Gaussian 09 GINC-KIMIK2078 CBGUSER 000271221 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.2147999999999 0 1 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22969.inp" -scrdir="/scratch/" chk=000271221.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000271221 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 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 3 4 16 5 7 6 8 6 9 10 11 17 12 18 13 19 14 20 13 21 14 22 23 24 25 26 27 1.8145 1.8036 1.5089 1.5089 1.1162 1.4308 1.3839 1.4308 1.3839 1.4705 1.3864 1.3864 1.4081 1.0884 1.4081 1.0884 1.4071 1.0869 1.4071 1.0869 1.3944 1.0891 1.3944 1.0891 1.0889 1.0889 1.0969 1.0974 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 25 25 26 1 2 2 2 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 15 15 15 15 15 15 15 3 4 16 4 16 16 5 7 7 6 8 8 6 9 9 5 10 10 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 103.9798 111.306 111.3004 106.3332 103.4223 112.3034 112.3042 109.997 129.3037 120.699 109.9964 129.3042 120.6992 108.292 120.5857 131.122 108.2922 120.5856 131.1218 118.3741 121.1876 120.4369 118.374 121.1876 120.437 118.415 121.093 120.4919 118.415 121.0929 120.4919 121.0006 119.1524 119.847 121.0007 119.1524 119.8469 120.9255 119.2426 119.8319 120.9254 119.2427 119.8319 111.7128 107.8625 111.7122 108.5366 108.3892 108.5342 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D69 D70 15 15 15 2 2 2 1 1 4 4 16 16 1 1 3 3 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 1 1 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 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 2 2 2 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 3 4 16 25 26 27 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 17 11 17 5 10 5 10 12 18 12 18 4 10 4 10 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 24 -57.3828 57.4192 -179.983 -60.7962 -179.9954 60.8086 119.4864 -60.7185 -0.1127 179.6824 -121.4197 58.3753 -119.4896 60.7145 0.1134 -179.6826 121.4199 -58.376 0.0729 179.8944 -179.7427 0.0788 -179.8688 0.5604 -0.0928 -179.6636 -0.0746 -179.8984 179.7417 -0.082 179.8723 -0.5572 0.0954 179.6659 0.0011 179.7997 -179.7949 0.0037 -0.0186 -179.8973 179.7564 -0.1223 0.0206 179.8992 -179.7573 0.1213 0.0504 -179.9616 179.6246 -0.3875 -0.0511 179.9607 -179.625 0.3868 -0.0239 -179.946 179.8555 -0.0666 0.0238 179.9457 -179.8556 0.0663 0.0083 179.93 -179.9795 -0.0579 -0.0089 -179.9303 179.9792 0.0578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 162 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= 6582 LenP2D= 22350. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.30D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00695 0.00737 0.01342 0.01530 0.01572 0.01705 0.01819 0.02042 0.02046 0.02082 0.02083 0.02085 0.02091 0.02137 0.02153 0.02167 0.02186 0.02194 0.02326 0.05188 0.06506 0.07146 0.09873 0.10334 0.11151 0.14231 0.15797 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16006 0.16068 0.16338 0.20072 0.21994 0.22001 0.22605 0.22660 0.22833 0.24306 0.24526 0.24999 0.25128 0.25951 0.30141 0.30781 0.32074 0.34000 0.34025 0.34253 0.34813 0.34917 0.34926 0.34937 0.34983 0.34996 0.35041 0.35170 0.35246 0.36201 0.39117 0.41606 0.41623 0.43431 0.43490 0.45102 0.45617 0.46883 0.46897 0.47890 0.48232 RFO step: Lambda=-4.57125565D-08. 1 2 0.00039945 0.00000007 0.00000013 0.00000012 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 D69 D70 3.61812 3.55680 2.87815 2.87805 2.09075 2.69879 2.65459 2.69885 2.65461 2.79296 2.66799 2.66797 2.67942 2.07017 2.67945 2.07020 2.67420 2.07090 2.67423 2.07092 2.67931 2.07062 2.67928 2.07063 2.07088 2.07087 2.08035 2.08104 2.08030 1.73824 1.99414 1.99451 1.76783 1.80009 1.95722 1.95714 1.91799 2.25667 2.10852 1.91792 2.25688 2.10838 1.89430 2.10079 2.28807 1.89443 2.10089 2.28785 2.07320 2.10225 2.10763 2.07324 2.10233 2.10752 2.07291 2.11172 2.09856 2.07293 2.11168 2.09857 2.10390 2.09158 2.08771 2.10397 2.09152 2.08769 2.10702 2.08993 2.08623 2.10693 2.08998 2.08627 1.92046 1.85193 1.92057 1.91952 1.93037 1.91952 -1.03579 1.03192 3.13970 -1.06601 3.14130 1.06538 2.18428 -0.96059 0.00912 -3.13575 -2.10001 1.03831 -2.18418 0.96131 -0.00926 3.13623 2.09992 -1.03778 -0.00584 3.13016 3.13870 -0.00848 -3.12991 0.02704 0.00810 -3.11814 0.00621 -3.12946 -3.13890 0.00862 3.12905 -0.02760 -0.00827 3.11826 -0.00023 3.13458 -3.13542 -0.00061 0.00316 -3.13737 3.13772 -0.00281 -0.00314 3.13723 -3.13728 0.00309 -0.00264 3.14156 3.12354 -0.01544 0.00270 -3.14143 -3.12379 0.01526 0.00226 3.14089 -3.14038 -0.00176 -0.00240 -3.14102 3.14040 0.00178 -0.00256 -3.14119 3.13642 -0.00221 0.00266 3.14129 -3.13640 0.00223 0.00007 -0.00005 0.00004 0.00003 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 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 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00027 0.00009 0.00008 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00004 0.00003 0.00009 0.00005 0.00004 0.00005 -0.00004 -0.00004 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 -0.00003 0.00004 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00013 0.00005 0.00013 -0.00009 -0.00012 -0.00009 0.00034 0.00034 0.00034 -0.00001 0.00000 0.00001 -0.00007 -0.00004 -0.00011 -0.00008 0.00000 0.00003 0.00007 0.00002 0.00012 0.00008 0.00001 -0.00003 0.00007 0.00004 0.00004 0.00002 -0.00007 -0.00002 -0.00003 0.00001 -0.00008 -0.00005 -0.00004 -0.00001 0.00008 0.00004 0.00003 -0.00001 0.00001 -0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00004 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00034 0.00003 0.00004 0.00004 -0.00005 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00002 0.00002 0.00003 0.00000 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00011 -0.00012 -0.00018 -0.00004 0.00024 0.00024 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00007 -0.00008 0.00001 0.00008 -0.00008 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00005 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00006 0.00002 -0.00009 0.00002 0.00001 0.00003 0.00000 0.00017 -0.00006 0.00005 -0.00005 -0.00003 0.00001 -0.00042 -0.00041 -0.00018 -0.00017 -0.00057 -0.00056 0.00040 0.00040 0.00017 0.00016 0.00055 0.00055 0.00013 0.00013 0.00012 0.00012 0.00002 -0.00006 0.00003 -0.00005 -0.00010 -0.00012 -0.00009 -0.00011 -0.00003 0.00005 -0.00003 0.00005 -0.00002 0.00000 -0.00002 0.00000 -0.00014 -0.00004 -0.00014 -0.00004 0.00013 0.00005 0.00011 0.00003 -0.00016 -0.00011 -0.00008 -0.00004 0.00016 0.00012 0.00008 0.00003 0.00001 0.00013 -0.00008 0.00004 -0.00001 -0.00013 0.00007 -0.00005 0.00014 0.00002 0.00010 -0.00002 -0.00014 -0.00002 -0.00010 0.00002 0.00022 -0.00024 0.00013 0.00012 -0.00008 -0.00007 -0.00001 -0.00007 -0.00001 0.00001 0.00002 0.00002 0.00007 0.00002 0.00007 0.00002 0.00004 0.00003 0.00004 0.00003 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00004 0.00003 0.00004 0.00007 -0.00007 -0.00008 -0.00014 -0.00008 0.00020 0.00019 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00001 0.00002 -0.00003 0.00002 0.00012 -0.00014 0.00002 0.00012 -0.00014 0.00002 0.00004 -0.00006 0.00002 0.00005 -0.00006 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 0.00009 -0.00004 -0.00006 0.00009 -0.00004 -0.00005 0.00009 0.00015 -0.00003 0.00015 -0.00008 -0.00009 -0.00009 0.00050 0.00028 0.00039 -0.00006 -0.00003 0.00001 -0.00049 -0.00045 -0.00029 -0.00025 -0.00057 -0.00053 0.00047 0.00043 0.00028 0.00024 0.00057 0.00052 0.00020 0.00017 0.00016 0.00014 -0.00005 -0.00009 -0.00001 -0.00004 -0.00018 -0.00017 -0.00014 -0.00013 0.00005 0.00009 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00000 -0.00014 -0.00007 -0.00017 -0.00010 0.00013 0.00007 0.00014 0.00008 -0.00012 -0.00009 -0.00008 -0.00006 0.00012 0.00009 0.00008 0.00005 0.00001 0.00010 -0.00006 0.00003 -0.00001 -0.00009 0.00005 -0.00004 0.00012 0.00003 0.00009 0.00001 -0.00012 -0.00003 -0.00009 -0.00001 3.61834 3.55656 2.87827 2.87817 2.09066 2.69872 2.65458 2.69878 2.65461 2.79297 2.66801 2.66798 2.67949 2.07019 2.67952 2.07021 2.67424 2.07093 2.67428 2.07095 2.67933 2.07063 2.67930 2.07064 2.07089 2.07089 2.08038 2.08107 2.08034 1.73831 1.99407 1.99443 1.76769 1.80001 1.95742 1.95733 1.91802 2.25666 2.10851 1.91795 2.25686 2.10838 1.89432 2.10082 2.28803 1.89444 2.10091 2.28782 2.07322 2.10237 2.10749 2.07325 2.10245 2.10738 2.07293 2.11176 2.09850 2.07295 2.11173 2.09851 2.10389 2.09150 2.08780 2.10396 2.09144 2.08778 2.10698 2.08987 2.08632 2.10689 2.08993 2.08636 1.92061 1.85190 1.92071 1.91944 1.93028 1.91943 -1.03529 1.03220 3.14009 -1.06608 3.14127 1.06539 2.18379 -0.96104 0.00882 -3.13600 -2.10058 1.03778 -2.18371 0.96173 -0.00898 3.13647 2.10048 -1.03726 -0.00564 3.13034 3.13887 -0.00834 -3.12996 0.02696 0.00809 -3.11818 0.00603 -3.12963 -3.13903 0.00850 3.12910 -0.02751 -0.00827 3.11830 -0.00024 3.13455 -3.13540 -0.00061 0.00302 -3.13743 3.13755 -0.00291 -0.00301 3.13730 -3.13714 0.00318 -0.00276 3.14147 3.12346 -0.01549 0.00282 -3.14134 -3.12371 0.01532 0.00228 3.14099 -3.14044 -0.00173 -0.00241 -3.14111 3.14045 0.00175 -0.00245 -3.14116 3.13651 -0.00220 0.00255 3.14125 -3.13649 0.00222 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000012 0.001437 0.000399 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.787391e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 15 2 15 3 4 16 5 7 6 8 6 9 10 11 17 12 18 13 19 14 20 13 21 14 22 23 24 25 26 27 1.9146 1.8822 1.523 1.523 1.1064 1.4281 1.4047 1.4282 1.4048 1.478 1.4118 1.4118 1.4179 1.0955 1.4179 1.0955 1.4151 1.0959 1.4151 1.0959 1.4178 1.0957 1.4178 1.0957 1.0959 1.0959 1.1009 1.1012 1.1008 -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 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 3 3 4 2 2 5 2 2 6 3 3 6 4 4 5 3 3 11 4 4 12 5 5 13 6 6 14 7 7 13 8 8 14 9 9 11 10 10 12 1 1 1 25 25 26 1 2 2 2 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 15 15 15 15 15 15 15 3 4 16 4 16 16 5 7 7 6 8 8 6 9 9 5 10 10 11 17 17 12 18 18 13 19 19 14 20 20 13 21 21 14 22 22 11 23 23 12 24 24 25 26 27 26 27 27 99.5938 114.2558 114.2768 101.2892 103.1374 112.1405 112.1359 109.8929 129.2978 120.809 109.8886 129.3098 120.8013 108.5356 120.3666 131.0968 108.5426 120.3721 131.0842 118.7858 120.45 120.7583 118.7878 120.4546 120.7519 118.7689 120.9924 120.2386 118.77 120.9905 120.2394 120.5444 119.8386 119.6168 120.5488 119.8352 119.6159 120.7234 119.7441 119.5323 120.718 119.7472 119.5346 110.0342 106.1076 110.0403 109.9806 110.602 109.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 15 15 15 2 2 2 1 1 4 4 16 16 1 1 3 3 16 16 2 2 7 7 2 2 5 5 2 2 8 8 2 2 6 6 3 3 9 9 3 3 6 6 4 4 5 5 3 3 17 17 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 1 1 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 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 2 2 2 15 15 15 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 8 8 8 8 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 3 4 16 25 26 27 5 7 5 7 5 7 6 8 6 8 6 8 6 9 6 9 11 17 11 17 5 10 5 10 12 18 12 18 4 10 4 10 13 19 13 19 14 20 14 20 13 21 13 21 14 22 14 22 11 23 11 23 12 24 12 24 9 23 9 23 10 24 10 -59.3462 59.1245 179.8916 -61.0781 179.9831 61.0415 125.15 -55.0376 0.5223 -179.6653 -120.3215 59.4909 -125.1445 55.0788 -0.5305 179.6928 120.3164 -59.4602 -0.3345 179.3451 179.8345 -0.4859 -179.3307 1.5494 0.4639 -178.656 0.3557 -179.3047 -179.8455 0.4941 179.2814 -1.5815 -0.4741 178.663 -0.0132 179.5981 -179.6464 -0.0351 0.181 -179.7579 179.7779 -0.161 -0.1802 179.7501 -179.753 0.1772 -0.1512 179.9984 178.9658 -0.8845 0.1546 -179.991 -178.9799 0.8745 0.1298 179.9598 -179.9308 -0.1007 -0.1376 -179.9671 179.9316 0.1021 -0.1468 -179.9772 179.7039 -0.1265 0.1526 179.9824 -179.7022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.814454 0.000000 2.749261 1.508863 0.000000 2.749184 1.508880 2.368617 0.000000 3.736942 2.408392 1.430787 2.351629 0.000000 3.736899 2.408396 2.351626 1.430785 1.470479 0.000000 3.391790 2.614843 1.383944 3.732097 2.446278 3.666374 0.000000 3.391653 2.614862 3.732096 1.383942 3.666376 2.446277 5.071840 0.000000 4.923978 3.722068 2.447040 3.713544 1.386421 2.601160 2.842780 4.978797 0.000000 4.923885 3.722074 3.713541 2.447037 2.601158 1.386420 4.978795 2.842778 3.294075 0.000000 4.667321 3.852828 2.397936 4.703213 2.783567 4.232150 1.408069 6.085673 2.437434 5.357916 0.000000 4.667160 3.852843 4.703208 2.397932 4.232148 2.783565 6.085671 1.408067 5.357915 2.437432 6.911249 0.000000 5.294964 4.276577 2.784033 4.696359 2.399747 3.826167 2.439169 6.048160 1.407116 4.676975 1.394409 6.609381 0.000000 5.294822 4.276589 4.696356 2.784029 3.826165 2.399746 6.048158 2.439168 4.676975 1.407115 6.609382 1.394409 6.039364 0.000000 1.803607 2.850686 3.196566 3.196873 3.668724 3.668876 3.856171 3.856712 4.616956 4.617186 4.761721 4.762272 5.083173 5.083589 0.000000 2.382680 1.116171 2.191076 2.191100 3.191649 3.191662 2.990735 2.990772 4.434530 4.434564 4.290313 4.290360 4.865051 4.865100 3.812375 0.000000 3.309032 2.912972 2.158725 4.281761 3.441448 4.509127 1.088440 5.519335 3.931170 5.871106 2.172592 6.679589 3.423786 6.825387 4.086707 3.031428 0.000000 3.308893 2.912990 4.281760 2.158724 4.509129 3.441447 5.519335 1.088441 5.871108 3.931169 6.679591 2.172592 6.825389 3.423786 4.087324 3.031454 5.772729 0.000000 5.783058 4.566269 3.440364 4.250382 2.158714 2.920193 3.929689 5.364865 1.086934 3.137689 3.421375 5.466525 2.171067 4.538448 5.301697 5.298847 5.018058 6.353238 0.000000 5.782977 4.566271 4.250378 3.440361 2.920188 2.158713 5.364862 3.929687 3.137687 1.086933 5.466525 3.421373 4.538447 2.171066 5.301820 5.298879 6.353234 5.018057 2.630074 0.000000 5.398099 4.759720 3.382979 5.733067 3.872626 5.319523 2.159369 7.108890 3.421009 6.441842 1.089102 7.981011 2.154564 7.698479 5.527195 5.090203 2.490041 7.642846 4.316335 6.512991 0.000000 5.397919 4.759736 5.733064 3.382975 5.319521 3.872624 7.108888 2.159367 6.441841 3.421006 7.981011 1.089102 7.698478 2.154563 5.527819 5.090255 7.642845 2.490041 6.512991 4.316333 9.044732 0.000000 6.344575 5.364335 3.872896 5.722986 3.385359 4.741539 3.422265 7.051690 2.159341 5.417794 2.154254 7.512786 1.088923 6.815567 6.014862 5.937928 4.317822 7.868375 2.490630 5.090790 2.478132 8.598439 0.000000 6.344421 5.364346 5.722984 3.872893 4.741538 3.385359 7.051688 3.422263 5.417794 2.159341 7.512788 2.154254 6.815568 1.088923 6.015283 5.937982 7.868373 4.317822 5.090792 2.490630 8.598440 2.478130 7.495195 0.000000 2.433132 3.065667 3.520812 2.860912 3.618647 3.237292 4.453540 3.288842 4.607844 3.921084 5.282509 3.951774 5.347294 4.225523 1.096936 4.082431 4.859185 3.653529 5.109254 4.628980 6.161175 4.677430 6.260062 5.085381 0.000000 2.381523 3.810309 4.206926 4.207092 4.745039 4.745116 4.692084 4.692397 5.620566 5.620667 5.573413 5.573721 5.980152 5.980362 1.097445 4.666135 4.758305 4.758696 6.291748 6.291779 6.220220 6.220584 6.859219 6.859430 1.781312 0.000000 2.433126 3.065770 2.860704 3.521513 3.237573 3.619397 3.288074 4.454440 3.921250 4.608779 3.951064 5.283580 4.225230 5.348378 1.096937 4.082370 3.652494 4.859996 4.629386 5.110119 4.676517 6.162286 5.085091 6.261193 1.779251 1.781286 0.000000 0.7962182 0.5283247 0.3599554 -9.91103 -9.90544 -9.90543 -9.90526 -9.90494 -9.90493 -9.90450 -9.90450 -9.90383 -9.90382 -7.67405 -5.69766 -5.69200 -5.68228 -0.82274 -0.77662 -0.75290 -0.71527 -0.69255 -0.68032 -0.65291 -0.63471 -0.58429 -0.56051 -0.53281 -0.52174 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AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.914626 0.000000 2.895062 1.523049 0.000000 2.895359 1.523000 2.386135 0.000000 3.919800 2.416501 1.428137 2.359355 0.000000 3.919964 2.416422 2.359227 1.428168 1.477969 0.000000 3.505651 2.646339 1.404749 3.770619 2.463317 3.694825 0.000000 3.506626 2.646436 3.770677 1.404762 3.694894 2.463261 5.131500 0.000000 5.134683 3.755012 2.464038 3.745307 1.411842 2.630770 2.861391 5.029479 0.000000 5.135237 3.754957 3.745126 2.464120 2.630625 1.411827 5.029357 2.861375 3.333827 0.000000 4.818346 3.895907 2.429394 4.752973 2.819038 4.275951 1.417889 6.156316 2.462303 5.420262 0.000000 4.819531 3.895964 4.752936 2.429442 4.275907 2.818952 6.156259 1.417903 5.420291 2.462242 6.993948 0.000000 5.493431 4.321931 2.814895 4.741002 2.432901 3.864351 2.462511 6.112346 1.415126 4.725998 1.417827 6.683212 0.000000 5.494491 4.321999 4.740947 2.815046 3.864302 2.432917 6.112311 2.462566 4.726041 1.415143 6.683247 1.417816 6.098892 0.000000 1.882175 2.899926 3.299987 3.297775 3.833719 3.832648 3.936552 3.933063 4.819790 4.818311 4.893184 4.889782 5.269591 5.267146 0.000000 2.391489 1.106375 2.194054 2.193953 3.182529 3.182383 3.017967 3.017865 4.448348 4.448061 4.323091 4.322822 4.895063 4.894780 3.824388 0.000000 3.342200 2.934056 2.175587 4.313732 3.457759 4.533214 1.095486 5.571383 3.956767 5.919613 2.190718 6.743119 3.458153 6.886555 4.092997 3.061633 0.000000 3.343511 2.934356 4.314005 2.175660 4.533432 3.457778 5.571577 1.095501 5.919856 3.956768 6.743342 2.190675 6.886728 3.458164 4.089264 3.061753 5.815314 0.000000 6.011488 4.603725 3.463484 4.282892 2.188064 2.952807 3.957248 5.413715 1.095875 3.172984 3.454456 5.525801 2.183003 4.581095 5.528975 5.315733 5.052617 6.402882 0.000000 6.011915 4.603609 4.282602 3.463545 2.952534 2.188038 5.413499 3.957241 3.172834 1.095884 5.525668 3.454425 4.580941 2.183033 5.528143 5.315383 6.402580 5.052627 2.659526 0.000000 5.536085 4.812867 3.424402 5.791759 3.914697 5.370159 2.181069 7.188706 3.449586 6.510168 1.095727 8.071560 2.178617 7.778950 5.645710 5.137801 2.523387 7.716310 4.351908 6.576907 0.000000 5.537453 4.812928 5.791735 3.424423 5.370121 3.914616 7.188653 2.181047 6.510201 3.449545 8.071563 1.095731 7.778920 2.178600 5.641900 5.137488 7.716085 2.523246 6.577043 4.351908 9.143545 0.000000 6.552293 5.416738 3.910680 5.775043 3.428209 4.789297 3.450180 7.122925 2.177676 5.474531 2.177814 7.593966 1.095863 6.881381 6.215743 5.974449 4.357737 7.937107 2.510705 5.140890 2.499499 8.685602 0.000000 6.553477 5.416800 5.774967 3.910826 4.789221 3.428236 7.122877 3.450234 5.474545 2.177721 7.593987 2.177826 6.881366 1.095859 6.213346 5.974100 7.936930 4.357723 5.141012 2.510787 8.685619 2.499511 7.567339 0.000000 2.484790 3.064851 3.585158 2.917895 3.761102 3.385114 4.507877 3.315524 4.799066 4.119987 5.396244 4.050875 5.518366 4.401398 1.100872 4.050601 4.847437 3.595391 5.334430 4.860725 6.266156 4.759094 6.452393 5.280879 0.000000 2.430108 3.868088 4.316708 4.315185 4.916206 4.915494 4.780397 4.777988 5.837011 5.836146 5.716092 5.713837 6.182839 6.181361 1.101236 4.682254 4.768750 4.766062 6.538161 6.537777 6.350357 6.347756 7.080938 7.079540 1.803647 0.000000 2.484857 3.064578 2.919947 3.581252 3.384290 3.757290 3.320581 4.502840 4.119691 4.794222 4.055380 5.390401 4.403423 5.512703 1.100848 4.051335 3.601735 4.843021 4.859044 5.330019 4.764633 6.260060 5.282753 6.446536 1.810153 1.803624 0.000000 0.7409309 0.5197634 0.3429822 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= 178 178 178 178 178 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 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= 6564 LenP2D= 22190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.50D-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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -937.702902784092 -937.783291107175 -0.080388323083 -937.921917227641 -0.138626120467 -937.921781330735 0.000135896906 -937.930727131881 -0.008945801146 -937.931613130766 -0.000885998885 -937.931629358484 -0.000016227718 -937.931634188571 -0.000004830087 -937.931696153994 -0.000061965423 -937.931696317206 -0.000000163212 -937.931696281792 0.000000035414 -937.931696553248 -0.000000271456 -937.931696566387 -0.000000013138 -937.931696566731 -0.000000000344 -937.931696566763 -0.000000000032 -937.931696566801 -0.000000000038 -937.931696567 16 9.347392283751e+02 -4.257554111963e+03 1.355814472677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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. -2.82180376e-03 -4.89995102e-01 -2.90445266e-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 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 0.000467955 0.053027075 0.012040181 -0.000273732 -0.016983262 0.012197646 0.008796057 -0.013126198 0.002831901 -0.009149413 -0.012906217 0.002690582 0.009762206 0.013979465 0.005036001 -0.009537629 0.014204990 0.004866077 -0.007039462 0.005130991 0.002111855 0.007114792 0.004978773 0.002226613 -0.005786999 -0.009280714 -0.003752080 0.005629620 -0.009403869 -0.003640942 -0.010650390 0.008634474 0.003075029 0.010769381 0.008392639 0.003269330 -0.001422243 -0.013145154 -0.004748169 0.001244061 -0.013183029 -0.004722873 0.000002250 -0.014318707 -0.021022970 0.000087757 0.001626820 -0.007827211 -0.000945253 0.004477408 0.001194606 0.001036152 0.004457970 0.001216335 0.001214868 -0.005570858 -0.002108569 -0.001298533 -0.005547150 -0.002133808 -0.004741973 0.000252998 0.000085985 0.004745892 0.000151951 0.000169889 -0.003693836 -0.002900882 -0.001184808 0.003650098 -0.002978058 -0.001119842 0.003764106 -0.001753519 -0.000698575 0.000034064 0.003458515 0.000701672 -0.003779796 -0.001676454 -0.000753855 0.053027075 0.009114481 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -937.942425481608 -937.942458455089 -0.000032973481 -937.942458719222 -0.000000264133 -937.942546887267 -0.000088168045 -937.942546822993 0.000000064274 -937.942547147818 -0.000000324825 -937.942547277267 -0.000000129449 -937.942547287023 -0.000000009756 -937.942547287411 -0.000000000388 -937.942547287577 -0.000000000166 -937.942547287567 0.000000000010 -937.942547287599 -0.000000000032 -937.942547288 12 9.339623687976e+02 -4.219480263968e+03 1.337251912353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 402653184 MDV= 263863494 LenX= 263863494 LenY= 263829929 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. (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 -88.075875 -9.942603 -9.916453 -9.916309 -9.915734 -9.915708 -9.910514 -9.910490 -9.910467 -9.910147 -9.910132 -9.909415 -9.909396 -9.908602 -9.908574 -7.676267 -5.699886 -5.695264 -5.684785 -0.815149 -0.770223 -0.738399 -0.707617 -0.684451 -0.676135 -0.650275 -0.628094 -0.580725 -0.559636 -0.529760 -0.521022 -0.515214 -0.465676 -0.444890 -0.432555 -0.409698 -0.399080 -0.395215 -0.385218 -0.379135 -0.374115 -0.368259 -0.366152 -0.351824 -0.323675 -0.318841 -0.317878 -0.316999 -0.300249 -0.297646 -0.272971 -0.257248 -0.230725 -0.222725 -0.200579 -0.186010 -0.068899 -0.058857 -0.032041 -0.003298 0.014762 0.032057 0.081381 0.087876 0.099632 0.114606 0.121996 0.125775 0.128808 0.131463 0.135110 0.139835 0.159809 0.159991 0.165178 0.166511 0.186207 0.195315 0.204433 0.208268 0.224053 0.224951 0.237279 0.238041 0.244100 0.254714 0.269870 0.275015 0.283919 0.288439 0.294286 0.309455 0.317441 0.321133 0.344101 0.346884 0.348844 0.351137 0.364112 0.366842 0.372143 0.373274 0.389894 0.390887 0.401213 0.405856 0.409132 0.416832 0.428014 0.428349 0.447867 0.448180 0.456944 0.476481 0.481408 0.505870 0.506856 0.515190 0.523548 0.541124 0.545623 0.577888 0.586268 0.597321 0.598456 0.610276 0.620851 0.639788 0.651580 0.656421 0.691258 0.706435 0.723281 0.761749 0.796147 0.819608 0.843463 0.865168 0.902384 0.922043 0.929546 0.941329 0.950398 0.990178 0.991053 1.000947 1.015518 1.024743 1.085252 1.095580 1.113886 1.127447 1.160045 1.168612 1.196528 1.225211 1.225235 1.249645 1.271450 1.354421 1.398650 1.457077 1.468635 5.159733 5.178429 5.222095 7.409892 22.278049 22.448075 22.520811 22.554279 22.574828 22.589517 22.619647 22.645041 22.668748 22.709821 22.714339 22.733479 22.786592 22.809189 191.645336 121.096363 15.956897 15.953410 15.951067 15.952748 15.952771 15.956632 15.954971 15.955968 15.955169 15.955436 15.955972 15.956272 15.954568 15.954733 18.393555 17.453693 17.460679 17.474394 1.458706 1.494407 1.558856 1.657704 1.705616 1.636009 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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 0.74106 1.22732 0.97806 1.00837 1.07613 0.85870 1.81279 1.79287 1.78876 0.20928 0.21274 0.21251 0.87604 0.61610 0.57459 0.98982 0.52891 0.32586 1.17435 0.81395 0.69938 0.89631 0.87866 0.82929 0.90333 0.24925 0.09311 0.27222 1.17438 0.81373 0.75273 0.40391 0.91935 0.88215 0.78505 -0.10377 -0.12121 0.14414 1.17438 0.81373 0.75273 0.40394 0.92011 0.88122 0.78525 -0.10357 -0.12122 0.14397 1.17435 0.81372 0.75393 0.45779 0.90993 0.90868 0.78923 -0.05726 -0.09104 0.17135 1.17435 0.81372 0.75395 0.45775 0.90955 0.90918 0.78908 -0.05588 -0.09235 0.17108 1.17437 0.81401 0.75031 0.56845 0.91903 0.92635 0.77334 0.05215 0.19452 0.24019 1.17437 0.81401 0.75029 0.56854 0.91946 0.92586 0.77340 0.05417 0.19223 0.24054 1.17436 0.81403 0.74930 0.55245 0.91616 0.91968 0.78247 0.06669 0.18274 0.23970 1.17436 0.81403 0.74931 0.55249 0.91639 0.91939 0.78253 0.06834 0.18054 0.24029 1.17442 0.81416 0.75541 0.52566 0.93655 0.89287 0.77137 0.14751 -0.00459 0.22274 1.17442 0.81416 0.75541 0.52565 0.93672 0.89266 0.77141 0.14842 -0.00599 0.22320 1.17442 0.81414 0.75545 0.52782 0.92181 0.90687 0.77132 0.05109 0.08113 0.22768 1.17442 0.81414 0.75545 0.52787 0.92136 0.90752 0.77110 0.04832 0.08493 0.22663 1.17427 0.81437 0.72140 0.82602 0.95948 0.93557 0.79974 0.25264 0.20945 0.15080 0.50416 0.19811 0.51435 0.22616 0.51435 0.22617 0.51603 0.24407 0.51603 0.24406 0.51568 0.25658 0.51568 0.25657 0.51587 0.25767 0.51587 0.25767 0.50686 0.21903 0.50635 0.24467 0.50687 0.21902 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 0.170094 -0.809854 0.349527 0.349466 0.169297 0.169558 -0.412728 -0.412857 -0.397589 -0.397662 -0.236092 -0.236050 -0.231725 -0.231748 -0.843741 0.297732 0.259486 0.259480 0.239898 0.239910 0.227740 0.227742 0.226453 0.226460 0.274113 0.248981 0.274108 0.00000 -1.35912714e-03 -5.00144998e-01 -3.24381799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0035 -1.2712 -0.8245 1.5152 -84.8454 -93.4077 -95.0306 -0.1174 0.1023 2.2580 6.2492 -2.3131 -3.9360 -0.1174 0.1023 2.2580 -3.4590 -104.9068 10.3896 -1.2011 -30.8499 5.2534 -0.9234 -4.4538 -11.4718 -0.4113 -2199.1322 -1718.7636 -376.4151 0.0254 -3.5265 1.6166 33.4186 -10.1037 22.0021 -664.0968 -527.9105 -315.3161 49.4509 -3.8470 2.9002 0 -937.9425473 3.795E-9 2.567E-5 4.6460949,-1.7197511,-2.9263438,-0.0872645,0.0760675,1.6787465 C01 [X(C14H12S1)] -0.0013591 -0.500145 -0.3243818 @ 0.000006817 0.000048835 -0.000077099 -0.000002129 -0.000028510 0.000101225 -0.000009879 -0.000064374 -0.000033607 0.000009105 -0.000063713 -0.000028492 -0.000013074 0.000040511 0.000015427 0.000012240 0.000040858 0.000016447 0.000040689 0.000019623 0.000011465 -0.000041347 0.000022450 0.000009195 0.000015466 -0.000000030 -0.000003236 -0.000015467 0.000001113 -0.000003054 -0.000023338 -0.000013218 -0.000002373 0.000024537 -0.000014520 -0.000003943 -0.000015923 -0.000005654 -0.000005881 0.000016805 -0.000004858 -0.000006637 -0.000003069 0.000024979 0.000088134 0.000001022 0.000021275 -0.000032468 -0.000018954 -0.000000401 -0.000000394 0.000018761 0.000000169 0.000000051 -0.000004599 -0.000009939 -0.000006783 0.000004864 -0.000009658 -0.000007021 -0.000000330 0.000010705 0.000006907 0.000000637 0.000011351 0.000005736 0.000004943 -0.000010339 -0.000003274 -0.000004681 -0.000009647 -0.000004342 0.000005157 -0.000007485 -0.000013624 -0.000001625 0.000008077 -0.000006883 -0.000006630 -0.000007602 -0.000015478 200.2147999999999 AuxInfo=1/0/N:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000271221 EM64L-G09RevD.01 16-Mar-2018 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:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23487.inp" -scrdir="/scratch/" chk=000271221-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000271221 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| 0.000203 0.000037 0.007694 0.002472 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.812831e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1010.3233895472 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:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.914627 0.000000 2.895062 1.523049 0.000000 2.895360 1.523000 2.386135 0.000000 3.919800 2.416502 1.428137 2.359356 0.000000 3.919964 2.416423 2.359227 1.428169 1.477969 0.000000 3.505651 2.646339 1.404748 3.770619 2.463317 3.694825 0.000000 3.506627 2.646437 3.770678 1.404762 3.694895 2.463262 5.131500 0.000000 5.134684 3.755012 2.464038 3.745307 1.411842 2.630769 2.861392 5.029479 0.000000 5.135238 3.754957 3.745126 2.464120 2.630625 1.411827 5.029357 2.861376 3.333826 0.000000 4.818346 3.895907 2.429394 4.752973 2.819037 4.275951 1.417889 6.156316 2.462303 5.420262 0.000000 4.819531 3.895965 4.752937 2.429443 4.275908 2.818953 6.156259 1.417903 5.420291 2.462242 6.993949 0.000000 5.493431 4.321931 2.814895 4.741002 2.432900 3.864351 2.462511 6.112346 1.415126 4.725997 1.417827 6.683212 0.000000 5.494491 4.321999 4.740947 2.815046 3.864302 2.432917 6.112311 2.462566 4.726040 1.415144 6.683246 1.417815 6.098892 0.000000 1.882176 2.899926 3.299987 3.297775 3.833719 3.832648 3.936553 3.933063 4.819790 4.818311 4.893184 4.889782 5.269591 5.267146 0.000000 2.391489 1.106374 2.194055 2.193953 3.182529 3.182383 3.017967 3.017865 4.448348 4.448060 4.323091 4.322822 4.895063 4.894779 3.824388 0.000000 3.342199 2.934056 2.175587 4.313732 3.457760 4.533214 1.095487 5.571383 3.956768 5.919613 2.190719 6.743120 3.458154 6.886554 4.092997 3.061634 0.000000 3.343510 2.934355 4.314005 2.175660 4.533432 3.457778 5.571577 1.095501 5.919856 3.956768 6.743341 2.190676 6.886728 3.458163 4.089265 3.061753 5.815313 0.000000 6.011489 4.603726 3.463484 4.282893 2.188064 2.952807 3.957248 5.413716 1.095875 3.172984 3.454455 5.525801 2.183002 4.581095 5.528975 5.315732 5.052617 6.402882 0.000000 6.011916 4.603610 4.282602 3.463546 2.952534 2.188038 5.413499 3.957241 3.172834 1.095884 5.525668 3.454425 4.580941 2.183033 5.528143 5.315382 6.402580 5.052627 2.659526 0.000000 5.536085 4.812867 3.424402 5.791759 3.914696 5.370159 2.181069 7.188706 3.449587 6.510168 1.095727 8.071560 2.178617 7.778950 5.645709 5.137801 2.523387 7.716310 4.351907 6.576907 0.000000 5.537454 4.812928 5.791735 3.424423 5.370121 3.914616 7.188653 2.181047 6.510200 3.449545 8.071563 1.095731 7.778919 2.178600 5.641901 5.137488 7.716085 2.523247 6.577043 4.351908 9.143545 0.000000 6.552293 5.416738 3.910679 5.775043 3.428209 4.789297 3.450180 7.122925 2.177676 5.474531 2.177814 7.593966 1.095863 6.881380 6.215742 5.974449 4.357738 7.937106 2.510704 5.140890 2.499499 8.685602 0.000000 6.553477 5.416800 5.774967 3.910826 4.789221 3.428236 7.122877 3.450234 5.474545 2.177721 7.593986 2.177825 6.881365 1.095859 6.213346 5.974099 7.936930 4.357723 5.141012 2.510787 8.685618 2.499511 7.567338 0.000000 2.484790 3.064852 3.585158 2.917894 3.761102 3.385115 4.507877 3.315524 4.799066 4.119987 5.396245 4.050874 5.518367 4.401398 1.100872 4.050601 4.847437 3.595390 5.334431 4.860726 6.266156 4.759094 6.452392 5.280878 0.000000 2.430108 3.868088 4.316708 4.315185 4.916206 4.915495 4.780397 4.777989 5.837011 5.836146 5.716092 5.713837 6.182839 6.181361 1.101236 4.682254 4.768750 4.766062 6.538161 6.537777 6.350357 6.347756 7.080937 7.079540 1.803647 0.000000 2.484857 3.064578 2.919946 3.581252 3.384290 3.757290 3.320582 4.502840 4.119691 4.794222 4.055380 5.390401 4.403423 5.512702 1.100848 4.051336 3.601734 4.843021 4.859044 5.330019 4.764633 6.260060 5.282753 6.446535 1.810154 1.803624 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:15,13,14,11,12,9,10,7,8,5,6,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3/rA:27SCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4s5;s3;s4;s5;s6;s7;s8;s9s11;s10s12;s1;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7409308 0.5197634 0.3429822 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= 6564 LenP2D= 22190. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 3.50D-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= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -937.724141452985 -937.791671744195 -0.067530291210 -937.929892747397 -0.138221003203 -937.935094447342 -0.005201699945 -937.941199507610 -0.006105060268 -937.942327646677 -0.001128139067 -937.942365084176 -0.000037437499 -937.942370071026 -0.000004986849 -937.942548364386 -0.000178293360 -937.942548327557 0.000000036829 -937.942548518653 -0.000000191096 -937.942548731885 -0.000000213232 -937.942548747145 -0.000000015260 -937.942548747903 -0.000000000758 -937.942548748047 -0.000000000144 -937.942548748056 -0.000000000009 -937.942548748058 -0.000000000002 -937.942548748 17 9.339622978421e+02 -4.219480129746e+03 1.337251893609e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 402653184 MDV= 263863194 LenX= 263863194 LenY= 263829629 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= 402652728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741752. 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= 5.60D+02 1.61D+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= 6.90D+01 2.20D+00. 81 vectors produced by pass 2 Test12= 8.40D-15 1.19D-09 XBig12= 6.65D-01 9.69D-02. 81 vectors produced by pass 3 Test12= 8.40D-15 1.19D-09 XBig12= 2.28D-04 1.57D-03. 61 vectors produced by pass 4 Test12= 8.40D-15 1.19D-09 XBig12= 8.74D-08 2.92D-05. 10 vectors produced by pass 5 Test12= 8.40D-15 1.19D-09 XBig12= 1.34D-11 5.04D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.19D-09 XBig12= 3.83D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 397 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.391 0.014 173.683 0.001 -18.161 98.314 436.325 0.055 360.754 -0.001 -69.258 179.633 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1458.900S 2018-03-16T05:11:14.000+01:00 -88.07588 -9.94261 -9.91645 -9.91631 -9.91573 -9.91571 -9.91051 -9.91049 -9.91047 -9.91014 -9.91013 -9.90941 -9.90940 -9.90860 -9.90858 -7.67627 -5.69989 -5.69527 -5.68479 -0.81515 -0.77022 -0.73840 -0.70762 -0.68445 -0.67613 -0.65027 -0.62809 -0.58072 -0.55963 -0.52976 -0.52102 -0.51521 -0.46567 -0.44489 -0.43255 -0.40970 -0.39908 -0.39521 -0.38522 -0.37913 -0.37411 -0.36826 -0.36615 -0.35182 -0.32367 -0.31884 -0.31788 -0.31700 -0.30025 -0.29765 -0.27297 -0.25725 -0.23072 -0.22272 -0.20058 -0.18601 -0.06890 -0.05885 -0.03204 -0.00329 0.01477 0.03206 0.08138 0.08787 0.09963 0.11461 0.12199 0.12578 0.12881 0.13146 0.13511 0.13984 0.15981 0.15999 0.16518 0.16651 0.18620 0.19532 0.20443 0.20828 0.22406 0.22495 0.23729 0.23803 0.24411 0.25472 0.26987 0.27502 0.28393 0.28844 0.29429 0.30945 0.31746 0.32115 0.34410 0.34687 0.34883 0.35114 0.36411 0.36684 0.37216 0.37328 0.38992 0.39089 0.40121 0.40585 0.40914 0.41683 0.42802 0.42835 0.44785 0.44818 0.45696 0.47648 0.48140 0.50586 0.50685 0.51519 0.52354 0.54110 0.54562 0.57789 0.58626 0.59732 0.59846 0.61028 0.62085 0.63981 0.65158 0.65642 0.69126 0.70642 0.72328 0.76174 0.79614 0.81962 0.84346 0.86520 0.90239 0.92204 0.92954 0.94133 0.95042 0.99018 0.99103 1.00094 1.01553 1.02475 1.08527 1.09558 1.11389 1.12746 1.16005 1.16863 1.19653 1.22522 1.22523 1.24963 1.27146 1.35444 1.39865 1.45708 1.46864 5.15972 5.17842 5.22210 7.40988 22.27805 22.44808 22.52081 22.55427 22.57483 22.58952 22.61965 22.64504 22.66875 22.70982 22.71434 22.73348 22.78659 22.80919 191.64533 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 0.170169 -0.809837 0.349460 0.349343 0.169315 0.169521 -0.412701 -0.412817 -0.397564 -0.397649 -0.236083 -0.236023 -0.231726 -0.231759 -0.843742 0.297743 0.259489 0.259487 0.239893 0.239903 0.227736 0.227731 0.226451 0.226463 0.274115 0.248975 0.274109 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 0.170169 -0.512094 0.349460 0.349343 0.169315 0.169521 -0.153212 -0.153330 -0.157671 -0.157746 -0.008347 -0.008292 -0.005275 -0.005297 -0.046544 0.00000 -1.10800901e-03 -4.83540899e-01 3.48529284e-01 2.25391320e+02 1.40246809e-02 1.73683373e+02 5.36655055e-04 -1.81612816e+01 9.83139518e+01 -8.0122 0.0005 0.0021 0.0030 2.1251 11.3322 47.6972 63.6960 97.9001 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 47.4443 63.6641 97.8977 120.6629 137.9516 166.0175 198.1937 203.2580 289.3296 338.2101 410.5551 421.9585 445.6636 461.1583 506.2518 562.4247 575.3554 617.1856 646.3329 651.0080 674.2407 738.8007 747.1496 750.5181 790.8667 796.2060 828.4996 860.1096 883.2966 884.0147 951.1773 951.4513 972.9209 986.7227 986.7336 988.9201 995.2496 1020.2184 1028.7296 1093.0536 1106.5879 1151.2460 1168.1567 1170.3492 1176.6167 1188.7746 1196.3523 1239.6080 1292.5654 1301.9628 1339.1627 1376.3928 1401.9161 1437.4287 1443.3617 1444.6112 1464.9516 1466.3412 1480.5402 1590.8281 1591.7988 1618.0224 1620.1176 3006.7408 3019.5429 3123.6311 3124.6122 3126.1739 3132.2070 3133.2372 3134.5652 3145.3228 3146.2918 3162.1275 3162.8554 3.1545 4.1782 4.2772 2.2039 1.4861 4.0769 4.0016 4.2727 4.2832 5.8943 5.4893 3.3579 2.9807 5.1013 4.9484 3.9855 4.5207 6.8955 4.7349 6.2515 5.3417 5.2819 1.7111 1.5323 2.0925 2.5510 3.8661 4.4685 1.4512 1.5785 1.3958 1.4282 1.1836 1.3075 1.3343 1.3294 6.4205 2.2106 1.9851 2.1229 1.7090 1.2501 1.1420 1.1175 1.1390 2.4693 2.3273 1.9893 1.5088 1.9030 1.1314 8.8915 3.4522 2.1985 1.0592 2.8848 1.0554 2.6707 4.0048 7.1404 6.4362 7.4571 7.1477 1.0283 1.0842 1.0853 1.0852 1.1062 1.1031 1.0892 1.0895 1.0949 1.0950 1.1003 1.1003 0.0042 0.0100 0.0242 0.0189 0.0167 0.0662 0.0926 0.1040 0.2113 0.3972 0.5451 0.3523 0.3488 0.6392 0.7472 0.7428 0.8817 1.5476 1.1654 1.5610 1.4307 1.6986 0.5628 0.5085 0.7711 0.9528 1.5636 1.9477 0.6671 0.7268 0.7440 0.7618 0.6601 0.7501 0.7654 0.7660 3.7470 1.3556 1.2377 1.4944 1.2330 0.9762 0.9181 0.9018 0.9290 2.0560 1.9626 1.8011 1.4852 1.9006 1.1955 9.9245 3.9975 2.6764 1.3001 3.5470 1.3344 3.3834 5.1721 10.6468 9.6085 11.5024 11.0537 5.4772 5.8243 6.2389 6.2422 6.3696 6.3762 6.3001 6.3071 6.3818 6.3865 6.4824 6.4852 1.1276 0.1565 0.9995 0.5120 0.5051 1.6479 3.9816 1.7848 0.0002 0.4483 1.1032 7.1071 0.3856 0.0832 0.2640 0.0171 0.0634 6.4294 6.4239 3.4568 18.1932 1.8621 0.0925 153.1705 0.3270 16.2715 1.9255 5.2188 0.1218 0.2973 4.0572 0.3792 5.2492 15.0618 1.0243 3.9266 3.5712 2.1155 6.9768 4.0313 0.5854 1.6506 0.0358 0.0800 1.6640 4.3465 0.4989 2.0084 1.7522 0.8138 1.5007 7.6520 0.7403 32.4992 8.5382 16.5471 15.0362 6.0914 1.3097 0.1681 1.8796 4.5228 0.5976 22.4018 1.1568 2.8403 0.1941 11.7276 7.7611 8.0336 0.1465 0.8177 46.7155 62.8534 6.6853 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.01 0.00 -0.04 -0.01 0.00 -0.03 0.01 0.01 -0.03 -0.01 -0.01 -0.04 0.03 0.02 -0.04 -0.03 -0.02 -0.02 0.03 0.04 -0.02 -0.03 -0.03 -0.03 0.05 0.05 -0.03 -0.05 -0.05 -0.02 0.05 0.06 -0.02 -0.05 -0.06 0.39 0.00 0.00 -0.05 0.00 0.00 -0.05 0.03 0.02 -0.05 -0.03 -0.02 -0.01 0.03 0.04 -0.01 -0.03 -0.04 -0.03 0.07 0.07 -0.03 -0.07 -0.07 -0.02 0.07 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