5 23 23 6 6 24 24 7 7 25 25 8 8 26 26 9 9 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 4 16 17 5 18 19 6 8 6 8 6 8 7 9 7 9 7 9 10 20 10 20 12 22 12 22 11 21 11 21 13 23 13 23 14 24 14 24 15 25 15 25 14 26 14 26 15 27 15 27 12 28 12 28 13 29 13 29 10 28 10 28 11 29 11 -179.9987 58.5779 -58.5754 -179.9971 58.5689 -58.5637 89.7691 -89.7912 -151.6446 28.7951 -28.8166 151.6231 89.768 -89.7928 -151.6216 28.8176 -28.8411 151.5982 -179.8886 -0.0549 -0.3202 179.5135 179.8885 0.0545 0.3202 -179.5139 -179.8893 -0.0556 -0.3203 179.5134 179.8893 0.0554 0.3203 -179.5135 0.116 -179.8525 -179.7167 0.3148 0.1162 -179.8527 -179.7165 0.3146 -0.1159 179.8526 179.7172 -0.3143 -0.1162 179.8525 179.7166 -0.3147 0.0938 -179.9176 -179.9377 0.0509 0.0935 -179.9167 -179.9377 0.0521 -0.0938 179.9175 179.9377 -0.051 -0.0935 179.9168 179.9378 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:29SCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.818715 0.000000 1.806848 2.741500 0.000000 2.758726 1.491378 4.128145 0.000000 2.752669 4.139815 1.503900 5.415602 0.000000 3.550944 2.500150 4.948044 1.394943 6.165760 0.000000 3.535617 4.947710 2.500150 6.155044 1.388810 7.075244 0.000000 3.551217 2.500188 4.948223 1.394965 6.166019 2.416000 6.650200 0.000000 3.536049 4.948083 2.500354 6.155474 1.388811 6.650400 2.416100 7.075910 0.000000 4.754501 3.781833 6.274035 2.416037 7.442422 1.394734 8.280577 2.789749 7.920715 0.000000 4.738683 6.273664 3.781888 7.432069 2.405279 8.280487 1.394824 7.920444 2.789727 9.454503 0.000000 4.754921 3.781990 6.274386 2.416117 7.442878 2.789644 7.920751 1.394956 8.281435 2.415900 9.141100 0.000000 4.739094 6.274028 3.782065 7.432511 2.405319 7.920679 2.789753 8.281169 1.394868 9.141100 2.415900 9.455419 0.000000 5.254157 4.281246 6.841557 2.789869 8.005055 2.415785 8.655030 2.416148 8.655397 1.394682 9.843096 1.394982 9.843522 0.000000 5.237780 6.841084 4.281248 7.994647 2.777347 8.654816 2.415886 8.655018 2.415983 9.842965 1.394724 9.843412 1.394873 10.386500 0.000000 2.409058 1.096304 2.868430 2.129764 4.300068 3.347376 4.899013 2.637786 5.315115 4.504920 6.282752 4.006044 6.612373 4.766214 7.023811 0.000000 2.409061 1.096363 2.868391 2.129826 4.300017 2.637879 5.314805 3.347400 4.899309 4.005940 6.612104 4.504995 6.283079 4.766120 7.023873 1.757800 0.000000 2.403362 2.872767 1.096329 4.292404 2.138174 4.903503 3.345135 5.319209 2.634772 6.287179 4.502176 6.616687 4.002780 7.028320 4.762946 3.111639 2.567300 0.000000 2.403339 2.872776 1.096262 4.292425 2.138127 5.319105 2.634559 4.903665 3.345136 6.616467 4.002522 6.287552 4.502120 7.028451 4.762736 2.567400 3.111608 1.758400 0.000000 3.607224 2.719963 4.798675 2.162719 5.967291 1.086878 7.036237 3.405964 6.252554 2.146575 8.193469 3.876454 7.531329 3.395579 8.410686 3.691268 2.458669 4.548896 5.317511 0.000000 3.592387 4.796267 2.717711 5.954991 2.160271 7.034267 1.086424 6.250739 3.404875 8.191715 2.147604 7.529882 3.876129 8.409253 3.396102 4.542579 5.311343 3.687630 2.453574 7.145940 0.000000 3.607860 2.720177 4.799172 2.162836 5.967932 3.406022 6.252747 1.086878 7.037221 3.876559 7.531469 2.146792 8.194456 3.395979 8.411209 2.458699 3.691412 5.317889 4.549342 4.312700 5.699600 0.000000 3.593067 4.796865 2.718004 5.955686 2.160286 6.251233 3.404911 7.035174 1.086490 7.530120 3.876169 8.192784 2.147737 8.409823 3.396312 5.311828 4.543052 2.453782 3.687704 5.699701 4.309800 7.147119 0.000000 5.541270 4.652658 7.026112 3.400332 8.146268 2.154094 9.069418 3.875883 8.478179 1.086134 10.196732 3.400112 9.674780 2.153846 10.471277 5.449517 4.705716 6.936368 7.461244 2.468912 9.067921 4.962687 7.982419 0.000000 5.526252 7.025725 4.652693 8.136287 3.390706 9.069304 2.154131 8.477889 3.875862 10.196717 1.086134 9.674762 3.400119 10.471399 2.153939 6.932040 7.457007 5.446928 4.702294 9.069684 2.470742 7.983542 4.962299 10.985355 0.000000 5.541891 4.652861 7.026658 3.400395 8.146999 3.875716 8.478538 2.154276 9.070516 3.400035 9.675108 1.086072 10.197917 2.154110 10.472019 4.705877 5.449586 7.461601 6.936938 4.962520 7.982521 2.469181 9.069181 4.296900 10.110900 0.000000 5.526781 7.026241 4.652908 8.136922 3.390698 8.478368 3.875803 9.070152 2.154156 9.674994 3.400021 10.197806 1.086050 10.472002 2.154011 7.457377 6.932536 4.702614 5.446877 7.983672 4.962174 9.070793 2.470922 10.110800 4.296900 10.986685 0.000000 6.292799 5.367311 7.912232 3.875933 9.045354 3.400009 9.671172 3.400324 9.671536 2.153982 10.830932 2.154154 10.831364 1.086065 11.366741 5.831292 5.831194 8.103333 8.103474 4.290379 9.415307 4.290740 9.415868 2.480661 11.435616 2.480850 11.436228 0.000000 6.276579 7.911767 5.367358 9.035210 3.863457 9.670945 3.400123 9.671136 3.400206 10.830785 2.154002 10.831232 2.154099 11.366719 1.086110 8.098862 8.098943 5.827993 5.827766 9.416660 4.291274 9.417159 4.291485 11.435475 2.480726 11.436223 2.480786 12.325900 0.000000 1.9248334 0.1869858 0.1804092 -9.90111 -9.90109 -9.90102 -9.90100 -9.90042 -9.90035 -9.90030 -9.90025 -9.89998 -9.89995 -7.67142 -5.69491 -5.68965 -5.67966 -0.79378 -0.78927 -0.74951 -0.71087 -0.68012 -0.67950 -0.67277 -0.62297 -0.56625 -0.55098 -0.55016 -0.52640 -0.51935 -0.46626 -0.46103 -0.42605 -0.41774 -0.41150 -0.40825 -0.39635 -0.37968 -0.37834 -0.37740 -0.36477 -0.35775 -0.34333 -0.33211 -0.31977 -0.30683 -0.30203 -0.29969 -0.29350 -0.27776 -0.22905 -0.22830 -0.22641 -0.21726 -0.18126 -0.04438 -0.03516 -0.03295 -0.02919 0.02435 0.07385 0.08497 0.09681 0.09966 0.10560 0.12642 0.13490 0.13521 0.14097 0.14360 0.14868 0.14973 0.14975 0.15767 0.15871 0.16591 0.18093 0.19377 0.21687 0.21885 0.22736 0.23462 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8.422481 2.445687 9.268766 0.000000 4.818301 6.441543 3.844805 7.570514 2.460918 8.059908 2.822881 8.422572 1.412467 9.268834 2.445636 9.586254 0.000000 5.323286 4.356102 7.019451 2.846366 8.139205 2.449655 8.799647 2.449653 8.799962 1.414504 9.973263 1.414500 9.973543 0.000000 5.323589 7.019979 4.356182 8.139680 2.846624 8.799886 2.449630 8.800122 2.449630 9.973400 1.414508 9.973609 1.414504 10.515811 0.000000 2.476574 1.103588 2.970227 2.174064 4.395293 3.423025 5.024425 2.704885 5.444840 4.602000 6.421328 4.095397 6.755773 4.873159 7.176421 0.000000 2.476564 1.103588 2.970192 2.174067 4.395291 2.704971 5.444718 3.422961 5.024571 4.095454 6.755685 4.601954 6.421458 4.873162 7.176444 1.801408 0.000000 2.476411 2.970231 1.103625 4.395373 2.173850 5.024278 3.422944 5.444639 2.704928 6.421179 4.601900 6.755569 4.095368 7.176173 4.873144 3.195232 2.639053 0.000000 2.476395 2.970160 1.103627 4.395325 2.173853 5.444498 2.705026 5.024347 3.422874 6.755455 4.095433 6.421234 4.601851 7.176143 4.873150 2.639016 3.195106 1.801149 0.000000 3.660462 2.747346 4.932839 2.177860 6.079152 1.096753 7.168242 3.436325 6.386082 2.178451 8.328399 3.919720 7.664675 3.442957 8.551012 3.749263 2.497145 4.648637 5.424899 0.000000 3.660435 4.933072 2.747345 6.079287 2.177840 7.168138 1.096786 6.385881 3.436236 8.328184 2.178431 7.664387 3.919657 8.550657 3.442961 4.648678 5.425065 3.749150 2.497229 7.265654 0.000000 3.660878 2.747344 4.933115 2.177857 6.079509 3.436324 6.386223 1.096753 7.168829 3.919721 7.664889 2.178453 8.328998 3.442956 8.551445 2.496978 3.749156 5.425119 4.648802 4.341747 5.826133 0.000000 3.660899 4.933419 2.747345 6.079754 2.177841 6.386210 3.436237 7.168788 1.096786 7.664798 3.919658 8.328869 2.178432 8.551238 3.442959 5.425299 4.648951 2.497049 3.749038 5.826253 4.341675 7.266376 0.000000 5.605205 4.720125 7.192503 3.450782 8.272387 2.176604 9.208650 3.918806 8.613112 1.095835 10.323889 3.439971 9.795703 2.180089 10.594994 5.552780 4.796022 7.069545 7.603189 2.506013 9.203706 5.015548 8.114344 0.000000 5.605347 7.192852 4.720081 8.272672 3.450885 9.208720 2.176515 8.613073 3.918707 10.323848 1.095831 9.795572 3.439952 10.594806 2.180120 7.069596 7.603364 5.552617 4.795945 9.203884 2.505908 8.114364 5.015481 11.108665 0.000000 5.605475 4.720125 7.192693 3.450781 8.272648 3.918806 8.613094 2.176604 9.209219 3.439973 9.795762 1.095835 10.324471 2.180086 10.595341 4.795937 5.552711 7.603347 7.069655 5.015548 8.114027 2.506015 9.204478 4.347470 10.222961 0.000000 5.605649 7.193088 4.720080 8.273014 3.450885 8.613229 3.918706 9.209306 2.176516 9.795816 3.439954 10.324472 1.095831 10.595274 2.180118 7.603509 7.069796 4.795847 5.552541 8.114284 5.015481 9.204598 2.505905 10.223082 4.347512 11.109422 0.000000 6.365474 5.451902 8.096720 3.942164 9.182118 3.443165 9.815408 3.443167 9.815734 2.181682 10.956094 2.181686 10.956389 1.095800 11.488734 5.948784 5.948786 8.258868 8.258843 4.348717 9.558558 4.348723 9.559160 2.513564 11.552476 2.513571 11.552974 0.000000 6.365826 8.097290 5.451982 9.182652 3.942422 9.815721 3.443150 9.815965 3.443152 10.956311 2.181713 10.956530 2.181712 11.488816 1.095801 8.259134 8.259163 5.948764 5.948769 9.558983 4.348732 9.559431 4.348732 11.552746 2.513655 11.553114 2.513658 12.437573 0.000000 1.8007668 0.1803664 0.1748301 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 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= 7503 NPrTT= 37484 LenC2= 6454 LenP2D= 20829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.15D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -938.849007193441 -938.942622532430 -0.093615338989 -939.099135536790 -0.156513004360 -939.099574769745 -0.000439232955 -939.103125185220 -0.003550415475 -939.103355914581 -0.000230729361 -939.103368583384 -0.000012668803 -939.103615615134 -0.000247031750 -939.103616191374 -0.000000576240 -939.103616114912 0.000000076462 -939.103616267223 -0.000000152311 -939.103616273945 -0.000000006722 -939.103616274547 -0.000000000602 -939.103616274569 -0.000000000022 -939.103616274576 -0.000000000008 -939.103616275 15 9.360957810783e+02 -4.104968869334e+03 1.278330892507e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63006197e-03 -5.15833855e-05 -5.78812559e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 1 1 -0.003229823 -0.000000554 0.043318608 -0.011647826 0.000025530 -0.023797278 0.019505505 0.000053809 -0.023343520 0.013238098 -0.000016353 -0.004933378 -0.026359253 -0.000023472 -0.012062255 -0.001423677 0.010969520 0.000959929 0.004999995 -0.013808578 0.002762855 -0.001633812 -0.010936035 0.001037210 0.005009860 0.013852206 0.002751823 -0.004789181 0.010334440 0.002506575 0.005309660 -0.011139173 0.002772747 -0.004691058 -0.010084734 0.002473670 0.005283952 0.010976367 0.002783779 -0.011951226 -0.000233410 0.006125909 0.011952777 0.000107914 0.006120838 0.001920236 -0.006075077 -0.003125884 0.001912142 0.006044981 -0.003104780 -0.001684470 0.006013910 -0.003264307 -0.001686170 -0.006047261 -0.003285902 0.004589752 0.004439845 -0.002109006 -0.004702827 -0.004415529 -0.002147415 0.004588154 -0.004438092 -0.002107812 -0.004674947 0.004382182 -0.002137306 -0.003034898 0.005729228 0.001417250 0.003142799 -0.005700261 0.001478909 -0.003058358 -0.005760673 0.001425544 0.003172000 0.005748646 0.001480265 -0.006098658 0.000000503 0.003013546 0.006041254 0.000000121 0.002989386 0.043318608 0.008869372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -939.116867757277 -939.116881914211 -0.000014156934 -939.116881281733 0.000000632477 -939.116882169939 -0.000000888205 -939.116882216567 -0.000000046628 -939.116882218223 -0.000000001656 -939.116882218495 -0.000000000272 -939.116882218497 -0.000000000002 -939.116882218 8 9.350347523579e+02 -4.067842507402e+03 1.260452264374e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626644. IVT= 125000 IEndB= 125000 NGot= 4160749568 MDV= 4009392433 LenX= 4009392433 LenY= 4009357396 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.070125 -9.927656 -9.927627 -9.920012 -9.920000 -9.906987 -9.906978 -9.906855 -9.906845 -9.906548 -9.906543 -9.906183 -9.906174 -9.906166 -9.906158 -7.670367 -5.694066 -5.689559 -5.678800 -0.781259 -0.778832 -0.729374 -0.703734 -0.674322 -0.674300 -0.661634 -0.617750 -0.563492 -0.546811 -0.546492 -0.523480 -0.517739 -0.460855 -0.457051 -0.420732 -0.413807 -0.412268 -0.407372 -0.382769 -0.375497 -0.374611 -0.373693 -0.363406 -0.355394 -0.347368 -0.326979 -0.313066 -0.308761 -0.299559 -0.298042 -0.296293 -0.276974 -0.226825 -0.226227 -0.224244 -0.213515 -0.182399 -0.054072 -0.038455 -0.037836 -0.036734 0.003659 0.046766 0.079318 0.094043 0.095026 0.099346 0.114832 0.130109 0.130190 0.134799 0.138434 0.140337 0.142760 0.146846 0.154442 0.155377 0.167691 0.173921 0.183078 0.214215 0.216156 0.216947 0.228837 0.251924 0.260674 0.262713 0.264134 0.267395 0.279446 0.289987 0.291484 0.297694 0.303741 0.307617 0.320513 0.333869 0.335126 0.335612 0.354948 0.359513 0.359585 0.359645 0.362112 0.366121 0.373315 0.386376 0.389114 0.396412 0.403697 0.410645 0.410993 0.418354 0.420351 0.435807 0.437073 0.441923 0.460074 0.475358 0.486560 0.500427 0.502775 0.522640 0.529072 0.605996 0.606370 0.611400 0.615345 0.625765 0.632803 0.635259 0.635758 0.666442 0.680428 0.681330 0.726442 0.727469 0.729489 0.752136 0.792666 0.814964 0.907190 0.908870 0.913839 0.919142 0.928349 0.942587 0.955445 0.984619 1.004553 1.020805 1.036218 1.050159 1.064347 1.098890 1.109008 1.145137 1.149343 1.159591 1.217128 1.222432 1.281375 1.294011 1.308188 1.344189 1.480028 1.482010 5.166095 5.168076 5.258971 7.359178 22.289359 22.339752 22.519982 22.527005 22.550822 22.552243 22.603880 22.622000 22.653743 22.662075 22.673806 22.674547 22.772196 22.776270 191.590151 121.096374 15.956524 15.956774 15.955502 15.956376 15.956319 15.956603 15.955049 15.955044 15.956463 15.956471 15.954882 15.955022 15.955752 15.955832 18.393668 17.453707 17.460540 17.474699 1.489313 1.483565 1.610300 1.532390 1.605463 1.605779 1.792754 1.559128 1.886928 1.428556 1.433960 1.459813 1.539493 1.007018 1.028958 1.164857 1.247898 1.335451 1.307858 1.228100 1.248411 1.199595 1.188755 1.232196 1.338901 1.227341 1.033362 1.104018 1.417814 1.357072 1.360049 1.476305 1.693039 1.132312 1.131119 1.240571 1.300277 1.827058 1.547705 1.359592 1.585408 1.394725 1.677323 2.120961 1.209497 1.150153 1.494271 1.257691 1.534516 1.119314 1.101086 1.266308 1.168553 1.274367 1.191614 1.206105 1.323508 1.289735 1.229941 1.341731 1.328412 0.778000 1.640997 0.842087 1.060346 1.455256 1.349765 1.161532 1.149587 1.246145 1.276678 1.132123 1.398384 1.322098 1.192626 1.214165 1.073634 1.352260 1.344262 2.026709 1.753061 1.994712 1.914148 1.532967 1.710931 1.874517 1.585070 1.744158 1.440462 1.608967 1.699114 1.888637 2.033742 1.694072 1.761287 2.080322 2.120331 2.387048 2.126776 1.952647 1.635838 1.885520 1.913669 2.472569 1.899427 2.133926 1.928873 2.140568 2.931032 3.077218 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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 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|28 H 1S|2S|29 H 1S|2S 0.74110 1.22727 0.97855 1.00846 1.07673 0.88979 1.78700 1.81276 1.79382 0.21331 0.20919 0.21240 0.54477 0.87708 0.63075 0.32776 0.95784 0.53379 1.17432 0.81414 0.71227 0.86488 0.83161 0.95475 0.86126 0.09215 0.33131 0.16980 1.17432 0.81414 0.71223 0.86495 0.83173 0.95474 0.86140 0.09206 0.33134 0.16980 1.17441 0.81402 0.75523 0.38713 0.85776 0.92033 0.80043 -0.07791 -0.22396 0.10412 1.17441 0.81402 0.75523 0.38712 0.85780 0.92030 0.80041 -0.07802 -0.22385 0.10417 1.17441 0.81406 0.75409 0.54700 0.88379 0.92681 0.79519 0.10306 0.16385 0.21593 1.17441 0.81406 0.75409 0.54701 0.88381 0.92678 0.79515 0.10303 0.16388 0.21593 1.17441 0.81406 0.75409 0.54700 0.88378 0.92681 0.79519 0.10306 0.16387 0.21596 1.17441 0.81406 0.75409 0.54701 0.88380 0.92678 0.79516 0.10302 0.16389 0.21598 1.17442 0.81416 0.75634 0.51541 0.88033 0.93200 0.79036 0.06884 0.09355 0.19554 1.17442 0.81416 0.75634 0.51539 0.88036 0.93200 0.79036 0.06880 0.09353 0.19557 1.17442 0.81416 0.75634 0.51541 0.88033 0.93200 0.79035 0.06887 0.09353 0.19552 1.17442 0.81416 0.75634 0.51539 0.88036 0.93200 0.79035 0.06885 0.09351 0.19554 1.17443 0.81418 0.75598 0.53069 0.89572 0.90927 0.79539 0.16933 -0.02989 0.22257 1.17443 0.81418 0.75598 0.53072 0.89574 0.90927 0.79536 0.16932 -0.02988 0.22258 0.51065 0.23197 0.51065 0.23197 0.51064 0.23198 0.51064 0.23198 0.51576 0.24941 0.51575 0.24946 0.51576 0.24942 0.51575 0.24947 0.51603 0.25787 0.51603 0.25787 0.51603 0.25787 0.51603 0.25787 0.51586 0.25543 0.51586 0.25543 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H 0.177620 -0.806492 -0.806714 0.488430 0.488419 -0.378181 -0.378147 -0.378221 -0.378192 -0.220940 -0.220922 -0.220938 -0.220920 -0.237674 -0.237706 0.257377 0.257381 0.257376 0.257378 0.234833 0.234792 0.234825 0.234784 0.226106 0.226106 0.226106 0.226106 0.228702 0.228707 0.00000 -3.32325852e-04 -1.78437704e-05 -5.78611664e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0008 0.0000 -1.4707 1.4707 -85.7883 -85.9976 -97.6863 0.0014 0.0003 -0.0005 4.0358 3.8265 -7.8622 0.0014 0.0003 -0.0005 0.1153 0.0013 -1.2789 0.0333 0.0030 67.5264 0.0397 0.0004 1.2125 -0.0130 -6915.0580 -569.3589 -402.0336 0.1308 -0.2149 0.0496 0.0037 -0.1145 0.0065 -1179.4821 -1346.4067 -171.4698 -0.0065 -0.0289 0.0046 0 -939.1168822 9.279E-9 6.056E-5 3.0005099,2.8448772,-5.8453871,0.0010329,0.0002071,-0.0003534 C01 [X(C14H14S1)] -0.0003323 -0.0000178 -0.5786117 @ -0.000062684 0.000000169 -0.000021076 -0.000141480 -0.000000283 0.000227955 0.000138881 -0.000000809 0.000046558 0.000015926 0.000000230 -0.000071258 0.000187734 0.000000978 0.000059253 0.000088860 -0.000056320 -0.000055962 -0.000193721 0.000054873 -0.000111614 0.000090064 0.000056870 -0.000056509 -0.000193057 -0.000056032 -0.000110971 -0.000026705 0.000024886 0.000030010 0.000050437 -0.000016887 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AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:29SCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000010867 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C14H14S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.2147999999999 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:29SCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16042.inp" -scrdir="/scratch/" chk=000010867-Freq.chk nprocshared=12 mem=21GB #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 000010867 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 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 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 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000228 0.000061 0.010811 0.004646 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.920101e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 933.2386172019 186 428 186 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:29SCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.918179 0.000000 1.917766 2.881415 0.000000 2.817297 1.509740 4.267516 0.000000 2.817119 4.267600 1.509562 5.529577 0.000000 3.614371 2.544854 5.103741 1.419240 6.290919 0.000000 3.614461 5.104095 2.544894 6.291179 1.419320 7.218907 0.000000 3.614608 2.544855 5.103892 1.419239 6.291113 2.442670 6.793316 0.000000 3.614722 5.104280 2.544892 6.291429 1.419318 6.793380 2.442556 7.219366 0.000000 4.817911 3.844787 6.440975 2.460752 7.569954 1.412513 8.422018 2.822976 8.059874 0.000000 4.818102 6.441393 3.844805 7.570302 2.460917 8.422125 1.412464 8.059903 2.822882 9.585801 0.000000 4.818089 3.844788 6.441095 2.460752 7.570116 2.822977 8.059748 1.412513 8.422481 2.445687 9.268767 0.000000 4.818301 6.441542 3.844805 7.570513 2.460917 8.059908 2.822881 8.422572 1.412467 9.268835 2.445635 9.586255 0.000000 5.323286 4.356103 7.019451 2.846366 8.139205 2.449656 8.799648 2.449653 8.799961 1.414504 9.973263 1.414500 9.973544 0.000000 5.323589 7.019979 4.356182 8.139680 2.846623 8.799886 2.449630 8.800123 2.449630 9.973401 1.414507 9.973609 1.414504 10.515812 0.000000 2.476574 1.103588 2.970226 2.174065 4.395293 3.423024 5.024425 2.704886 5.444839 4.602000 6.421328 4.095398 6.755773 4.873159 7.176421 0.000000 2.476565 1.103588 2.970192 2.174067 4.395291 2.704969 5.444718 3.422961 5.024571 4.095454 6.755686 4.601954 6.421458 4.873162 7.176444 1.801408 0.000000 2.476411 2.970230 1.103625 4.395372 2.173850 5.024277 3.422944 5.444639 2.704928 6.421179 4.601900 6.755569 4.095368 7.176173 4.873144 3.195232 2.639053 0.000000 2.476394 2.970160 1.103627 4.395324 2.173854 5.444497 2.705026 5.024347 3.422874 6.755455 4.095433 6.421234 4.601851 7.176143 4.873150 2.639015 3.195106 1.801149 0.000000 3.660462 2.747346 4.932839 2.177860 6.079152 1.096753 7.168242 3.436324 6.386081 2.178451 8.328399 3.919720 7.664675 3.442957 8.551012 3.749263 2.497144 4.648637 5.424899 0.000000 3.660434 4.933071 2.747344 6.079286 2.177840 7.168137 1.096787 6.385881 3.436236 8.328183 2.178432 7.664387 3.919658 8.550657 3.442961 4.648677 5.425065 3.749150 2.497228 7.265654 0.000000 3.660878 2.747345 4.933115 2.177857 6.079508 3.436324 6.386223 1.096754 7.168829 3.919720 7.664889 2.178453 8.328997 3.442956 8.551445 2.496979 3.749156 5.425119 4.648802 4.341747 5.826132 0.000000 3.660899 4.933419 2.747345 6.079754 2.177842 6.386210 3.436238 7.168788 1.096786 7.664798 3.919659 8.328869 2.178432 8.551238 3.442960 5.425299 4.648950 2.497049 3.749038 5.826253 4.341675 7.266376 0.000000 5.605205 4.720126 7.192504 3.450782 8.272387 2.176605 9.208651 3.918806 8.613111 1.095835 10.323889 3.439971 9.795704 2.180089 10.594994 5.552781 4.796022 7.069545 7.603189 2.506013 9.203706 5.015548 8.114344 0.000000 5.605347 7.192851 4.720081 8.272672 3.450885 9.208719 2.176515 8.613073 3.918707 10.323848 1.095831 9.795573 3.439951 10.594806 2.180119 7.069596 7.603364 5.552617 4.795945 9.203884 2.505909 8.114364 5.015482 11.108665 0.000000 5.605476 4.720126 7.192693 3.450781 8.272648 3.918807 8.613095 2.176604 9.209219 3.439972 9.795762 1.095835 10.324472 2.180086 10.595341 4.795937 5.552711 7.603347 7.069654 5.015548 8.114027 2.506015 9.204478 4.347470 10.222961 0.000000 5.605649 7.193088 4.720080 8.273014 3.450885 8.613229 3.918706 9.209306 2.176516 9.795817 3.439953 10.324473 1.095831 10.595274 2.180118 7.603509 7.069796 4.795846 5.552541 8.114285 5.015481 9.204598 2.505906 10.223083 4.347511 11.109423 0.000000 6.365475 5.451902 8.096719 3.942164 9.182118 3.443165 9.815408 3.443167 9.815734 2.181682 10.956094 2.181685 10.956389 1.095800 11.488735 5.948785 5.948785 8.258868 8.258843 4.348717 9.558558 4.348723 9.559160 2.513564 11.552476 2.513571 11.552974 0.000000 6.365826 8.097290 5.451982 9.182652 3.942422 9.815720 3.443150 9.815965 3.443152 10.956311 2.181712 10.956531 2.181712 11.488816 1.095801 8.259134 8.259163 5.948764 5.948769 9.558983 4.348732 9.559431 4.348732 11.552746 2.513655 11.553114 2.513658 12.437573 0.000000 C14H14S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.2147999999999 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,2,3,4,5,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3/rA:29SCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4;s5;s4;s5;s6;s7;s8;s9;s10s12;s11s13;s2;s2;s3;s3;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8007673 0.1803664 0.1748301 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= 7503 NPrTT= 37484 LenC2= 6454 LenP2D= 20829. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.15D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -938.881697753344 -938.958985867314 -0.077288113970 -939.106160112092 -0.147174244778 -939.108803764917 -0.002643652825 -939.116183448095 -0.007379683178 -939.116699143082 -0.000515694987 -939.116724911387 -0.000025768304 -939.116728542882 -0.000003631495 -939.116881539602 -0.000152996720 -939.116882141171 -0.000000601569 -939.116882107163 0.000000034008 -939.116882217021 -0.000000109858 -939.116882218432 -0.000000001411 -939.116882218604 -0.000000000172 -939.116882218604 0.000000000000 -939.116882218631 -0.000000000027 -939.116882219 16 9.350347530675e+02 -4.067842541859e+03 1.260452289371e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627696. IVT= 126052 IEndB= 126052 NGot= 2818572288 MDV= 2667214101 LenX= 2667214101 LenY= 2667179064 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= 17391 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510331. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.17D-15 1.11D-09 XBig12= 4.34D+02 1.37D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.17D-15 1.11D-09 XBig12= 7.30D+01 2.35D+00. 87 vectors produced by pass 2 Test12= 8.17D-15 1.11D-09 XBig12= 3.01D-01 8.17D-02. 87 vectors produced by pass 3 Test12= 8.17D-15 1.11D-09 XBig12= 5.63D-05 1.97D-03. 60 vectors produced by pass 4 Test12= 8.17D-15 1.11D-09 XBig12= 1.99D-08 1.47D-05. 6 vectors produced by pass 5 Test12= 8.17D-15 1.11D-09 XBig12= 2.00D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 8.17D-15 1.11D-09 XBig12= 9.02D-16 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 417 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.207 -0.008 155.750 -0.006 -0.002 103.793 394.501 -0.021 328.912 -0.020 -0.005 188.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1073.800S 2017-04-16T23:30:22.000+02:00 -88.07012 -9.92766 -9.92763 -9.92001 -9.92000 -9.90699 -9.90698 -9.90685 -9.90684 -9.90655 -9.90654 -9.90618 -9.90617 -9.90617 -9.90616 -7.67037 -5.69407 -5.68956 -5.67880 -0.78126 -0.77883 -0.72937 -0.70373 -0.67432 -0.67430 -0.66163 -0.61775 -0.56349 -0.54681 -0.54649 -0.52348 -0.51774 -0.46085 -0.45705 -0.42073 -0.41381 -0.41227 -0.40737 -0.38277 -0.37550 -0.37461 -0.37369 -0.36341 -0.35539 -0.34737 -0.32698 -0.31307 -0.30876 -0.29956 -0.29804 -0.29629 -0.27697 -0.22682 -0.22623 -0.22424 -0.21352 -0.18240 -0.05407 -0.03845 -0.03784 -0.03673 0.00366 0.04677 0.07932 0.09404 0.09503 0.09935 0.11483 0.13011 0.13019 0.13480 0.13843 0.14034 0.14276 0.14685 0.15444 0.15538 0.16769 0.17392 0.18308 0.21421 0.21616 0.21695 0.22884 0.25192 0.26067 0.26271 0.26413 0.26740 0.27945 0.28999 0.29148 0.29769 0.30374 0.30762 0.32051 0.33387 0.33513 0.33561 0.35495 0.35951 0.35958 0.35964 0.36211 0.36612 0.37331 0.38638 0.38911 0.39641 0.40370 0.41064 0.41099 0.41835 0.42035 0.43581 0.43707 0.44192 0.46007 0.47536 0.48656 0.50043 0.50278 0.52264 0.52907 0.60600 0.60637 0.61140 0.61535 0.62577 0.63280 0.63526 0.63576 0.66644 0.68043 0.68133 0.72644 0.72747 0.72949 0.75214 0.79267 0.81496 0.90719 0.90887 0.91384 0.91914 0.92835 0.94259 0.95544 0.98462 1.00455 1.02080 1.03622 1.05016 1.06435 1.09889 1.10901 1.14514 1.14934 1.15959 1.21713 1.22243 1.28138 1.29401 1.30819 1.34419 1.48003 1.48201 5.16610 5.16808 5.25897 7.35918 22.28936 22.33975 22.51998 22.52700 22.55082 22.55224 22.60388 22.62200 22.65374 22.66207 22.67381 22.67455 22.77220 22.77627 191.59015 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 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 H H 0.177620 -0.806492 -0.806714 0.488430 0.488419 -0.378182 -0.378147 -0.378221 -0.378192 -0.220940 -0.220922 -0.220938 -0.220920 -0.237674 -0.237706 0.257377 0.257381 0.257376 0.257378 0.234833 0.234792 0.234824 0.234784 0.226106 0.226106 0.226107 0.226106 0.228702 0.228707 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 0.177620 -0.291734 -0.291959 0.488430 0.488419 -0.143349 -0.143355 -0.143397 -0.143408 0.005166 0.005184 0.005168 0.005186 -0.008972 -0.009000 0.00000 -3.32763523e-04 1.75036910e-05 5.78610178e-01 2.56207466e+02 -7.52855574e-03 1.55750277e+02 -5.57007587e-03 -2.08029285e-03 1.03793077e+02 -11.1067 -7.4690 -0.0018 0.0002 0.0020 2.2591 13.1154 17.5188 30.0170 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 0.9703 11.3765 29.5681 38.4394 55.0319 103.5455 143.3078 215.3187 275.9428 325.5807 325.7730 402.5666 402.7058 470.0340 473.5127 547.1763 560.7270 617.1957 617.3288 640.6742 671.2841 699.9086 701.5278 772.4594 778.9323 797.2423 819.2624 850.4017 850.8280 876.9064 909.5970 922.0445 925.4987 975.6124 975.8132 989.5900 989.7319 994.3506 994.4716 1026.6893 1027.0442 1067.3461 1072.9911 1119.6889 1129.6191 1172.3397 1172.3621 1186.8457 1187.6059 1209.0807 1222.2536 1222.5263 1262.9507 1325.0333 1325.4950 1385.2813 1385.7928 1439.8857 1440.3449 1456.4103 1463.1307 1484.1166 1484.1697 1593.4733 1593.8972 1613.5068 1613.9422 3006.7818 3010.2422 3076.0671 3081.8102 3120.1964 3120.3176 3122.3723 3122.6146 3135.2857 3135.4543 3146.8018 3146.8993 3163.6678 3163.8193 4.3919 3.6712 3.4607 5.7566 6.6006 5.5282 6.6433 4.6904 5.6067 2.2953 2.3350 2.7987 2.8013 3.5888 4.0632 5.1676 5.7407 6.3302 6.3424 4.8055 4.7903 1.7145 1.5722 1.9628 2.3577 4.5031 3.7078 1.2505 1.2498 1.4466 1.5201 1.4348 1.4894 1.3914 1.3911 5.5991 5.5158 1.3501 1.3559 2.1988 2.1846 1.4636 1.5043 1.1098 1.0888 1.0514 1.0514 1.1130 1.1121 1.1557 2.7160 2.8345 1.3296 1.2775 1.2765 8.7318 8.5646 2.2072 2.2057 1.1112 1.1157 2.3590 2.3608 6.0977 6.0910 6.1386 6.1649 1.0562 1.0568 1.1087 1.1087 1.0850 1.0849 1.0880 1.0880 1.0919 1.0920 1.0964 1.0964 1.1017 1.1017 0.0000 0.0003 0.0018 0.0050 0.0118 0.0349 0.0804 0.1281 0.2515 0.1434 0.1460 0.2672 0.2677 0.4672 0.5368 0.9116 1.0635 1.4207 1.4241 1.1622 1.2718 0.4949 0.4559 0.6901 0.8428 1.6863 1.4663 0.5328 0.5331 0.6554 0.7410 0.7187 0.7516 0.7803 0.7804 3.2306 3.1834 0.7865 0.7901 1.3656 1.3577 0.9824 1.0204 0.8198 0.8186 0.8513 0.8514 0.9237 0.9242 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