Gaussian 09 GINC-KIMIK2063 CBGUSER 000210825 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 254.26389999999986 0 1 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18030.inp" -scrdir="/scratch/" chk=000210825.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 000210825 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 32 32 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 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 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 16 17 17 17 6 8 6 9 10 15 15 15 16 17 7 18 10 11 9 19 20 21 22 12 13 23 14 24 14 25 26 27 28 29 30 31 32 1.8227 1.8249 1.8225 1.8251 1.3976 1.4042 1.2085 1.3993 1.485 1.4832 1.4825 1.1272 1.416 1.4016 1.5072 1.1076 1.1087 1.1079 1.1085 1.3938 1.3993 1.0915 1.3979 1.0935 1.3979 1.0884 1.09 1.1016 1.108 1.1037 1.102 1.1028 1.1131 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 6 6 10 15 15 16 1 1 1 2 2 7 6 6 10 1 1 1 9 9 19 2 2 2 8 8 21 3 3 7 7 7 13 10 10 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 5 5 5 30 30 31 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 9 15 16 17 17 2 7 18 7 18 18 10 11 11 9 19 20 19 20 20 8 21 22 21 22 22 7 12 12 13 23 23 14 24 24 14 25 25 13 26 26 4 5 5 27 28 29 28 29 29 30 31 32 31 32 32 99.4053 99.0695 122.8197 115.995 119.5124 115.4295 108.2524 110.5376 107.6451 109.2985 109.2662 111.7611 119.9173 122.9648 117.1168 108.3099 109.5786 107.1797 112.3496 112.3189 106.9623 108.2959 109.5806 107.2198 112.2458 112.3819 106.9809 112.415 124.44 123.0889 120.7217 119.7218 119.5557 118.1002 120.7403 121.1569 120.5398 119.5759 119.8842 120.4277 119.4641 120.1081 124.1528 107.9235 127.7577 112.9918 110.0795 108.7695 108.2794 108.9542 107.623 113.0888 109.1512 109.8398 109.0338 107.8033 107.7817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D71 8 8 8 6 6 6 9 9 9 6 6 6 15 15 10 10 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 2 2 18 18 6 6 11 11 6 6 10 10 1 1 1 19 19 19 20 20 20 3 3 7 7 7 7 23 23 10 10 24 24 11 11 25 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 7 18 9 19 20 1 7 18 8 21 22 7 12 4 5 3 4 3 4 27 28 29 27 28 29 30 31 32 30 31 32 10 11 10 11 10 11 3 12 3 12 13 23 13 23 2 21 22 2 21 22 2 21 22 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 -9.1488 110.5322 -127.1503 32.9014 -89.9735 154.3008 -12.0297 -132.4863 104.9316 34.7563 -87.9834 156.2461 156.311 -26.3463 16.3369 -159.2944 -158.2074 26.3658 -12.6206 171.9526 89.5234 -31.6659 -149.3551 -57.4799 -178.6693 63.6415 -80.0356 158.4077 40.4393 65.7372 -55.8196 -173.7879 113.0177 -66.6045 -127.9333 52.4444 -6.8551 173.5226 -3.0557 179.5599 176.5882 -0.7961 -179.7168 -0.0278 0.6511 -179.6599 -43.9814 77.1233 -162.234 77.196 -161.6993 -41.0566 -162.156 -41.0513 79.5914 -176.6892 3.884 0.3786 -179.0482 -0.1189 179.7757 -179.8084 0.0862 0.1949 -179.9001 179.6192 -0.4758 -0.3235 179.7722 179.7822 -0.1222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8774 LenP2D= 27549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 5.70D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00202 0.00275 0.00300 0.00570 0.00693 0.00937 0.00973 0.01251 0.01644 0.01727 0.02008 0.02094 0.02111 0.02121 0.02136 0.02146 0.02192 0.02494 0.04153 0.04698 0.05745 0.06124 0.06654 0.06967 0.07260 0.07320 0.07355 0.07523 0.08357 0.09159 0.10145 0.11109 0.11137 0.11643 0.15611 0.15764 0.15836 0.15972 0.15991 0.15999 0.16026 0.16070 0.16172 0.16467 0.17971 0.19804 0.20551 0.21492 0.21798 0.22048 0.22751 0.23878 0.23915 0.24248 0.24686 0.25036 0.25105 0.26018 0.29522 0.31146 0.31233 0.31912 0.32707 0.32747 0.32793 0.32846 0.32990 0.33267 0.33335 0.33392 0.33570 0.33734 0.34386 0.34423 0.34773 0.34822 0.35042 0.35616 0.38785 0.40134 0.42047 0.43584 0.45093 0.45675 0.45894 0.46584 0.47553 0.57523 0.68609 0.94601 RFO step: Lambda=-1.22412867D-07. 1 2 0.00082791 0.00000039 0.00000027 0.00000008 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 R31 R32 R33 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 A50 A51 A52 A53 A54 A55 A56 A57 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 D71 3.61702 3.56387 3.60503 3.59865 2.68853 2.70158 2.37480 2.60355 2.78215 2.78300 2.86335 2.07823 2.69402 2.67367 2.89332 2.08347 2.08515 2.08048 2.08597 2.66581 2.66811 2.06917 2.66945 2.06142 2.66886 2.06959 2.07002 2.09100 2.07844 2.09165 2.09051 2.09344 2.07377 1.61459 1.69935 2.14419 2.06520 2.17757 2.03971 1.87521 1.95727 1.81534 1.99461 1.86911 1.94123 2.07232 2.15617 2.05461 1.87771 1.90020 1.86074 1.95652 1.95096 1.91421 1.90493 1.88165 1.86212 1.94011 1.94716 1.92493 1.99239 2.16016 2.12821 2.11529 2.06142 2.10585 2.07457 2.09814 2.11019 2.09104 2.09314 2.09891 2.10263 2.08051 2.10002 2.17020 1.91239 2.20048 1.92579 1.90296 1.92723 1.90595 1.89588 1.90583 1.90944 1.93443 1.92548 1.89076 1.90139 1.90171 -0.62145 1.58441 -2.59931 0.89178 -1.23225 2.98707 0.24928 -1.93434 2.19061 0.33815 -1.77117 2.44445 2.74337 -0.47185 -0.18132 2.97587 3.07499 -0.05067 -0.02503 3.13250 2.10972 0.01655 -2.07734 -1.07016 3.11986 1.02596 -2.31272 1.88661 -0.22129 0.86989 -1.21396 2.96133 1.39975 -1.72686 -2.74386 0.41271 -0.62492 2.53165 -0.05768 -3.12715 3.06981 0.00034 3.12033 -0.05909 -0.00643 3.09733 -0.82180 1.25143 -2.87524 1.26676 -2.94320 -0.78668 -2.85894 -0.78571 1.37082 -3.05894 0.10805 0.00348 -3.11271 0.00863 3.13573 -3.09418 0.03292 -0.00133 -3.13568 3.11469 -0.01967 -0.00462 3.12966 -3.13167 0.00261 0.00008 0.00004 0.00005 -0.00004 -0.00005 -0.00005 0.00003 0.00010 -0.00004 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00005 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 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 0.00024 0.00005 0.00002 -0.00012 0.00005 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00005 -0.00002 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00018 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00016 0.00020 -0.00011 -0.00003 0.00009 0.00000 0.00000 0.00002 -0.00001 -0.00021 -0.00005 0.00027 -0.00001 0.00006 -0.00005 -0.00006 0.00005 -0.00001 -0.00019 0.00024 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00004 -0.00001 -0.00002 -0.00005 0.00008 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 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0.00001 -0.00002 -0.00002 -0.00001 -0.00004 0.00020 -0.00005 0.00002 0.00004 0.00002 -0.00003 -0.00008 0.00003 -0.00001 0.00006 -0.00001 0.00008 -0.00007 -0.00002 -0.00024 0.00019 0.00014 0.00010 -0.00017 0.00008 0.00003 0.00012 0.00001 0.00001 -0.00024 -0.00015 0.00015 0.00003 0.00007 0.00003 -0.00011 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00001 -0.00004 0.00004 0.00002 0.00003 -0.00003 -0.00005 -0.00001 -0.00003 0.00005 0.00016 -0.00002 -0.00021 0.00005 0.00025 0.00029 0.00030 -0.00008 -0.00010 0.00013 -0.00031 -0.00031 -0.00040 0.00031 0.00024 0.00044 0.00065 0.00112 -0.00078 -0.00036 -0.00032 0.00011 -0.00055 -0.00013 -0.00010 -0.00010 -0.00012 0.00012 0.00012 0.00010 0.00048 0.00050 0.00030 0.00025 0.00027 0.00007 0.00037 0.00058 0.00040 0.00061 0.00045 0.00066 0.00048 0.00002 0.00028 -0.00018 -0.00025 -0.00043 -0.00004 -0.00022 -0.00021 -0.00012 -0.00042 -0.00044 -0.00035 -0.00065 -0.00048 -0.00039 -0.00069 -0.00026 -0.00021 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0.00043 0.00089 -0.00017 0.00029 -0.00062 -0.00015 -0.00058 -0.00060 -0.00057 -0.00017 -0.00020 -0.00017 0.00006 0.00004 -0.00023 -0.00037 -0.00040 -0.00066 0.00029 0.00014 0.00024 0.00008 0.00038 0.00023 0.00016 -0.00034 0.00030 -0.00019 0.00013 0.00022 -0.00002 0.00007 -0.00068 -0.00068 -0.00098 -0.00111 -0.00111 -0.00142 -0.00119 -0.00119 -0.00149 -0.00030 -0.00024 0.00022 0.00029 0.00019 0.00015 0.00010 0.00007 -0.00005 -0.00001 -0.00012 -0.00008 -0.00015 -0.00019 -0.00012 -0.00015 3.61748 3.56401 3.60529 3.59835 2.68845 2.70142 2.37483 2.60373 2.78208 2.78303 2.86333 2.07823 2.69411 2.67365 2.89325 2.08355 2.08511 2.08058 2.08596 2.66580 2.66822 2.06917 2.66953 2.06140 2.66882 2.06961 2.07003 2.09103 2.07844 2.09167 2.09052 2.09341 2.07374 1.61440 1.69930 2.14442 2.06514 2.17759 2.03977 1.87507 1.95744 1.81515 1.99461 1.86919 1.94129 2.07231 2.15626 2.05452 1.87749 1.89990 1.86120 1.95665 1.95112 1.91399 1.90496 1.88173 1.86224 1.93992 1.94741 1.92466 1.99222 2.16031 2.12827 2.11534 2.06149 2.10573 2.07456 2.09807 2.11026 2.09104 2.09311 2.09895 2.10261 2.08049 2.10006 2.17026 1.91238 2.20042 1.92584 1.90293 1.92724 1.90595 1.89585 1.90581 1.90939 1.93442 1.92569 1.89082 1.90108 1.90181 -0.62162 1.58426 -2.59943 0.89224 -1.23164 2.98785 0.24919 -1.93454 2.19028 0.33861 -1.77055 2.44528 2.74330 -0.47143 -0.18089 2.97676 3.07481 -0.05038 -0.02565 3.13235 2.10914 0.01595 -2.07792 -1.07033 3.11966 1.02579 -2.31266 1.88664 -0.22151 0.86952 -1.21436 2.96067 1.40004 -1.72673 -2.74362 0.41279 -0.62453 2.53188 -0.05752 -3.12749 3.07012 0.00015 3.12046 -0.05887 -0.00645 3.09740 -0.82248 1.25075 -2.87622 1.26565 -2.94431 -0.78809 -2.86012 -0.78689 1.36932 -3.05924 0.10782 0.00370 -3.11242 0.00882 3.13588 -3.09408 0.03299 -0.00137 -3.13570 3.11457 -0.01975 -0.00477 3.12947 -3.13179 0.00246 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000019 0.003159 0.000828 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.899870e-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 R31 R32 R33 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 16 16 16 17 17 17 6 8 6 9 10 15 15 15 16 17 7 18 10 11 9 19 20 21 22 12 13 23 14 24 14 25 26 27 28 29 30 31 32 1.914 1.8859 1.9077 1.9043 1.4227 1.4296 1.2567 1.3777 1.4723 1.4727 1.5152 1.0998 1.4256 1.4148 1.5311 1.1025 1.1034 1.1009 1.1038 1.4107 1.4119 1.095 1.4126 1.0909 1.4123 1.0952 1.0954 1.1065 1.0999 1.1069 1.1062 1.1078 1.0974 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 A50 A51 A52 A53 A54 A55 A56 A57 6 6 10 15 15 16 1 1 1 2 2 7 6 6 10 1 1 1 9 9 19 2 2 2 8 8 21 3 3 7 7 7 13 10 10 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 5 5 5 30 30 31 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 8 9 15 16 17 17 2 7 18 7 18 18 10 11 11 9 19 20 19 20 20 8 21 22 21 22 22 7 12 12 13 23 23 14 24 24 14 25 25 13 26 26 4 5 5 27 28 29 28 29 29 30 31 32 31 32 32 92.5092 97.3655 122.853 118.3273 124.7656 116.867 107.4414 112.1434 104.0113 114.2827 107.092 111.2242 118.7352 123.5393 117.7202 107.585 108.8734 106.6125 112.1002 111.7819 109.6763 109.1446 107.8106 106.6919 111.16 111.5639 110.2903 114.1558 123.7678 121.9376 121.1969 118.1108 120.6563 118.864 120.2146 120.9051 119.8079 119.9279 120.2589 120.4716 119.2046 120.3224 124.3435 109.5716 126.0782 110.3394 109.0315 110.422 109.2026 108.6261 109.1958 109.4031 110.8347 110.3216 108.3327 108.9418 108.9597 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 8 8 8 6 6 6 9 9 9 6 6 6 15 15 10 10 16 16 17 17 15 15 15 17 17 17 15 15 15 16 16 16 1 1 2 2 18 18 6 6 11 11 6 6 10 10 1 1 1 19 19 19 20 20 20 3 3 7 7 7 7 23 23 10 10 24 24 11 11 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 8 8 8 6 6 6 9 9 9 10 10 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 7 7 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 7 18 9 19 20 1 7 18 8 21 22 7 12 4 5 3 4 3 4 27 28 29 27 28 29 30 31 32 30 31 32 10 11 10 11 10 11 3 12 3 12 13 23 13 23 2 21 22 2 21 22 2 21 22 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -35.6065 90.7803 -148.9297 51.0952 -70.6027 171.1467 14.2829 -110.8293 125.5129 19.3748 -101.4804 140.0565 157.1837 -27.0349 -10.3887 170.5049 176.1838 -2.9033 -1.4341 179.4789 120.8779 0.9485 -119.0231 -61.3158 178.7549 58.7833 -132.5094 108.0946 -12.6788 49.8412 -69.5548 169.6718 80.2 -98.9421 -157.2116 23.6463 -35.8051 145.0528 -3.3048 -179.1725 175.8874 0.0197 178.7815 -3.3857 -0.3687 177.4641 -47.0858 71.7015 -164.7389 72.5799 -168.6328 -45.0732 -163.805 -45.0177 78.542 -175.2641 6.191 0.1995 -178.3454 0.4945 179.664 -177.2834 1.8862 -0.076 -179.6614 178.4585 -1.1269 -0.2645 179.3163 -179.4313 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 254.26389999999986 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.953772 0.000000 3.893597 4.157236 0.000000 6.178876 6.119763 2.310327 0.000000 5.588421 5.562021 2.267014 2.342945 0.000000 1.822745 1.822494 2.689138 4.901622 4.414077 0.000000 2.723241 2.702775 2.338241 4.218137 4.483234 1.482462 0.000000 1.824918 2.707359 5.372690 7.631007 7.021057 2.782066 3.727862 0.000000 2.707448 1.825091 5.419899 7.594166 6.795796 2.775082 3.920821 1.507227 0.000000 3.749160 3.853561 1.397596 2.862128 3.577416 2.509274 1.415951 5.038294 5.201007 0.000000 3.320099 3.159675 3.624905 5.193164 5.807041 2.534441 1.401608 3.856452 4.202168 2.403875 0.000000 4.918369 4.988823 2.469626 2.807386 4.342302 3.810479 2.470276 6.139012 6.380976 1.393750 2.816899 0.000000 4.583831 4.458012 4.154076 5.165772 6.313016 3.811929 2.434413 5.193404 5.580742 2.762489 1.399281 2.426452 0.000000 5.249862 5.221667 3.710479 4.148951 5.698948 4.307354 2.825630 6.189065 6.526039 2.394211 2.428966 1.397950 1.397870 0.000000 5.255119 5.293846 1.404227 1.208470 1.399313 4.009367 3.635594 6.730190 6.659295 2.460186 4.830512 2.994495 5.125786 4.375678 0.000000 6.968624 7.029598 3.611118 2.862523 1.484960 5.887496 5.903740 8.454622 8.238750 4.870608 7.192681 5.399512 7.570053 6.789831 2.446357 0.000000 4.796564 5.038502 2.578710 3.641085 1.483196 3.899028 4.433487 6.185888 5.956449 3.930243 5.833825 5.019549 6.621833 6.282332 2.490529 2.509277 0.000000 2.416327 2.438816 2.187914 4.395306 3.468252 1.127224 2.169650 3.577120 3.395545 2.616318 3.466554 4.008607 4.601924 4.815865 3.342659 4.924872 2.804094 0.000000 2.431425 3.085785 5.769100 7.933084 7.628423 3.246656 3.795217 1.107620 2.183617 5.171060 3.512486 6.083773 4.728659 5.883548 7.155668 9.082694 6.949945 4.230838 0.000000 2.398894 3.700548 6.192304 8.487992 7.721566 3.713753 4.726639 1.108676 2.184051 5.973899 4.883321 7.091812 6.184101 7.168210 7.533886 9.105143 6.744466 4.354096 1.781151 0.000000 3.084020 2.431814 5.669778 7.850368 6.725760 3.219466 4.573312 2.182557 1.107908 5.714396 5.092792 6.995723 6.486852 7.314137 6.816079 8.101247 5.708190 3.502749 3.099681 2.455372 0.000000 3.701036 2.399493 6.355098 8.452603 7.747503 3.715438 4.680629 2.184691 1.108499 6.010796 4.710022 7.094978 6.014614 7.081315 7.575820 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6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74103 1.22737 0.97740 1.00842 1.07385 0.83729 1.79176 1.81035 1.79473 0.21187 0.20911 0.21207 0.61719 0.85214 0.64547 0.34709 0.87523 0.46797 0.74104 1.22736 0.97751 1.00821 1.07440 0.84250 1.79696 1.80371 1.79606 0.21123 0.21005 0.21170 0.68110 0.76844 0.66498 0.50740 0.67932 0.49233 1.13221 0.85947 0.93687 0.88350 1.01774 1.22178 1.23922 0.18311 0.41200 0.45888 1.13242 0.85926 0.97016 0.83279 1.23594 1.11367 1.07449 0.39024 0.25156 0.37118 1.15926 0.83104 0.82667 0.71088 0.94116 0.94138 1.17067 0.08459 0.07999 0.40300 1.17428 0.81387 0.68135 1.08389 0.92710 0.91236 0.80747 0.40255 0.18160 0.12332 1.17431 0.81386 0.75351 0.32410 0.91860 0.89100 0.81049 -0.13304 -0.23537 0.23133 1.17429 0.81422 0.72113 0.74326 0.85846 0.92411 0.88858 0.13260 0.26799 0.13050 1.17428 0.81423 0.72054 0.74626 0.89925 0.91433 0.85900 0.24837 0.17893 0.10424 1.17440 0.81383 0.77310 0.32720 0.82847 0.88569 0.83954 -0.01831 0.00240 0.18856 1.17436 0.81398 0.75499 0.52370 0.94075 0.92120 0.76162 0.17364 -0.02301 0.21444 1.17431 0.81405 0.75109 0.53502 0.97203 0.89846 0.77874 0.11623 0.03451 0.23589 1.17436 0.81412 0.75379 0.51645 0.93382 0.92152 0.77399 0.07832 0.04528 0.24273 1.17439 0.81410 0.75472 0.53624 0.91931 0.94044 0.75967 -0.04525 0.13989 0.24159 1.17444 0.81425 0.79808 0.13030 0.80858 0.88595 0.80581 0.12480 0.02691 0.14876 1.17426 0.81437 0.73285 0.70198 0.75677 0.97346 0.95536 0.07706 0.22303 0.21099 1.17426 0.81433 0.73326 0.71109 0.92839 0.83474 0.91748 0.18122 0.12892 0.18912 0.50317 0.12223 0.50860 0.22101 0.50518 0.22203 0.50808 0.21682 0.50531 0.22468 0.51620 0.24097 0.50474 0.19517 0.51918 0.25282 0.51809 0.24863 0.51261 0.26081 0.50383 0.22564 0.51207 0.25552 0.51221 0.25450 0.51218 0.26264 0.50912 0.23390 -0.8165 -2.9648 1.1504 3.2833 -93.5477 -105.2796 -123.6628 -4.9923 2.4341 -2.1931 13.9490 2.2171 -16.1661 -4.9923 2.4341 -2.1931 46.2354 78.7632 -4.4737 -0.0433 -41.2918 17.8604 28.0726 22.8101 -4.2263 9.5452 -3851.8155 -2096.3742 -619.5184 -265.2196 117.5477 -221.4660 121.8996 121.0028 160.2899 -992.5702 -833.2889 -508.0718 39.6145 44.1599 -68.2558 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 0 0 0 254.26389999999986 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080874 0.000000 3.375920 4.581012 0.000000 5.751796 6.580372 2.377007 0.000000 4.884347 6.447291 2.293808 2.348753 0.000000 1.914046 1.907701 2.737487 4.913625 4.677729 0.000000 2.854080 2.883166 2.390908 4.245990 4.665798 1.515217 0.000000 1.885919 2.807680 4.914789 7.247480 6.694474 2.745237 3.490681 0.000000 2.765074 1.904324 5.498727 7.759895 7.283951 2.863080 3.876837 1.531081 0.000000 3.534071 4.183961 1.422706 2.921606 3.642152 2.530860 1.425612 4.606174 5.175438 0.000000 3.780790 3.186362 3.688406 5.228597 5.980726 2.581977 1.414845 3.748917 4.053414 2.431174 0.000000 4.774884 5.327026 2.499041 2.919131 4.322704 3.845903 2.479942 5.653226 6.301344 1.410684 2.830519 0.000000 4.954318 4.574119 4.227296 5.238638 6.428888 3.873494 2.462666 4.965350 5.403850 2.809849 1.411904 2.452240 0.000000 5.362210 5.474688 3.762893 4.244233 5.723315 4.360933 2.846874 5.793174 6.385856 2.430932 2.443464 1.412612 1.412302 0.000000 4.687613 5.863581 1.429613 1.256692 1.377740 4.088557 3.708339 6.317980 6.879116 2.504921 4.909862 3.033643 5.209529 4.433917 0.000000 6.330768 7.810545 3.675151 2.830893 1.472250 6.096601 6.045026 8.157432 8.714904 4.931225 7.319973 5.390189 7.650128 6.799227 2.447580 0.000000 4.121692 6.099113 2.700081 3.701330 1.472702 4.395969 4.781490 6.005811 6.631553 4.096097 6.163740 5.060824 6.851788 6.381005 2.526060 2.509197 0.000000 2.427407 2.466173 2.428952 4.449572 4.009462 1.099751 2.170678 3.640466 3.619967 2.699693 3.418613 4.084739 4.591386 4.850341 3.568469 5.352826 3.744209 0.000000 2.473349 3.128353 4.941263 7.158927 6.918586 2.971831 3.217935 1.102526 2.197716 4.346818 3.120690 5.175505 4.179258 5.094447 6.359406 8.389531 6.416900 4.016866 0.000000 2.442147 3.795544 5.697899 8.053918 7.287683 3.740614 4.507301 1.103413 2.194431 5.511216 4.771066 6.531206 5.906606 6.692440 7.056483 8.726787 6.439544 4.537101 1.803418 0.000000 3.060796 2.474081 5.958596 8.240124 7.492475 3.412621 4.663053 2.184771 1.100944 5.866226 5.035925 7.094621 6.414445 7.318552 7.270379 8.875603 6.677292 3.915599 3.105662 2.466309 0.000000 3.758963 2.460177 6.375622 8.576210 8.277067 3.720984 4.492779 2.192039 1.103849 5.869112 4.330800 6.861585 5.585133 6.730180 7.775507 9.716423 7.689325 4.551640 2.479152 2.681544 1.809260 0.000000 3.919687 2.698172 4.548082 6.226278 6.823792 2.784605 2.158845 3.397750 3.425898 3.418909 1.094957 3.924819 2.183792 3.440331 5.835969 8.197820 6.856563 3.729929 2.756681 4.422040 4.470464 3.482696 0.000000 5.511328 6.291372 2.763235 2.334133 4.036513 4.705339 3.463643 6.572226 7.276057 2.174586 3.921085 1.090856 3.444807 2.183658 2.767012 4.874308 5.005501 4.772931 6.141770 7.395997 8.012410 7.891483 5.015043 0.000000 5.790820 5.147301 5.321992 6.251631 7.520012 4.755714 3.450403 5.503129 5.865746 3.905001 2.176192 3.444664 1.095180 2.180099 6.288661 8.725611 7.936861 5.541511 4.604915 6.399290 6.930248 5.846954 2.516808 4.351787 0.000000 6.404958 6.528911 4.659253 4.720213 6.423859 5.456170 3.942258 6.793145 7.418637 3.421963 3.438817 2.169198 2.180967 1.095407 5.120233 7.363545 7.202996 5.921781 6.026706 7.653819 8.375626 7.701640 4.351025 2.507527 2.517207 0.000000 6.738807 8.552672 4.321130 3.586519 2.127050 6.772267 6.709606 8.584172 9.282308 5.569017 7.968692 5.950765 8.253343 7.351825 3.184624 1.106509 2.802922 6.110495 8.812040 9.047793 9.424581 10.297361 8.863806 5.365399 9.320746 7.861079 0.000000 6.919817 8.145783 3.896678 2.341254 2.105536 6.451020 6.180183 8.671968 9.201739 4.950367 7.348547 5.162709 7.507478 6.531673 2.490737 1.099866 3.430814 5.743635 8.794966 9.326311 9.458452 10.150102 8.287494 4.500698 8.547044 6.974081 1.798511 0.000000 6.686977 7.984005 4.278300 3.594011 2.128349 6.408923 6.561682 8.528627 8.939137 5.587087 7.887439 6.192554 8.341191 7.589556 3.174684 1.106855 2.785673 5.531904 8.873825 9.090834 8.986083 9.968040 8.689127 5.766654 9.422935 8.212879 1.797731 1.798718 0.000000 4.736083 7.029186 3.584281 4.373709 2.115444 5.313179 5.661387 6.599514 7.365781 4.926633 7.001217 5.764147 7.623028 7.083787 3.295546 2.706261 1.106249 4.756990 7.012854 6.887361 7.369974 8.426034 7.708204 5.602718 8.695067 7.839504 2.543446 3.719767 3.031128 0.000000 4.400097 6.055609 3.324028 4.296666 2.134623 4.567001 5.211003 6.250746 6.656150 4.706630 6.624595 5.793268 7.445288 7.086518 3.180525 2.873703 1.107803 3.736863 6.801850 6.683474 6.552385 7.740436 7.213592 5.809001 8.525041 7.961110 3.310657 3.828262 2.708418 1.794976 0.000000 3.058603 5.269738 2.234232 3.904918 2.120294 3.529569 3.973232 4.938501 5.654427 3.483309 5.330078 4.573567 6.104606 5.786319 2.652158 3.433550 1.097390 3.065027 5.338606 5.370720 5.759990 6.699114 5.965831 4.719993 7.166198 6.678329 3.736035 4.218885 3.812815 1.793373 1.794841 0.000000 0.5413309 0.2660653 0.2004943 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= 209 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9870 NPrTT= 48605 LenC2= 8745 LenP2D= 27361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.76D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1466.22386186171 -1466.17238841189 0.051473449817 -1466.43251486055 -0.260126448659 -1466.34350843741 0.089006423147 -1466.52084015617 -0.177331718763 -1466.54906771654 -0.028227560371 -1466.54945695460 -0.000389238066 -1466.54967469028 -0.000217735672 -1466.54968301387 -0.000008323596 -1466.54992237416 -0.000239360289 -1466.54992192722 0.000000446939 -1466.54992297401 -0.000001046787 -1466.54992305298 -0.000000078967 -1466.54992308934 -0.000000036367 -1466.54992309220 -0.000000002861 -1466.54992309236 -0.000000000151 -1466.54992309239 -0.000000000035 -1466.54992309240 -0.000000000011 -1466.54992309 18 1.462054313902e+03 -6.421149013989e+03 2.009887659317e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.21239264e-01 -1.16645017e+00 4.52604322e-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 30 31 32 16 16 8 8 7 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 1 0.010162298 -0.004649166 0.047926237 -0.004233508 -0.002695205 -0.044524689 0.003150315 -0.006730696 0.004590313 0.035008791 0.054640273 -0.018567188 0.005612531 0.005680443 0.019704997 0.023832983 -0.008377368 -0.002443915 0.011413495 0.016777380 -0.005203563 -0.025715643 0.003192830 0.007553502 -0.010749271 -0.025582836 -0.002135920 -0.007818897 -0.006978093 0.002245699 -0.007289897 -0.000201026 -0.000027958 0.010848538 0.011714760 -0.000185482 -0.010435236 0.003783692 -0.000440215 0.002249191 0.008930185 -0.002208949 -0.018870839 -0.059612279 0.007380874 0.000622545 0.000631353 -0.014908265 -0.008052997 -0.003775365 -0.010889320 -0.018309505 0.011426122 0.001183945 0.001395744 -0.002096584 -0.003052916 0.002473075 0.000045165 -0.002481216 -0.000468673 0.003118785 0.003033599 0.001574309 0.002500054 0.001412970 -0.001646487 -0.002256412 -0.000625422 -0.003068214 -0.001220415 0.000573094 -0.003798723 0.002935157 -0.000519686 0.000739168 0.003493629 -0.000622037 -0.001342653 -0.000617795 0.005125131 -0.004354945 -0.002487449 0.001963954 0.000527962 -0.000841532 0.000848031 0.001897290 0.001442550 0.003933786 0.002247498 -0.000252165 -0.000094152 0.012399753 -0.001937992 0.001454761 0.059612279 0.013672829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1466.57761854575 -1466.57765033573 -0.000031789979 -1466.57765005821 0.000000277529 -1466.57765065408 -0.000000595876 -1466.57765075683 -0.000000102752 -1466.57765077664 -0.000000019803 -1466.57765077729 -0.000000000652 -1466.57765077739 -0.000000000105 -1466.57765077742 -0.000000000023 -1466.57765078 9 1.461107833561e+03 -6.376706978274e+03 1.988349140109e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904988. IVT= 161174 IEndB= 161174 NGot= 402653184 MDV= 127857245 LenX= 127857245 LenY= 127810148 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.085052 -88.082386 -18.812342 -18.746572 -14.046046 -10.049742 -9.972213 -9.963358 -9.940411 -9.938232 -9.932588 -9.932409 -9.923739 -9.907983 -9.905962 -9.904754 -9.904288 -7.685659 -7.682952 -5.709021 -5.706692 -5.705002 -5.701866 -5.694152 -5.691394 -1.013727 -0.938023 -0.869852 -0.790671 -0.767667 -0.709764 -0.688534 -0.667210 -0.663989 -0.657352 -0.641534 -0.577205 -0.566343 -0.538513 -0.516358 -0.506477 -0.484618 -0.448011 -0.437431 -0.436297 -0.433013 -0.418088 -0.406570 -0.402761 -0.387523 -0.383419 -0.378064 -0.365491 -0.361898 -0.359492 -0.356118 -0.350536 -0.338290 -0.335607 -0.322684 -0.312932 -0.305635 -0.302756 -0.282201 -0.271072 -0.232347 -0.223464 -0.216739 -0.206773 -0.197847 -0.190946 -0.053028 -0.039745 -0.029399 -0.003282 0.011415 0.021870 0.032281 0.051809 0.079201 0.094068 0.095727 0.100160 0.102047 0.110299 0.119597 0.126582 0.139207 0.142847 0.145292 0.150868 0.155433 0.159243 0.163762 0.169203 0.173941 0.184744 0.195729 0.199511 0.207171 0.211674 0.221363 0.229071 0.243836 0.255663 0.261474 0.265633 0.269685 0.277920 0.280239 0.284232 0.292256 0.297382 0.303303 0.308185 0.314940 0.326838 0.332252 0.348126 0.352770 0.368830 0.373069 0.375304 0.387356 0.391448 0.394860 0.403356 0.407213 0.420703 0.430754 0.435866 0.444355 0.454701 0.470203 0.482265 0.493111 0.509610 0.516031 0.526892 0.552978 0.587109 0.595796 0.603097 0.610982 0.627609 0.634972 0.643517 0.645920 0.659340 0.675168 0.683697 0.698426 0.719036 0.730316 0.753425 0.792538 0.818171 0.833890 0.851082 0.871052 0.884565 0.891756 0.918771 0.935338 0.940094 0.950687 0.963985 1.005307 1.010408 1.023364 1.038897 1.053442 1.064770 1.070665 1.107213 1.109194 1.124462 1.139325 1.162391 1.176380 1.178828 1.201899 1.245121 1.267758 1.320853 1.334803 1.344286 1.395942 1.482219 1.665725 1.739026 5.128002 5.156160 5.163901 5.190743 5.223826 5.253403 7.409551 7.469047 22.298409 22.372546 22.485251 22.524081 22.530954 22.573901 22.580769 22.603701 22.617829 22.667574 22.701692 22.782779 31.475831 41.528512 41.545650 191.648484 191.715271 121.096228 121.096208 29.115307 29.117430 22.047164 15.959637 15.956444 15.958027 15.957452 15.957621 15.957542 15.957436 15.954421 15.955814 15.954463 15.954132 15.955726 18.393249 18.393374 17.453944 17.453528 17.459373 17.460411 17.474171 17.474161 2.436883 2.715956 2.045290 1.576478 1.590570 1.531390 1.693238 2.092107 1.589148 1.693059 1.717978 1.614154 1.870494 1.683373 1.637528 1.602991 1.480594 1.274429 1.165542 1.508327 1.049079 1.432977 1.265063 1.594733 1.666452 1.384244 1.347510 1.032267 1.449264 1.278459 1.444748 1.294332 1.531346 1.566910 1.460784 1.548104 1.836520 1.586300 1.864161 1.870040 2.040513 1.646584 1.881843 1.709081 1.858058 1.881755 1.735242 1.547072 1.982578 2.266661 2.212915 1.943036 1.953504 2.323250 1.481654 1.317209 1.427714 1.530580 1.379663 1.543817 1.413930 1.333084 1.118817 1.050284 1.285465 1.191233 1.483042 1.148972 1.580845 1.191721 1.441688 1.628405 1.422424 1.330940 1.622146 1.430514 1.781116 1.184328 1.383888 1.272642 1.613336 1.363253 1.378584 1.647046 1.446061 1.527053 1.496619 1.591437 1.464866 1.359795 1.205600 2.219630 1.624765 1.888005 2.064551 1.723041 1.771074 1.924123 2.112561 2.037387 1.873452 1.814139 1.937787 2.205639 1.939517 1.729605 1.978468 2.251297 2.149676 2.306166 2.033831 2.274427 2.429988 2.456033 2.601734 2.382097 2.216205 2.571547 2.571272 2.917303 2.700422 2.381741 2.399672 2.336367 2.442820 2.504756 2.453558 2.747595 2.579828 2.593767 2.432612 2.738677 2.735644 2.754963 2.879523 2.927043 2.785888 2.946852 2.995407 3.078829 3.145309 2.939020 2.962169 2.865236 2.897356 2.925071 2.941704 2.650818 2.646152 2.701098 2.830081 2.721104 2.696532 2.650355 2.792429 2.872104 2.753836 2.776745 2.781371 2.793981 3.189090 3.212752 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6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22730 0.97835 1.00793 1.07762 0.86529 1.79154 1.80810 1.79463 0.21228 0.20998 0.21213 0.60732 0.81642 0.64252 0.41902 0.86362 0.51033 0.74107 1.22731 0.97830 1.00766 1.07694 0.86200 1.79168 1.80786 1.79495 0.21236 0.20959 0.21218 0.60836 0.81856 0.64586 0.40845 0.83013 0.54225 1.13228 0.85943 0.93880 0.89762 0.99293 1.18887 1.26879 0.18884 0.40418 0.48241 1.13251 0.85919 0.97236 0.85650 1.24314 1.07204 1.07073 0.40929 0.28560 0.37576 1.15913 0.83122 0.81754 0.67702 0.95375 0.99055 1.14638 0.08201 0.12262 0.36020 1.17447 0.81397 0.69281 1.01861 0.87846 0.88399 0.79802 0.30429 0.17537 0.20086 1.17437 0.81391 0.75333 0.35985 0.90531 0.88678 0.80193 -0.11309 -0.21882 0.21829 1.17435 0.81421 0.71942 0.76105 0.78709 0.95270 0.89620 0.12477 0.25582 0.13980 1.17438 0.81422 0.72252 0.74406 0.89853 0.93056 0.79829 0.21837 0.23983 0.08122 1.17445 0.81389 0.77303 0.33929 0.82082 0.86803 0.83722 -0.06586 -0.00594 0.18241 1.17439 0.81401 0.75381 0.54285 0.93368 0.91590 0.76195 0.19031 -0.00902 0.23828 1.17434 0.81407 0.75267 0.53254 0.96000 0.89517 0.77467 0.13818 0.03407 0.24567 1.17439 0.81415 0.75314 0.53060 0.92292 0.92001 0.76882 0.07327 0.05624 0.24317 1.17442 0.81413 0.75545 0.53935 0.90773 0.93835 0.75625 -0.03652 0.13622 0.24033 1.17451 0.81434 0.79557 0.14127 0.79099 0.86500 0.81110 0.12119 0.05080 0.14309 1.17425 0.81437 0.73309 0.70082 0.75611 0.98087 0.95287 0.07141 0.21456 0.21070 1.17425 0.81440 0.73352 0.71018 0.96007 0.81904 0.91116 0.19998 0.11599 0.18415 0.50619 0.15588 0.50892 0.21149 0.50677 0.22426 0.50993 0.21213 0.50810 0.23011 0.51139 0.23468 0.50846 0.20473 0.51573 0.25703 0.51543 0.25496 0.51074 0.26126 0.50475 0.21752 0.51051 0.26206 0.51092 0.26618 0.51019 0.26004 0.50689 0.20309 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 30 31 32 S S O O N 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 H 0.214558 0.224479 -0.354142 -0.277124 -0.140409 -0.940843 0.418149 -0.625418 -0.621988 0.262662 -0.316163 -0.321374 -0.256697 -0.225702 0.292137 -0.609046 -0.622737 0.337930 0.279588 0.268975 0.277936 0.261798 0.253930 0.286811 0.227235 0.229617 0.228000 0.277733 0.227431 0.222898 0.229762 0.290014 0.00000 -1.86258457e-01 -8.62487476e-01 9.83994574e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4734 -2.1922 2.5011 3.3594 -93.5339 -108.9378 -121.3926 -8.3128 -0.4687 -0.8559 14.4208 -0.9830 -13.4378 -8.3128 -0.4687 -0.8559 67.0387 128.5654 50.3724 11.6136 -25.5372 47.1760 29.9325 27.3167 23.7177 17.4831 -4049.5241 -2172.5134 -606.0199 -285.9302 -91.5651 -247.6080 112.2427 -119.6769 105.6890 -1048.8368 -880.8222 -511.4711 11.3530 -36.9772 -85.6538 0 -1466.5776508 6.503E-9 3.531E-5 10.7215486,-0.7308606,-9.990688,-6.1803658,-0.3484642,-0.6363396 C01 [X(C12H15N1O2S2)] -0.1862585 -0.8624875 0.9839946 @ 0.000026115 -0.000048627 0.000045118 -0.000086278 -0.000029986 0.000010399 0.000005807 0.000057191 -0.000049512 0.000013811 0.000010493 -0.000030224 0.000085911 -0.000087729 0.000002047 0.000081170 0.000062305 -0.000042849 -0.000039719 -0.000025925 -0.000028421 -0.000045746 -0.000084693 -0.000010044 0.000072342 0.000105429 -0.000040032 0.000050598 -0.000013882 0.000032344 0.000023500 -0.000043869 0.000008719 0.000016376 -0.000014623 0.000006960 0.000007122 0.000045506 0.000010980 -0.000029642 0.000022367 0.000001800 -0.000103781 0.000060791 0.000056533 -0.000049138 0.000016347 -0.000006311 -0.000029172 -0.000000851 -0.000040901 0.000003764 -0.000001540 0.000014867 0.000014033 0.000020747 0.000018462 -0.000026709 0.000027821 -0.000004826 -0.000012422 -0.000032443 -0.000000510 -0.000004991 -0.000034264 -0.000005212 -0.000005901 0.000011684 -0.000009818 -0.000001597 -0.000004721 0.000001027 -0.000011457 0.000003460 0.000011759 0.000004783 0.000005597 0.000010526 0.000008072 -0.000005581 0.000010450 -0.000003191 -0.000003736 0.000001446 0.000009432 -0.000005463 -0.000003789 -0.000005584 -0.000000569 0.000011736 0.000007444 0.000003736 -0.000007097 0.000025047 -0.000014971 0.000024374 254.26389999999986 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000210825 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H15NO2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.26389999999986 0 1 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19229.inp" -scrdir="/scratch/" chk=000210825-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 000210825 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 32 32 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 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 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 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| 0.000184 0.000057 0.112158 0.022039 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.014765e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1460.6723375792 216 492 216 71 71 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 32 32 32 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 0 0 0 254.26389999999986 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.080874 0.000000 3.375920 4.581011 0.000000 5.751796 6.580372 2.377008 0.000000 4.884347 6.447291 2.293808 2.348752 0.000000 1.914046 1.907701 2.737487 4.913625 4.677729 0.000000 2.854080 2.883166 2.390908 4.245991 4.665798 1.515217 0.000000 1.885919 2.807680 4.914789 7.247480 6.694475 2.745238 3.490682 0.000000 2.765074 1.904324 5.498727 7.759896 7.283951 2.863081 3.876837 1.531081 0.000000 3.534071 4.183961 1.422707 2.921607 3.642152 2.530860 1.425612 4.606175 5.175439 0.000000 3.780790 3.186361 3.688405 5.228597 5.980726 2.581976 1.414845 3.748917 4.053414 2.431174 0.000000 4.774884 5.327025 2.499041 2.919131 4.322703 3.845903 2.479942 5.653226 6.301344 1.410683 2.830519 0.000000 4.954318 4.574119 4.227296 5.238639 6.428888 3.873494 2.462666 4.965350 5.403850 2.809849 1.411904 2.452240 0.000000 5.362210 5.474688 3.762894 4.244233 5.723315 4.360933 2.846874 5.793174 6.385857 2.430932 2.443464 1.412612 1.412302 0.000000 4.687613 5.863580 1.429613 1.256692 1.377740 4.088557 3.708339 6.317980 6.879116 2.504921 4.909862 3.033643 5.209529 4.433917 0.000000 6.330769 7.810545 3.675152 2.830893 1.472250 6.096602 6.045027 8.157433 8.714905 4.931226 7.319973 5.390190 7.650129 6.799227 2.447581 0.000000 4.121692 6.099113 2.700081 3.701330 1.472703 4.395968 4.781490 6.005811 6.631553 4.096097 6.163740 5.060824 6.851788 6.381005 2.526060 2.509197 0.000000 2.427407 2.466173 2.428951 4.449571 4.009462 1.099751 2.170678 3.640467 3.619968 2.699693 3.418613 4.084738 4.591386 4.850341 3.568468 5.352826 3.744209 0.000000 2.473348 3.128352 4.941262 7.158927 6.918586 2.971830 3.217935 1.102526 2.197716 4.346818 3.120690 5.175505 4.179258 5.094446 6.359406 8.389531 6.416900 4.016866 0.000000 2.442148 3.795544 5.697899 8.053919 7.287684 3.740615 4.507301 1.103413 2.194431 5.511216 4.771066 6.531205 5.906606 6.692440 7.056483 8.726787 6.439544 4.537102 1.803418 0.000000 3.060795 2.474082 5.958595 8.240125 7.492476 3.412621 4.663053 2.184771 1.100944 5.866226 5.035925 7.094621 6.414445 7.318552 7.270379 8.875603 6.677291 3.915599 3.105662 2.466309 0.000000 3.758963 2.460178 6.375621 8.576210 8.277067 3.720984 4.492779 2.192039 1.103849 5.869112 4.330800 6.861585 5.585134 6.730181 7.775507 9.716423 7.689325 4.551640 2.479152 2.681544 1.809260 0.000000 3.919687 2.698172 4.548082 6.226279 6.823793 2.784605 2.158845 3.397750 3.425899 3.418909 1.094957 3.924819 2.183792 3.440331 5.835969 8.197821 6.856563 3.729929 2.756680 4.422039 4.470465 3.482696 0.000000 5.511328 6.291372 2.763236 2.334134 4.036513 4.705339 3.463643 6.572226 7.276057 2.174585 3.921085 1.090856 3.444807 2.183658 2.767012 4.874309 5.005501 4.772931 6.141769 7.395997 8.012410 7.891483 5.015043 0.000000 5.790820 5.147300 5.321992 6.251631 7.520012 4.755714 3.450402 5.503129 5.865746 3.905000 2.176191 3.444663 1.095180 2.180099 6.288660 8.725611 7.936861 5.541511 4.604915 6.399290 6.930248 5.846954 2.516807 4.351787 0.000000 6.404958 6.528910 4.659253 4.720213 6.423858 5.456169 3.942258 6.793145 7.418637 3.421962 3.438817 2.169198 2.180966 1.095407 5.120233 7.363546 7.202996 5.921780 6.026706 7.653819 8.375626 7.701640 4.351025 2.507526 2.517207 0.000000 6.738807 8.552671 4.321130 3.586518 2.127049 6.772267 6.709605 8.584172 9.282308 5.569017 7.968691 5.950765 8.253342 7.351824 3.184624 1.106508 2.802922 6.110494 8.812039 9.047793 9.424580 10.297360 8.863806 5.365398 9.320746 7.861079 0.000000 6.919816 8.145783 3.896678 2.341254 2.105535 6.451019 6.180183 8.671968 9.201739 4.950367 7.348546 5.162709 7.507478 6.531673 2.490737 1.099865 3.430814 5.743635 8.794965 9.326311 9.458451 10.150102 8.287494 4.500698 8.547044 6.974081 1.798510 0.000000 6.686977 7.984006 4.278300 3.594011 2.128348 6.408923 6.561683 8.528627 8.939138 5.587087 7.887439 6.192554 8.341191 7.589556 3.174684 1.106854 2.785673 5.531904 8.873825 9.090835 8.986083 9.968040 8.689127 5.766654 9.422935 8.212879 1.797730 1.798717 0.000000 4.736083 7.029186 3.584281 4.373708 2.115444 5.313179 5.661387 6.599515 7.365782 4.926633 7.001217 5.764147 7.623028 7.083787 3.295546 2.706261 1.106249 4.756990 7.012854 6.887361 7.369974 8.426034 7.708204 5.602717 8.695067 7.839504 2.543446 3.719766 3.031127 0.000000 4.400097 6.055608 3.324027 4.296666 2.134623 4.567001 5.211003 6.250746 6.656150 4.706630 6.624595 5.793268 7.445288 7.086517 3.180524 2.873703 1.107803 3.736863 6.801849 6.683474 6.552385 7.740436 7.213592 5.809001 8.525041 7.961110 3.310657 3.828262 2.708418 1.794977 0.000000 3.058604 5.269738 2.234231 3.904918 2.120294 3.529569 3.973232 4.938502 5.654428 3.483309 5.330078 4.573567 6.104606 5.786320 2.652158 3.433550 1.097389 3.065027 5.338606 5.370721 5.759990 6.699114 5.965831 4.719992 7.166198 6.678329 3.736034 4.218884 3.812814 1.793373 1.794840 0.000000 C12H15NO2S2 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 0 0 0 254.26389999999986 AuxInfo=1/0/N:16,17,13,14,11,12,8,9,7,10,6,15,5,4,3,1,2/E:(1,2)(7,8)(16,17)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,12.3,14.1/rA:32SSOO1NCC3CCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s1s2;s6;s1;s2s8;s3s7;s7;s10;s11;s12s13;s3s4s5;s5;s5;s6;s8;s8;s9;s9;s11;s12;s13;s14;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5413309 0.2660653 0.2004943 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= 9870 NPrTT= 48605 LenC2= 8745 LenP2D= 27361. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 6.76D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1466.24770948197 -1466.10385670187 0.143852780107 -1466.44058598614 -0.336729284270 -1466.40356116868 0.037024817459 -1466.53422410889 -0.130662940211 -1466.57632553138 -0.042101422490 -1466.57728619436 -0.000960662985 -1466.57763858210 -0.000352387733 -1466.57765574672 -0.000017164622 -1466.57757533261 0.000080414112 -1466.57757418799 0.000001144615 -1466.57757586146 -0.000001673468 -1466.57757582183 0.000000039634 -1466.57757591059 -0.000000088766 -1466.57757591297 -0.000000002378 -1466.57757591315 -0.000000000177 -1466.57757591318 -0.000000000037 -1466.57757591317 0.000000000011 -1466.57757591 18 1.461108225133e+03 -6.376708099914e+03 1.988349961288e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905344. IVT= 161530 IEndB= 161530 NGot= 402653184 MDV= 127856889 LenX= 127856889 LenY= 127809792 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= 23436 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652644 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279753385. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.04D-14 1.01D-09 XBig12= 3.55D+02 7.45D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.04D-14 1.01D-09 XBig12= 1.29D+02 3.14D+00. 96 vectors produced by pass 2 Test12= 1.04D-14 1.01D-09 XBig12= 4.63D-01 5.09D-02. 96 vectors produced by pass 3 Test12= 1.04D-14 1.01D-09 XBig12= 1.88D-04 1.13D-03. 69 vectors produced by pass 4 Test12= 1.04D-14 1.01D-09 XBig12= 2.59D-08 1.33D-05. 9 vectors produced by pass 5 Test12= 1.04D-14 1.01D-09 XBig12= 3.18D-12 2.84D-07. 3 vectors produced by pass 6 Test12= 1.04D-14 1.01D-09 XBig12= 9.37D-16 3.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 465 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.673 3.303 197.898 0.545 2.418 116.345 377.199 4.466 370.115 3.718 15.186 212.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2027.700S 2017-11-20T15:48:18.000+01:00 -88.08502 -88.08237 -18.81234 -18.74657 -14.04604 -10.04973 -9.97221 -9.96335 -9.94041 -9.93822 -9.93259 -9.93241 -9.92373 -9.90798 -9.90596 -9.90475 -9.90429 -7.68563 -7.68293 -5.70900 -5.70668 -5.70498 -5.70185 -5.69412 -5.69138 -1.01373 -0.93802 -0.86985 -0.79067 -0.76766 -0.70976 -0.68853 -0.66720 -0.66399 -0.65735 -0.64153 -0.57720 -0.56634 -0.53851 -0.51635 -0.50647 -0.48462 -0.44801 -0.43743 -0.43630 -0.43301 -0.41808 -0.40656 -0.40276 -0.38752 -0.38342 -0.37806 -0.36549 -0.36190 -0.35949 -0.35612 -0.35053 -0.33829 -0.33560 -0.32268 -0.31293 -0.30563 -0.30275 -0.28220 -0.27106 -0.23234 -0.22346 -0.21674 -0.20677 -0.19783 -0.19093 -0.05302 -0.03974 -0.02940 -0.00328 0.01143 0.02188 0.03229 0.05182 0.07920 0.09406 0.09573 0.10016 0.10205 0.11030 0.11960 0.12659 0.13923 0.14283 0.14531 0.15088 0.15544 0.15925 0.16376 0.16922 0.17395 0.18476 0.19572 0.19951 0.20718 0.21166 0.22139 0.22910 0.24382 0.25567 0.26149 0.26564 0.26969 0.27793 0.28026 0.28423 0.29226 0.29738 0.30333 0.30819 0.31494 0.32685 0.33230 0.34816 0.35278 0.36886 0.37309 0.37533 0.38736 0.39146 0.39488 0.40332 0.40722 0.42070 0.43076 0.43589 0.44435 0.45471 0.47021 0.48229 0.49311 0.50965 0.51604 0.52691 0.55299 0.58711 0.59579 0.60313 0.61102 0.62762 0.63498 0.64353 0.64594 0.65938 0.67515 0.68372 0.69846 0.71906 0.73035 0.75341 0.79256 0.81815 0.83388 0.85110 0.87106 0.88457 0.89175 0.91877 0.93535 0.94009 0.95071 0.96399 1.00531 1.01041 1.02337 1.03891 1.05345 1.06477 1.07067 1.10722 1.10921 1.12446 1.13933 1.16238 1.17639 1.17886 1.20191 1.24513 1.26775 1.32085 1.33482 1.34431 1.39600 1.48222 1.66580 1.73903 5.12803 5.15618 5.16391 5.19076 5.22385 5.25342 7.40958 7.46906 22.29841 22.37256 22.48526 22.52408 22.53096 22.57390 22.58077 22.60371 22.61784 22.66758 22.70170 22.78278 31.47584 41.52852 41.54565 191.64851 191.71529 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 30 31 32 S S O O N 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 H 0.214596 0.224505 -0.354205 -0.277216 -0.140455 -0.940962 0.418140 -0.625406 -0.621969 0.262882 -0.316302 -0.321478 -0.256691 -0.225701 0.292407 -0.609026 -0.622763 0.337948 0.279575 0.268981 0.277919 0.261792 0.253990 0.286819 0.227218 0.229604 0.227983 0.277711 0.227426 0.222901 0.229759 0.290016 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O O N C C C C C C C C C C C C 0.214596 0.224505 -0.354205 -0.277216 -0.140455 -0.603014 0.418140 -0.076850 -0.082258 0.262882 -0.062312 -0.034659 -0.029473 0.003903 0.292407 0.124094 0.119913 0.00000 2.94054922e-01 -9.84905759e-01 -8.31047629e-01 2.19673402e+02 3.30339869e+00 1.97897639e+02 5.45257725e-01 2.41773719e+00 1.16345256e+02 -11.2079 -3.9595 -0.0027 -0.0023 -0.0021 3.2425 18.5644 28.3777 45.0851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.2877 28.1112 44.9676 52.3079 73.3920 95.1225 100.0826 118.2835 132.6030 174.8779 185.6685 218.6316 228.8220 246.8297 273.8096 297.1308 357.3405 383.8250 408.0478 433.5792 441.7330 455.2881 528.0578 578.1595 591.2772 617.2769 619.3760 638.3877 652.4902 677.1918 703.3955 742.5228 765.1580 771.9004 797.1807 848.9577 849.4537 870.9353 948.0993 958.0298 982.4653 983.4660 1006.2986 1043.1401 1056.8406 1083.6895 1097.5383 1099.1099 1116.3521 1135.4458 1144.4142 1148.3439 1167.6448 1180.4451 1211.5554 1230.2340 1248.0862 1258.0257 1284.0947 1289.5453 1367.7814 1382.5664 1421.4769 1432.4897 1434.8431 1437.4789 1444.2880 1468.0001 1471.4711 1477.5446 1487.6113 1498.9577 1588.3132 1603.0770 1670.7803 2969.0426 2974.9698 3023.7567 3032.1980 3044.0663 3048.1728 3091.7541 3096.4069 3115.3396 3126.1726 3131.8072 3144.7561 3145.4179 3162.6570 3200.1722 4.4603 6.3189 3.6196 4.9022 2.5707 4.6717 1.5578 3.1780 1.1627 4.1428 5.8930 7.6078 2.3750 2.9465 5.1540 5.0791 3.5548 10.2037 5.1552 3.5377 4.2056 3.5880 4.2992 6.5124 6.5982 6.0264 6.3040 3.7749 5.0339 11.4427 6.0393 3.8584 2.0178 2.5198 5.8489 1.6662 4.3507 1.4787 1.3836 1.4583 3.4993 1.3363 2.3798 2.0804 1.3769 2.2565 1.2244 1.0994 2.4750 1.1736 1.3329 1.3739 1.3261 1.4347 2.5670 1.5980 5.3500 1.2529 1.3706 1.1674 3.1140 7.7195 1.1548 1.0836 1.2616 2.0238 1.1009 2.5258 1.0666 1.0456 1.0475 1.1624 6.7726 6.7145 8.5658 1.0381 1.0374 1.0551 1.0593 1.1002 1.1018 1.0856 1.1073 1.1083 1.0975 1.0856 1.0911 1.0959 1.0983 1.0949 0.0009 0.0029 0.0043 0.0079 0.0082 0.0249 0.0092 0.0262 0.0120 0.0746 0.1197 0.2143 0.0733 0.1058 0.2277 0.2642 0.2674 0.8857 0.5057 0.3918 0.4835 0.4382 0.7063 1.2826 1.3591 1.3529 1.4249 0.9064 1.2627 3.0917 1.7605 1.2534 0.6960 0.8846 2.1900 0.7076 1.8496 0.6609 0.7328 0.7886 1.9901 0.7615 1.4198 1.3338 0.9061 1.5613 0.8690 0.7825 1.8173 0.8915 1.0285 1.0674 1.0652 1.1779 2.2200 1.4250 4.9101 1.1683 1.3315 1.1437 3.4324 8.6938 1.3748 1.3101 1.5303 2.4639 1.3531 3.2070 1.3607 1.3450 1.3658 1.5388 10.0665 10.1665 14.0882 5.3918 5.4094 5.6836 5.7383 6.0064 6.0317 6.1142 6.2549 6.3374 6.3194 6.2734 6.3576 6.3884 6.4728 6.6065 2.5568 2.3322 2.6601 0.4006 0.8402 1.6537 0.9700 0.8411 0.1702 2.8752 2.0580 0.3190 2.4661 5.0932 1.3664 2.7300 22.8124 1.5561 0.8132 6.3388 2.2822 5.1170 1.7013 10.0897 6.8428 3.6696 1.5358 2.0818 15.1503 15.9662 17.5507 26.0062 25.1550 37.0697 37.5294 3.6857 25.1127 2.1640 1.1789 2.7326 37.9817 0.6158 5.0290 8.3172 23.6140 47.5974 1.6982 22.2516 682.7518 0.8464 6.1287 5.1499 56.4819 66.7551 111.8022 19.0399 4.3471 3.7771 0.3109 12.1245 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