Gaussian 09 GINC-KIMIK2033 CBGUSER 000026124 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 283.17876099999984 0 1 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28764.inp" -scrdir="/scratch/" chk=000026124.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000026124 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 32 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 2 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 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 R34 R35 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 1.9503 1.6234 1.6285 1.627 1.3653 1.4178 1.4175 1.3445 1.3452 1.3445 1.3451 1.407 1.393 1.3929 1.3696 1.5138 1.0934 1.0944 1.5138 1.094 1.0941 1.3938 1.0882 1.3937 1.0883 1.0832 1.3868 1.0857 1.0858 1.0936 1.095 1.0951 1.0935 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 116.9082 115.8899 117.3091 101.1415 102.0032 100.9381 126.5791 119.8496 119.7952 117.7564 117.7646 120.6677 120.2315 119.1008 120.6563 120.2453 119.0984 117.8702 120.553 121.5767 109.0101 109.8866 109.2734 109.3578 110.3355 108.9671 109.0114 109.511 109.4623 110.0159 110.0055 108.8214 121.339 119.8506 118.8103 121.3482 119.8757 118.7761 121.5783 115.9592 122.4625 119.5575 120.1455 120.297 119.5561 120.1517 120.2922 110.9546 110.6042 110.6008 108.8383 108.852 106.8773 110.9434 110.6102 110.6108 108.8433 108.8376 106.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 34 66.8041 -59.9952 -163.8576 52.5319 179.9988 -75.2901 69.0908 -59.996 -164.0182 0.0101 179.998 179.9961 -60.1729 59.3417 -179.9993 -59.5903 59.634 0.0015 179.99 179.9846 -0.0031 -0.0194 179.9924 0.018 -179.9954 0.0101 179.9984 -179.9785 0.0098 -179.9988 0.0121 -0.0102 -179.9993 179.9839 -0.0155 -0.0045 179.9962 -179.9943 0.02 -0.0069 -179.9926 -179.9862 -59.0977 59.1102 59.8561 -179.2553 -61.0475 -59.9856 60.9029 179.1107 -179.9821 -59.0906 59.1333 59.92 -179.1885 -60.9646 -59.9502 60.9413 179.1652 0.0049 -179.9972 179.9941 -0.008 -0.0008 179.9984 179.9986 -0.0022 0.0007 -179.9986 -179.9972 0.0035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 204 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9988 LenP2D= 30568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.20D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00239 0.00400 0.00476 0.00580 0.00613 0.00792 0.01473 0.02140 0.02174 0.02177 0.02178 0.02188 0.02209 0.02211 0.02226 0.02233 0.02403 0.02469 0.02497 0.02990 0.03612 0.05559 0.05632 0.05687 0.05711 0.05758 0.05836 0.05845 0.05883 0.09092 0.11233 0.11377 0.13018 0.13364 0.13600 0.14860 0.15816 0.16000 0.16000 0.16002 0.16006 0.16013 0.16023 0.16027 0.16035 0.16181 0.16573 0.17460 0.19521 0.21066 0.21998 0.22013 0.22458 0.22908 0.23490 0.23851 0.24521 0.25014 0.25303 0.25932 0.29177 0.31002 0.31309 0.34234 0.34239 0.34240 0.34289 0.34311 0.34351 0.34392 0.34406 0.34481 0.34752 0.35016 0.35062 0.35311 0.35365 0.35702 0.38688 0.39331 0.41714 0.42509 0.42753 0.43783 0.45510 0.46364 0.46433 0.46763 0.47835 0.48679 0.51715 0.52523 0.53821 0.56224 0.56277 0.69272 RFO step: Lambda=-4.47771975D-08. 1 2 0.00106327 0.00000071 0.00000040 0.00000002 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 R34 R35 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 A58 A59 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 3.88736 3.41860 3.23320 3.23763 2.61349 2.83506 2.82962 2.63063 2.52425 2.63770 2.52910 2.73904 2.69504 2.69519 2.73230 2.88154 2.08707 2.08948 2.88154 2.09254 2.08903 2.64474 2.06812 2.64336 2.06793 2.06683 2.70402 2.06998 2.06922 2.09000 2.08436 2.08402 2.08955 2.08419 2.08397 2.02139 2.10456 2.07335 1.84189 1.66059 1.68641 2.10542 2.07134 2.06395 2.04045 2.04730 2.10199 2.09707 2.08412 2.11023 2.08378 2.08917 2.10006 2.03525 2.14779 1.83842 1.88530 1.89289 1.96735 1.96142 1.91414 1.84638 1.90154 1.88963 1.95675 1.95617 1.91059 2.09022 2.06946 2.12347 2.09222 2.05940 2.13156 2.11852 2.07144 2.09321 2.10948 2.08980 2.08390 2.10115 2.09577 2.08627 1.91032 1.93542 1.93379 1.89308 1.89476 1.89554 1.91367 1.93162 1.93265 1.89377 1.89617 1.89512 1.11965 -1.25650 -2.97305 -0.39455 1.93677 -2.64932 0.86204 -1.28925 3.13817 0.20282 -2.95221 -3.11053 -1.00414 1.06931 -2.95118 -0.84436 1.23215 -0.01271 3.12936 3.13916 0.01190 0.00561 -3.13488 -0.00679 3.13899 0.00426 -3.13843 -3.13780 0.00269 3.13884 -0.01115 -0.00228 3.13091 3.13977 -0.00078 -0.00074 -3.14129 -3.12989 0.00746 -0.00213 3.13522 -3.12375 -1.03586 1.07047 1.10775 -3.08754 -0.98122 -1.06605 1.02184 3.12817 -3.12282 -1.03429 1.06823 1.08985 -3.10481 -1.00229 -1.06698 1.02154 3.12406 -0.00005 3.13917 -3.13298 0.00624 -0.00162 -3.14103 3.13889 -0.00053 0.00205 3.14148 -3.13718 0.00225 0.00000 0.00008 0.00000 -0.00003 -0.00002 -0.00008 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00003 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 0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00002 0.00030 -0.00017 0.00006 -0.00004 -0.00009 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00040 -0.00001 -0.00021 -0.00019 -0.00008 0.00000 -0.00007 0.00017 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00008 -0.00006 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00004 0.00001 -0.00006 0.00005 0.00001 0.00003 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00020 -0.00015 -0.00053 -0.00014 -0.00025 -0.00014 -0.00049 -0.00029 -0.00049 -0.00042 -0.00134 -0.00134 -0.00138 0.00022 0.00021 0.00023 -0.00001 0.00000 0.00008 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00000 -0.00007 -0.00006 0.00000 0.00001 -0.00025 -0.00021 -0.00019 -0.00022 -0.00019 -0.00016 -0.00016 -0.00012 -0.00010 0.00011 0.00010 0.00010 0.00011 0.00010 0.00011 0.00007 0.00006 0.00006 0.00000 -0.00001 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00007 -0.00002 0.00005 -0.00003 0.00000 -0.00014 -0.00005 0.00004 -0.00001 0.00003 -0.00002 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00007 0.00002 0.00001 0.00005 -0.00002 -0.00001 0.00006 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00008 0.00001 0.00000 -0.00006 0.00002 0.00002 0.00002 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00088 0.00089 0.00083 0.00026 0.00031 0.00034 -0.00041 -0.00044 -0.00047 -0.00063 -0.00060 -0.00045 -0.00044 -0.00049 0.00033 0.00035 0.00035 0.00004 -0.00002 0.00008 0.00006 0.00003 -0.00001 0.00006 -0.00001 -0.00008 -0.00004 -0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00003 0.00000 0.00000 -0.00014 -0.00006 -0.00011 -0.00004 -0.00012 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00003 -0.00003 -0.00004 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00028 -0.00011 0.00002 -0.00004 -0.00023 -0.00001 0.00004 0.00001 0.00003 -0.00002 -0.00006 0.00002 0.00003 0.00005 0.00001 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00045 -0.00006 -0.00028 -0.00017 -0.00007 0.00005 -0.00010 0.00017 0.00008 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00007 -0.00007 0.00012 -0.00001 -0.00001 -0.00009 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 -0.00004 0.00004 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00084 0.00069 0.00067 -0.00027 0.00017 0.00009 -0.00055 -0.00094 -0.00076 -0.00112 -0.00103 -0.00178 -0.00179 -0.00187 0.00056 0.00056 0.00058 0.00003 -0.00002 0.00016 0.00007 0.00004 0.00000 0.00005 -0.00003 -0.00008 -0.00004 -0.00003 0.00001 0.00004 -0.00002 -0.00001 -0.00007 0.00005 0.00004 0.00000 0.00000 -0.00020 -0.00013 -0.00011 -0.00003 -0.00037 -0.00033 -0.00033 -0.00033 -0.00029 -0.00028 -0.00019 -0.00015 -0.00014 0.00013 0.00012 0.00013 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00000 0.00000 0.00006 0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 3.88741 3.41888 3.23309 3.23765 2.61345 2.83482 2.82961 2.63067 2.52425 2.63772 2.52909 2.73897 2.69505 2.69522 2.73235 2.88156 2.08708 2.08951 2.88155 2.09254 2.08903 2.64472 2.06812 2.64335 2.06794 2.06683 2.70406 2.06998 2.06922 2.08999 2.08435 2.08403 2.08956 2.08419 2.08397 2.02184 2.10451 2.07307 1.84172 1.66052 1.68646 2.10533 2.07151 2.06403 2.04046 2.04731 2.10199 2.09704 2.08415 2.11024 2.08378 2.08917 2.10006 2.03528 2.14777 1.83850 1.88523 1.89301 1.96734 1.96141 1.91405 1.84639 1.90156 1.88961 1.95674 1.95615 1.91061 2.09021 2.06943 2.12352 2.09222 2.05937 2.13160 2.11852 2.07147 2.09319 2.10947 2.08983 2.08387 2.10115 2.09580 2.08623 1.91028 1.93545 1.93380 1.89311 1.89475 1.89552 1.91367 1.93162 1.93265 1.89377 1.89617 1.89513 1.12049 -1.25582 -2.97237 -0.39481 1.93694 -2.64923 0.86148 -1.29018 3.13741 0.20170 -2.95323 -3.11232 -1.00593 1.06744 -2.95062 -0.84380 1.23274 -0.01268 3.12933 3.13932 0.01196 0.00565 -3.13488 -0.00674 3.13896 0.00418 -3.13847 -3.13783 0.00270 3.13888 -0.01116 -0.00229 3.13085 3.13982 -0.00074 -0.00073 -3.14129 -3.13009 0.00734 -0.00224 3.13519 -3.12412 -1.03619 1.07014 1.10742 -3.08784 -0.98150 -1.06624 1.02169 3.12802 -3.12269 -1.03417 1.06836 1.08996 -3.10471 -1.00219 -1.06687 1.02164 3.12417 -0.00005 3.13916 -3.13292 0.00629 -0.00163 -3.14103 3.13888 -0.00052 0.00206 3.14148 -3.13716 0.00225 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000011 0.003612 0.001063 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.908003e-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 R30 R31 R32 R33 R34 R35 1 2 2 2 3 4 5 6 6 7 7 8 8 9 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 18 18 19 19 19 2 3 4 5 10 11 12 8 10 9 15 9 13 14 15 18 20 21 19 22 23 16 24 17 25 26 17 27 34 28 29 30 31 32 33 2.0571 1.809 1.7109 1.7133 1.383 1.5002 1.4974 1.3921 1.3358 1.3958 1.3383 1.4494 1.4262 1.4262 1.4459 1.5248 1.1044 1.1057 1.5248 1.1073 1.1055 1.3995 1.0944 1.3988 1.0943 1.0937 1.4309 1.0954 1.095 1.106 1.103 1.1028 1.1057 1.1029 1.1028 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 1 1 1 3 3 4 2 2 2 8 9 6 6 9 7 7 8 3 3 6 4 4 4 18 18 20 5 5 5 19 19 22 8 8 16 9 9 17 7 7 10 13 13 17 14 14 16 11 11 11 28 28 29 12 12 12 31 31 32 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 3 4 5 4 5 5 10 11 12 10 15 9 13 13 8 14 14 6 15 15 18 20 21 20 21 21 19 22 23 22 23 23 16 24 24 17 25 25 10 26 26 17 27 27 16 34 34 28 29 30 29 30 30 31 32 33 32 33 33 115.8168 120.5825 118.794 105.5326 95.1447 96.624 120.6318 118.6791 118.2556 116.9094 117.3014 120.4351 120.1533 119.4115 120.9076 119.3918 119.7006 120.3247 116.6114 123.0592 105.3339 108.0196 108.4547 112.7206 112.381 109.6724 105.7897 108.9504 108.2676 112.1133 112.0804 109.469 119.761 118.5713 121.6659 119.8756 117.9952 122.1293 121.3824 118.6848 119.9323 120.8641 119.7368 119.3989 120.387 120.0785 119.5344 109.4534 110.8911 110.7982 108.4654 108.562 108.6063 109.6454 110.6736 110.7328 108.5052 108.6425 108.5826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 10 10 8 8 15 15 9 9 6 6 13 13 6 6 9 9 7 7 8 8 3 3 6 6 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 8 8 24 24 9 9 25 25 13 13 27 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 3 3 3 4 4 4 5 5 5 10 10 11 11 11 12 12 12 8 8 10 10 9 9 15 15 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 17 17 17 10 10 10 11 11 11 12 12 12 6 15 18 20 21 19 22 23 9 13 3 15 8 14 10 26 7 14 7 14 16 24 16 24 17 25 17 25 7 26 7 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 17 27 17 27 16 34 16 34 14 34 14 64.151 -71.9923 -170.3431 -22.6059 110.9685 -151.7946 49.391 -73.8686 179.8036 11.6208 -169.149 -178.2204 -57.5333 61.2668 -169.0899 -48.3785 70.5972 -0.7282 179.2989 179.8605 0.6817 0.3216 -179.6153 -0.3891 179.8508 0.2442 -179.819 -179.7826 0.1541 179.8424 -0.6386 -0.1308 179.3882 179.8956 -0.0448 -0.0421 -179.9825 -179.3295 0.4277 -0.1223 179.6349 -178.9778 -59.3504 61.3331 63.4695 -176.9031 -56.2196 -61.0802 58.5472 179.2307 -178.9242 -59.2607 61.2049 62.4438 -177.8926 -57.427 -61.1337 58.5298 178.9954 -0.0031 179.861 -179.5067 0.3573 -0.0927 -179.968 179.8452 -0.0302 0.1175 179.9936 -179.747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.950310 0.000000 3.050355 1.623356 0.000000 3.037987 1.628503 2.511769 0.000000 3.059776 1.626952 2.526022 2.510871 0.000000 3.563910 2.963797 2.321814 2.985397 4.444080 0.000000 5.883032 5.041403 3.612747 5.267786 6.112216 2.778323 0.000000 4.734520 4.307681 3.543235 4.179296 5.775921 1.344505 2.390923 0.000000 5.788913 5.194167 4.053998 5.196748 6.502290 2.391043 1.344522 1.406993 0.000000 3.707388 2.672292 1.365345 3.094317 3.845687 1.345180 2.369448 2.302559 2.688693 0.000000 3.480633 2.638297 3.870088 1.417809 3.170359 4.142136 6.599075 5.232427 6.383033 4.464300 0.000000 3.660929 2.635948 3.033829 3.850027 1.417506 5.230164 6.466661 6.524236 7.063369 4.386574 4.572821 0.000000 5.236030 5.126010 4.695427 4.774382 6.680549 2.373650 3.648011 1.393020 2.413833 3.587830 5.536887 7.556559 0.000000 7.014015 6.542893 5.446382 6.443540 7.882573 3.647948 2.373724 2.413701 1.392901 4.081040 7.542550 8.454585 2.761869 0.000000 4.954293 3.916633 2.375080 4.342869 4.844610 2.369527 1.345068 2.688593 2.302579 1.369571 5.739261 5.135392 4.081063 3.587796 0.000000 6.576795 6.498800 5.947448 6.119753 8.037546 3.652907 4.146934 2.429567 2.802492 4.732038 6.853927 8.876170 1.393792 2.402620 4.928622 0.000000 7.361442 7.108886 6.260692 6.844958 8.566907 4.146895 3.652935 2.802472 2.429502 4.928625 7.755556 9.273942 2.402707 1.393712 4.731991 1.386832 0.000000 4.877245 3.936120 4.851382 2.387483 4.442099 4.713997 7.007011 5.551819 6.665824 5.180877 1.513817 5.858562 5.670334 7.672516 6.331660 6.838721 7.757733 0.000000 4.994246 3.934053 4.380253 4.837310 2.387264 6.599656 7.728789 7.892418 8.395515 5.727615 5.327178 1.513823 8.925867 9.785432 6.386045 10.248450 10.635152 6.488160 0.000000 3.060500 2.892944 4.249991 2.064095 3.686236 4.214035 6.880833 5.247590 6.520833 4.749888 1.093440 4.997937 5.360993 7.625751 6.094811 6.675336 7.702514 2.141164 5.872218 0.000000 3.769495 2.877539 4.237540 2.057265 2.826072 4.981540 7.312312 6.158765 7.241664 5.084153 1.094438 4.172910 6.566174 8.461554 6.322478 7.902017 8.760372 2.154287 4.666982 1.780820 0.000000 3.267104 2.880591 3.449751 4.308098 2.059619 5.462142 6.829536 6.746983 7.350836 4.734878 4.928197 1.094002 7.705647 8.722776 5.541220 9.029620 9.482845 6.340501 2.149936 5.126917 4.556689 0.000000 4.053889 2.880214 2.646984 4.121636 2.059102 4.951208 5.741140 6.157045 6.495203 3.899308 5.103488 1.094116 7.318728 7.871532 4.401001 8.568098 8.810706 6.292756 2.149889 5.577692 4.871745 1.779399 0.000000 4.811070 4.908148 4.834181 4.441121 6.488833 2.620673 4.537379 2.152590 3.403173 3.958752 4.962396 7.472484 1.088179 3.849982 4.736527 2.142106 3.381856 5.090136 8.818942 4.630458 6.018722 7.562660 7.392736 0.000000 7.880033 7.325164 6.082182 7.294422 8.568108 4.537760 2.621327 3.403375 2.152882 4.737025 8.457862 9.030828 3.850135 1.088338 3.959288 3.381691 2.141793 8.583737 10.321922 8.604314 9.335942 9.331663 8.347209 4.938193 0.000000 5.451020 4.281289 2.657954 4.868695 4.880670 3.360703 2.063500 3.771562 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 0.74109 1.22729 0.97795 1.00938 1.07479 0.91646 1.80517 1.80291 1.78794 0.21018 0.21076 0.21274 0.78012 0.74842 0.56947 0.86722 0.83236 0.38199 0.74223 1.22733 0.95387 1.02565 1.02455 0.38960 1.82892 1.82932 1.83439 0.16605 0.16580 0.16154 0.54288 0.54972 0.65867 0.37710 0.38168 0.28882 1.13211 0.85960 0.91922 0.91749 1.03856 1.21563 1.26657 0.25813 0.43892 0.45976 1.13222 0.85953 0.92546 0.94006 1.24924 1.02458 1.20922 0.47318 0.22103 0.42783 1.13224 0.85950 0.92684 0.93731 1.10194 1.11023 1.26906 0.33316 0.32780 0.45597 1.15965 0.83031 0.88302 0.74512 1.00710 1.06083 0.89234 -0.02024 0.16726 0.27104 1.15975 0.83024 0.89215 0.75324 0.99876 1.07428 0.85589 -0.03285 0.18558 0.26374 1.17426 0.81389 0.77580 0.28788 0.88096 0.94117 0.82339 0.03999 0.01027 0.17366 1.17424 0.81388 0.77357 0.28208 0.95480 0.87745 0.82136 -0.09996 0.12538 0.19798 1.17431 0.81416 0.78374 0.19951 0.78324 0.93251 0.85345 -0.05686 0.07848 0.17052 1.17433 0.81429 0.74903 0.57018 0.91817 0.73457 0.96730 0.13411 0.00687 0.12735 1.17432 0.81429 0.74807 0.57689 0.91166 0.74869 0.96201 0.07406 0.05542 0.14952 1.17434 0.81400 0.75622 0.53837 0.93458 0.91499 0.78643 0.03462 0.16335 0.21190 1.17435 0.81400 0.75709 0.53965 0.92713 0.92340 0.78191 0.07229 0.11839 0.20511 1.17429 0.81413 0.76693 0.47939 0.88788 0.94462 0.80973 0.14911 0.19974 0.20514 1.17439 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AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057105 0.000000 3.278053 1.809046 0.000000 3.277248 1.710937 2.803149 0.000000 3.249943 1.713279 2.600736 2.557127 0.000000 3.702470 3.018601 2.358485 3.263126 4.515062 0.000000 5.946810 5.202453 3.645548 5.732802 6.242089 2.871574 0.000000 4.845088 4.403751 3.609302 4.528719 5.898847 1.392068 2.475385 0.000000 5.864720 5.332256 4.111474 5.629881 6.644159 2.466356 1.395809 1.449435 0.000000 3.814294 2.781165 1.383000 3.428220 3.930172 1.335773 2.428389 2.324926 2.731515 0.000000 3.557827 2.764365 3.861544 1.500247 3.935207 3.379321 6.153263 4.380594 5.701996 4.064285 0.000000 3.680030 2.757973 3.216264 3.996615 1.497372 5.371898 6.659740 6.703684 7.261812 4.565244 5.310278 0.000000 5.378083 5.218000 4.800044 5.078359 6.826444 2.442593 3.764514 1.426152 2.482943 3.638322 4.494068 7.746476 0.000000 7.102571 6.710328 5.537683 6.914865 8.061947 3.759794 2.436488 2.486666 1.426236 4.157196 6.814918 8.679838 2.856447 0.000000 5.045731 4.094300 2.407208 4.789454 4.974898 2.445803 1.338345 2.754723 2.335190 1.445870 5.464681 5.345194 4.179872 3.640918 0.000000 6.683235 6.592246 6.033984 6.450318 8.183212 3.715221 4.228814 2.444201 2.833047 4.769003 5.825479 9.057631 1.399536 2.455418 4.992810 0.000000 7.449192 7.239938 6.345808 7.257763 8.730929 4.233589 3.712875 2.841529 2.445062 4.980311 6.863844 9.475139 2.461884 1.398807 4.780229 1.430905 0.000000 5.058087 4.031324 4.936699 2.405369 4.868333 4.412874 6.981513 5.223326 6.482727 5.092197 1.524846 6.342398 5.189327 7.481002 6.379697 6.380441 7.434967 0.000000 5.001912 4.024413 4.548368 4.905257 2.410366 6.744236 7.983952 8.092900 8.641667 5.926836 6.260575 1.524847 9.124609 10.065505 6.649518 10.451403 10.878419 7.073990 0.000000 3.524345 2.958900 3.678531 2.120287 4.427712 2.559800 5.379801 3.388458 4.771046 3.515079 1.104429 5.693780 3.400536 5.813245 4.866005 4.737676 5.797122 2.201325 6.822368 0.000000 3.220291 2.995934 4.433760 2.126865 4.108368 4.068546 6.911711 5.075714 6.442054 4.751989 1.105708 5.373330 5.087157 7.542350 6.191070 6.409672 7.526461 2.198114 6.285184 1.806806 0.000000 3.129437 2.897110 3.612608 4.332664 2.131951 5.518245 6.940686 6.821960 7.447395 4.845196 5.447586 1.107325 7.778173 8.835552 5.686336 9.085934 9.561006 6.638352 2.196034 5.776121 5.319439 0.000000 4.078568 3.061979 2.858119 4.392708 2.121769 5.150510 5.973974 6.393132 6.743120 4.134369 5.740128 1.105467 7.569458 8.144233 4.651359 8.807102 9.063465 6.784401 2.194202 5.957786 5.955635 1.806712 0.000000 4.981271 4.955332 4.927050 4.641745 6.606869 2.659920 4.643792 2.173595 3.468092 3.985871 3.792056 7.627526 1.094400 3.950721 4.825443 2.182782 3.463854 4.480889 8.963723 2.702854 4.268659 7.602935 7.608143 0.000000 7.920391 7.473851 6.132559 7.765687 8.714937 4.629696 2.636801 3.466563 2.167224 4.788576 7.786600 9.222550 3.950427 1.094304 3.967472 3.461933 2.186854 8.440582 10.582555 6.818413 8.537509 9.415388 8.581182 5.044554 0.000000 5.481581 4.420884 2.627026 5.262861 4.949305 3.416699 2.095848 3.847687 3.332697 2.205651 6.156120 5.079527 5.273242 4.528389 1.093718 6.064508 5.758473 7.056799 6.276221 5.693297 6.858711 5.513865 4.221529 5.896574 4.663664 0.000000 7.288337 7.331649 6.955621 7.067283 8.961598 4.602036 5.324028 3.437902 3.928323 5.748110 6.244476 9.893882 2.163189 3.439733 6.066446 1.095386 2.187735 6.687914 11.276140 5.176058 6.741883 9.876577 9.718832 2.517471 4.362046 7.144780 0.000000 5.611263 4.894795 5.819880 3.382562 5.865700 4.940699 7.547668 5.546103 6.867628 5.815605 2.161401 7.313843 5.220405 7.718263 7.090072 6.291531 7.469366 1.105979 8.081012 2.560763 2.541090 7.516219 7.772762 4.379211 8.727301 7.860348 6.417176 0.000000 5.403025 4.293735 5.375576 2.644590 4.770086 5.263308 7.794251 6.196045 7.418726 5.769508 2.177442 6.246351 6.256012 8.480450 7.066880 7.470840 8.500657 1.102994 6.755760 3.113515 2.545482 6.589855 6.811349 5.552546 9.411703 7.629099 7.789596 1.792356 0.000000 5.593378 4.285984 4.799269 2.660038 5.071545 4.223751 6.498763 4.922412 6.042279 4.827039 2.176135 6.547246 4.983669 7.001007 5.967985 6.096958 7.021770 1.102814 7.282539 2.534248 3.111234 6.981288 6.840066 4.456832 7.901867 6.631982 6.475567 1.793298 1.791371 0.000000 5.629192 4.886381 5.254112 5.929106 3.386689 7.501092 8.505549 8.812768 9.260062 6.598520 7.268737 2.163689 9.897016 10.669529 7.177324 11.194205 11.547219 8.146298 1.105745 7.771994 7.255839 2.549594 2.539659 9.789361 11.119014 6.689268 12.048409 9.143110 7.849893 8.353457 0.000000 5.666842 4.334534 4.627244 4.952965 2.647851 6.864460 7.953741 8.188523 8.669525 5.987025 6.391531 2.174633 9.262428 10.085762 6.622724 10.567475 10.941352 7.018669 1.102904 6.978881 6.573180 3.109144 2.537386 9.149250 10.562977 6.188515 11.416941 8.078514 6.657948 7.087685 1.792542 0.000000 5.037558 4.228911 5.128772 4.913065 2.665168 7.149145 8.700413 8.531290 9.228232 6.499217 6.145470 2.175294 9.440089 10.652006 7.383337 10.806364 11.359525 6.893774 1.102792 6.837197 6.020639 2.532887 3.107808 9.153834 11.249387 7.126741 11.558417 7.849000 6.449319 7.237552 1.793995 1.791014 0.000000 8.490539 8.333171 7.424990 8.326407 9.824799 5.328424 4.599214 3.936361 3.440353 6.053001 7.878788 10.556046 3.445098 2.165864 5.757296 2.188880 1.094986 8.381286 11.961964 6.807714 8.527774 10.632887 10.122464 4.360805 2.529670 6.684959 2.508386 8.341145 9.459667 7.948403 12.617772 12.017038 12.452370 0.000000 0.5257645 0.1792830 0.1544488 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= 226 227 227 227 227 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 57733 LenC2= 9930 LenP2D= 30247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.69D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1539.09691484043 -1539.13281160152 -0.035896761086 -1539.42568959586 -0.292877994341 -1539.44936438834 -0.023674792479 -1539.52600673245 -0.076642344108 -1539.52862292781 -0.002616195360 -1539.52939654027 -0.000773612457 -1539.52954699519 -0.000150454922 -1539.52958292312 -0.000035927938 -1539.52958480206 -0.000001878936 -1539.52974319800 -0.000158395934 -1539.52974377082 -0.000000572828 -1539.52974366336 0.000000107464 -1539.52974392049 -0.000000257130 -1539.52974392600 -0.000000005510 -1539.52974392713 -0.000000001126 -1539.52974392721 -0.000000000087 -1539.52974392723 -0.000000000013 -1539.52974392726 -0.000000000038 -1539.52974393 19 1.535583879514e+03 -7.115048665803e+03 2.295040876438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.96993465e-02 -2.54354814e-01 5.49645136e-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 33 34 16 15 8 8 8 7 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 0.000678218 -0.006535940 -0.049709397 -0.003462959 -0.031420941 -0.030778238 -0.016413975 0.051099866 0.028460377 -0.020987492 -0.001504839 0.036907819 0.026388070 -0.011050078 0.029720969 0.036967435 0.002385251 -0.002601489 0.013264100 0.032034843 0.012657788 0.000565489 -0.010942091 -0.004647815 -0.011660740 0.001380518 0.001388784 -0.002118833 -0.048487092 -0.021139592 0.012719319 -0.030930861 -0.000215041 0.018615636 0.030308583 -0.007587028 -0.010957939 -0.032251950 -0.012524926 -0.035517598 0.004130229 0.004327720 -0.022520901 0.042676253 0.018842181 0.016696155 -0.020174383 -0.009618383 -0.013394725 0.023156415 0.010675109 -0.005375233 0.003635762 0.006303334 0.002622186 -0.006217918 0.004700330 -0.000205418 -0.002104959 -0.010146054 0.009287576 -0.000293228 -0.000358030 -0.000301294 0.001296276 -0.010263450 -0.005675918 0.006761295 0.001243676 0.005781535 -0.001161148 -0.001111806 0.001474544 0.005543254 0.002205737 0.006139695 0.005335160 0.001839611 -0.002001402 -0.005640669 -0.002253036 0.003567024 -0.005637819 -0.001462915 0.002555580 0.001395310 0.005677520 -0.005720887 -0.001626236 -0.001916866 0.001940757 0.006102610 -0.002289730 -0.001014187 0.001438693 0.006043860 0.004246686 -0.003515926 -0.003136624 -0.006180507 0.000815758 0.000765605 0.051099866 0.016519901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1539.57953767146 -1539.57954906821 -0.000011396743 -1539.57954804686 0.000001021341 -1539.57954922434 -0.000001177478 -1539.57954923572 -0.000000011375 -1539.57954924462 -0.000000008908 -1539.57954924482 -0.000000000192 -1539.57954924489 -0.000000000072 -1539.57954924486 0.000000000025 -1539.57954924 9 1.533623654142e+03 -7.024053805713e+03 2.250948089584e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V -88.068059 -76.518539 -18.819682 -18.805074 -18.800639 -14.031192 -14.029763 -10.021521 -9.968119 -9.963270 -9.961895 -9.960581 -9.958209 -9.930428 -9.927437 -9.925760 -9.925094 -9.895570 -9.895449 -7.668720 -6.486851 -5.695345 -5.681201 -5.681079 -4.703316 -4.703083 -4.702628 -1.001700 -0.963766 -0.938094 -0.911130 -0.851457 -0.789204 -0.721550 -0.702607 -0.697269 -0.688982 -0.673049 -0.629522 -0.603695 -0.585533 -0.564751 -0.559855 -0.539367 -0.512550 -0.499060 -0.481409 -0.463083 -0.444238 -0.435385 -0.430006 -0.426905 -0.418547 -0.407951 -0.404798 -0.397864 -0.372744 -0.369282 -0.360650 -0.357034 -0.346439 -0.342269 -0.337225 -0.334567 -0.329196 -0.324270 -0.322108 -0.307377 -0.298790 -0.290419 -0.268768 -0.267719 -0.253637 -0.242044 -0.229905 -0.223909 -0.218614 -0.212400 -0.111793 -0.087811 -0.066541 -0.042835 -0.025562 -0.017376 0.016007 0.026370 0.074723 0.083115 0.089445 0.093783 0.103983 0.106868 0.109839 0.120051 0.121755 0.126450 0.130066 0.142068 0.144829 0.146784 0.164416 0.165936 0.167731 0.169434 0.185043 0.186400 0.189710 0.190867 0.193221 0.211849 0.229247 0.237910 0.240175 0.243816 0.255212 0.266291 0.270066 0.271120 0.275632 0.279817 0.282556 0.286965 0.290133 0.294994 0.303298 0.313615 0.315664 0.327939 0.330017 0.334299 0.342009 0.345120 0.348863 0.353869 0.366933 0.370795 0.381586 0.394873 0.400454 0.408829 0.417201 0.429552 0.431279 0.434429 0.442765 0.461181 0.467486 0.482202 0.490464 0.493542 0.508784 0.524373 0.548854 0.563844 0.586191 0.593316 0.599856 0.602613 0.607159 0.613106 0.617061 0.649767 0.660058 0.667241 0.679409 0.700307 0.726302 0.733490 0.773772 0.784536 0.804728 0.814838 0.838105 0.862606 0.869536 0.884848 0.900302 0.910044 0.917393 0.921562 0.934301 0.953608 0.971474 0.974467 0.993602 1.004723 1.028393 1.038033 1.063928 1.070440 1.072510 1.080805 1.093790 1.106807 1.118897 1.131280 1.151000 1.167199 1.222172 1.251642 1.256978 1.264717 1.304146 1.430758 1.452932 1.498720 1.546129 1.623822 1.758303 4.573234 4.665462 4.793689 5.127041 5.148464 5.203657 6.283109 7.295723 22.252877 22.367291 22.476029 22.488006 22.530663 22.554354 22.590740 22.613739 22.618257 22.634176 22.651549 22.749510 31.509701 31.543583 41.428566 41.473207 41.547127 166.648023 191.487495 121.096253 106.133170 29.115778 29.117362 29.117470 22.045903 22.044790 15.956220 15.954470 15.954300 15.960349 15.953906 15.959962 15.956001 15.955898 15.954303 15.954511 15.956615 15.956605 18.392813 15.610948 17.447936 17.469687 17.469971 14.678636 14.674959 14.677299 2.461236 2.552852 2.654322 1.946462 2.144419 1.566777 1.804816 1.725371 1.710948 1.564895 2.113422 1.837416 1.824439 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3.255289 2.269095 2.129788 2.134517 2.325464 2.446005 3.009218 2.815324 2.518808 2.416226 2.527353 2.381463 2.683341 2.470186 2.244848 2.389396 2.311560 2.579068 2.676035 2.622470 2.705053 2.672728 2.687592 2.918516 2.925722 2.871606 2.910048 2.883986 2.666119 2.779472 2.950534 2.882176 2.860403 2.917040 2.901112 2.888897 2.789746 2.770933 2.561286 2.542588 2.630556 2.704113 2.741104 2.833145 3.020689 2.613386 3.084950 2.745047 2.813861 2.710878 2.851726 2.758759 3.954472 3.074435 4.066969 4.810098 5.048228 5.416336 11.803238 11.476758 11.478473 13.834888 13.842533 13.764670 25.411419 29.529249 57.412784 57.410634 57.404873 57.405389 57.412597 57.400613 57.390006 57.381956 57.382084 57.397105 57.396861 57.381122 80.068623 80.068021 105.852214 105.847327 105.843072 431.508779 494.991780 1.533623654142D+03 PT7610.400S 2017-04-29T02:07:02.000+02:00 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 33 34 S P O O O N N C C C C C C C C 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98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S 0.74114 1.22721 0.97903 1.00877 1.08507 0.91894 1.80492 1.80436 1.78365 0.21085 0.21086 0.21405 0.76760 0.76149 0.50051 0.91571 0.89743 0.38649 0.74235 1.22714 0.95641 1.02422 1.03423 0.47180 1.82725 1.82730 1.83101 0.16658 0.16633 0.16283 0.51490 0.51833 0.60286 0.38704 0.35065 0.29688 1.13244 0.85926 0.94624 0.93524 0.99782 1.17895 1.22824 0.25198 0.45446 0.47261 1.13249 0.85929 0.94589 0.96339 1.25739 0.99196 1.13318 0.48110 0.26263 0.43448 1.13249 0.85930 0.94548 0.96203 1.08877 1.09710 1.19950 0.38499 0.34643 0.45341 1.15969 0.83032 0.87997 0.75986 0.99734 1.05572 0.89040 0.04147 0.15068 0.28924 1.15984 0.83020 0.89505 0.77341 1.01434 1.06174 0.82184 -0.00543 0.18191 0.26662 1.17438 0.81396 0.76960 0.36207 0.85054 0.93032 0.80062 0.03373 -0.03339 0.18634 1.17435 0.81397 0.76696 0.36571 0.93458 0.85223 0.80413 -0.08493 0.08794 0.20959 1.17442 0.81416 0.78594 0.27388 0.79434 0.91716 0.81509 -0.05395 0.08517 0.17911 1.17447 0.81421 0.75183 0.61638 0.92932 0.71229 0.92335 0.15902 0.02432 0.11358 1.17447 0.81424 0.75113 0.60511 0.89505 0.74598 0.92399 0.08396 0.07678 0.14416 1.17438 0.81404 0.75549 0.54587 0.93123 0.90884 0.77508 0.04323 0.14550 0.22340 1.17440 0.81404 0.75784 0.55088 0.91420 0.93218 0.76219 0.08723 0.09982 0.21206 1.17439 0.81415 0.77167 0.50059 0.87619 0.93442 0.78332 0.12763 0.18691 0.20922 1.17444 0.81414 0.75870 0.53437 0.92062 0.91935 0.75691 -0.00659 0.11115 0.22792 1.17442 0.81416 0.75673 0.53287 0.94438 0.89515 0.76383 0.14102 -0.02065 0.21876 1.17422 0.81437 0.72747 0.67702 0.93725 0.89532 0.88641 0.23116 0.16710 0.14785 1.17422 0.81437 0.72771 0.67618 0.86572 0.92857 0.92435 0.12408 0.21084 0.20745 0.51088 0.23896 0.51299 0.25794 0.51162 0.26221 0.51405 0.25451 0.51206 0.23862 0.51088 0.22703 0.51078 0.22828 0.51477 0.24917 0.50634 0.28579 0.50808 0.25587 0.50820 0.25578 0.50640 0.28382 0.50803 0.25523 0.50815 0.25673 0.51468 0.24779 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 33 34 S P O O O N 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 -0.218086 0.891881 -0.457234 -0.461796 -0.469506 -0.054682 0.000485 0.111823 0.075464 0.214684 -0.218767 -0.214876 -0.317067 -0.304835 -0.378495 -0.211001 -0.220666 -0.658193 -0.653484 0.250160 0.229069 0.226175 0.231444 0.249323 0.262087 0.260935 0.236054 0.207875 0.236050 0.236023 0.209775 0.236745 0.235112 0.237525 0.00000 -5.00847550e-01 -4.45925040e-01 1.47273248e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2730 -1.1334 0.3743 1.7451 -109.7987 -112.6609 -136.0391 13.2664 1.4294 -0.6154 9.7009 6.8387 -16.5395 13.2664 1.4294 -0.6154 -202.0328 -7.0540 54.6553 -23.5992 28.8015 -2.2268 -62.2270 9.9986 12.1396 -8.8367 -6181.0020 -1939.4070 -820.2732 107.5993 93.2457 -114.8531 0.4269 126.8729 -4.5196 -1381.2778 -1392.2456 -484.3486 7.5605 64.3133 -52.1293 0 -1539.5795492 4.573E-9 1.927E-5 7.2123746,5.0843717,-12.2967462,9.8632195,1.0627391,-0.4575681 C01 [X(C12H15N2O3P1S1)] -0.5008476 -0.445925 0.1472732 @ 0.000017916 -0.000005112 -0.000002315 0.000039727 -0.000048841 0.000006053 -0.000053391 0.000072709 0.000006978 -0.000035967 -0.000064753 -0.000031135 -0.000029737 0.000018177 -0.000021215 0.000015343 0.000004528 -0.000004567 0.000010958 0.000006521 -0.000002239 -0.000042345 0.000013805 0.000006340 0.000012202 -0.000032077 -0.000015622 0.000026543 -0.000009276 0.000016073 0.000056527 0.000075198 0.000028716 0.000000179 -0.000032160 0.000009254 0.000013404 -0.000002897 -0.000001537 0.000000056 0.000002442 -0.000003568 -0.000019249 0.000000680 0.000005930 -0.000001297 -0.000003746 -0.000004695 0.000000614 -0.000004942 -0.000003083 -0.000001656 -0.000010313 -0.000003920 -0.000002381 0.000010538 -0.000001698 -0.000004112 -0.000002352 0.000002448 -0.000002658 -0.000002011 -0.000005114 -0.000000850 0.000003742 0.000003343 0.000001083 0.000006810 0.000003951 0.000000926 -0.000001160 -0.000001471 -0.000002644 -0.000005071 -0.000005886 -0.000003800 0.000000149 -0.000000887 0.000002345 -0.000003816 -0.000002256 0.000002601 0.000004019 0.000001082 0.000000505 0.000002216 0.000006609 0.000001902 0.000002862 0.000006571 -0.000002572 0.000003162 0.000004270 -0.000001154 0.000002718 0.000004343 0.000000130 0.000003182 0.000005350 0.000000852 -0.000004931 -0.000006102 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000026124 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N2O3PS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.17876099999984 0 1 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20947.inp" -scrdir="/scratch/" chk=000026124-Freq.chk nprocshared=4 mem=7GB #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 000026124 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 32 31 16 16 16 14 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 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 2 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 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| 0.000157 0.000039 0.063996 0.018902 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.391071e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1699.9025418319 236 540 236 78 78 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 34 34 34 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 0 0 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.057104 0.000000 3.278052 1.809046 0.000000 3.277248 1.710937 2.803149 0.000000 3.249943 1.713278 2.600735 2.557127 0.000000 3.702470 3.018601 2.358486 3.263126 4.515062 0.000000 5.946810 5.202453 3.645549 5.732802 6.242089 2.871574 0.000000 4.845089 4.403752 3.609302 4.528719 5.898847 1.392068 2.475385 0.000000 5.864719 5.332256 4.111474 5.629880 6.644159 2.466355 1.395809 1.449434 0.000000 3.814293 2.781165 1.383000 3.428220 3.930172 1.335772 2.428390 2.324926 2.731515 0.000000 3.557827 2.764365 3.861544 1.500247 3.935207 3.379321 6.153263 4.380594 5.701995 4.064284 0.000000 3.680029 2.757972 3.216263 3.996614 1.497372 5.371898 6.659740 6.703684 7.261811 4.565244 5.310278 0.000000 5.378083 5.218001 4.800045 5.078359 6.826444 2.442593 3.764515 1.426152 2.482943 3.638323 4.494068 7.746476 0.000000 7.102571 6.710329 5.537684 6.914865 8.061948 3.759794 2.436488 2.486666 1.426236 4.157197 6.814918 8.679839 2.856447 0.000000 5.045731 4.094301 2.407208 4.789454 4.974898 2.445803 1.338344 2.754723 2.335190 1.445870 5.464681 5.345194 4.179872 3.640918 0.000000 6.683236 6.592247 6.033984 6.450318 8.183212 3.715221 4.228814 2.444201 2.833047 4.769003 5.825479 9.057631 1.399535 2.455418 4.992809 0.000000 7.449192 7.239938 6.345808 7.257763 8.730929 4.233589 3.712875 2.841529 2.445062 4.980311 6.863844 9.475139 2.461884 1.398807 4.780229 1.430904 0.000000 5.058087 4.031324 4.936698 2.405369 4.868334 4.412874 6.981513 5.223326 6.482726 5.092196 1.524846 6.342398 5.189327 7.481002 6.379697 6.380441 7.434967 0.000000 5.001912 4.024413 4.548368 4.905256 2.410366 6.744236 7.983952 8.092900 8.641667 5.926836 6.260575 1.524848 9.124609 10.065505 6.649519 10.451403 10.878419 7.073990 0.000000 3.524345 2.958901 3.678531 2.120287 4.427712 2.559800 5.379801 3.388458 4.771045 3.515078 1.104429 5.693780 3.400536 5.813245 4.866005 4.737675 5.797122 2.201325 6.822368 0.000000 3.220290 2.995934 4.433760 2.126865 4.108368 4.068547 6.911712 5.075714 6.442053 4.751989 1.105708 5.373330 5.087157 7.542351 6.191070 6.409673 7.526461 2.198115 6.285184 1.806807 0.000000 3.129436 2.897109 3.612607 4.332663 2.131950 5.518245 6.940686 6.821960 7.447395 4.845196 5.447586 1.107325 7.778173 8.835552 5.686337 9.085934 9.561006 6.638352 2.196035 5.776121 5.319438 0.000000 4.078567 3.061979 2.858118 4.392708 2.121769 5.150510 5.973973 6.393132 6.743119 4.134369 5.740128 1.105467 7.569459 8.144234 4.651359 8.807102 9.063464 6.784401 2.194203 5.957787 5.955635 1.806713 0.000000 4.981271 4.955332 4.927051 4.641745 6.606869 2.659921 4.643792 2.173595 3.468091 3.985870 3.792056 7.627526 1.094400 3.950721 4.825443 2.182783 3.463854 4.480889 8.963723 2.702853 4.268659 7.602935 7.608143 0.000000 7.920391 7.473852 6.132560 7.765686 8.714937 4.629695 2.636800 3.466563 2.167224 4.788576 7.786600 9.222550 3.950428 1.094304 3.967471 3.461933 2.186855 8.440581 10.582555 6.818413 8.537510 9.415388 8.581182 5.044554 0.000000 5.481581 4.420885 2.627026 5.262861 4.949304 3.416700 2.095848 3.847688 3.332698 2.205651 6.156120 5.079526 5.273243 4.528390 1.093719 6.064509 5.758474 7.056799 6.276222 5.693297 6.858711 5.513865 4.221528 5.896575 4.663664 0.000000 7.288337 7.331650 6.955621 7.067284 8.961599 4.602036 5.324028 3.437902 3.928323 5.748110 6.244476 9.893882 2.163189 3.439733 6.066445 1.095386 2.187735 6.687914 11.276140 5.176057 6.741883 9.876577 9.718832 2.517471 4.362046 7.144781 0.000000 5.611262 4.894796 5.819880 3.382563 5.865700 4.940699 7.547668 5.546103 6.867627 5.815605 2.161401 7.313843 5.220405 7.718264 7.090072 6.291531 7.469366 1.105979 8.081012 2.560763 2.541091 7.516218 7.772762 4.379211 8.727300 7.860348 6.417176 0.000000 5.403025 4.293735 5.375576 2.644590 4.770086 5.263308 7.794251 6.196045 7.418725 5.769507 2.177442 6.246351 6.256012 8.480450 7.066880 7.470840 8.500656 1.102994 6.755759 3.113516 2.545483 6.589855 6.811348 5.552546 9.411702 7.629099 7.789595 1.792356 0.000000 5.593378 4.285984 4.799269 2.660039 5.071545 4.223751 6.498764 4.922413 6.042279 4.827039 2.176135 6.547246 4.983669 7.001008 5.967985 6.096958 7.021770 1.102814 7.282538 2.534248 3.111234 6.981287 6.840066 4.456833 7.901867 6.631982 6.475568 1.793299 1.791371 0.000000 5.629192 4.886381 5.254112 5.929105 3.386688 7.501092 8.505549 8.812768 9.260062 6.598520 7.268736 2.163690 9.897017 10.669529 7.177324 11.194205 11.547219 8.146298 1.105745 7.771994 7.255839 2.549594 2.539660 9.789361 11.119014 6.689267 12.048409 9.143110 7.849893 8.353457 0.000000 5.666842 4.334533 4.627243 4.952965 2.647851 6.864460 7.953741 8.188523 8.669524 5.987025 6.391530 2.174632 9.262428 10.085762 6.622724 10.567475 10.941352 7.018669 1.102904 6.978882 6.573179 3.109144 2.537386 9.149250 10.562976 6.188514 11.416940 8.078514 6.657948 7.087685 1.792541 0.000000 5.037557 4.228911 5.128771 4.913065 2.665168 7.149145 8.700413 8.531291 9.228231 6.499217 6.145471 2.175295 9.440090 10.652006 7.383337 10.806364 11.359525 6.893774 1.102791 6.837198 6.020639 2.532887 3.107808 9.153834 11.249387 7.126740 11.558417 7.849000 6.449320 7.237552 1.793995 1.791014 0.000000 8.490538 8.333171 7.424990 8.326406 9.824799 5.328423 4.599214 3.936360 3.440352 6.053000 7.878787 10.556045 3.445097 2.165863 5.757295 2.188880 1.094986 8.381286 11.961964 6.807713 8.527774 10.632886 10.122463 4.360805 2.529670 6.684959 2.508386 8.341144 9.459666 7.948403 12.617772 12.017038 12.452369 0.000000 C12H15N2O3PS 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 0 0 283.17876099999984 AuxInfo=1/0/N:18,19,11,12,17,16,14,13,15,9,8,10,7,6,4,5,3,2,1/E:(1,2)(3,4)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,18.4,19.1/rA:34S1P4OOON2N2C3C3C3CCC3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6;s7s8;s3s6;s4;s5;s8;s9;s7s10;s13;s14s16;s11;s12;s11;s11;s12;s12;s13;s14;s15;s16;s18;s18;s18;s19;s19;s19;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5257646 0.1792830 0.1544488 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= 11628 NPrTT= 57733 LenC2= 9930 LenP2D= 30247. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.69D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 225 225 226 226 226 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1539.14501105933 -1539.07520635486 0.069804704469 -1539.43054489149 -0.355338536630 -1539.46588506286 -0.035340171363 -1539.57341971195 -0.107534649090 -1539.57753107446 -0.004111362509 -1539.57924047431 -0.001709399853 -1539.57948876212 -0.000248287809 -1539.57956619224 -0.000077430119 -1539.57956976654 -0.000003574308 -1539.57952584772 0.000043918827 -1539.57952525376 0.000000593956 -1539.57952637353 -0.000001119769 -1539.57952670798 -0.000000334454 -1539.57952676231 -0.000000054325 -1539.57952676478 -0.000000002471 -1539.57952676521 -0.000000000433 -1539.57952676528 -0.000000000062 -1539.57952676531 -0.000000000032 -1539.57952677 19 1.533623794986e+03 -7.024054242799e+03 2.250948379216e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 939524096 MDV= 548272610 LenX= 548272610 LenY= 548216473 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728690. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 6.28D+02 1.47D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.95D+02 2.56D+00. 102 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.35D+00 1.71D-01. 102 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 1.49D-03 3.79D-03. 81 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 2.76D-07 5.21D-05. 14 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 2.07D-11 3.33D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 3.51D-15 6.43D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 506 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.353 -19.658 193.656 -3.752 16.906 141.391 503.235 -54.261 387.774 -28.312 68.419 314.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2469S 2017-04-29T02:17:32.000+02:00 -88.06805 -76.51854 -18.81969 -18.80505 -18.80065 -14.03119 -14.02976 -10.02152 -9.96812 -9.96327 -9.96190 -9.96058 -9.95821 -9.93043 -9.92743 -9.92576 -9.92509 -9.89557 -9.89545 -7.66871 -6.48685 -5.69534 -5.68119 -5.68107 -4.70331 -4.70308 -4.70263 -1.00170 -0.96376 -0.93809 -0.91113 -0.85146 -0.78920 -0.72155 -0.70261 -0.69727 -0.68898 -0.67305 -0.62952 -0.60369 -0.58553 -0.56475 -0.55985 -0.53937 -0.51255 -0.49906 -0.48141 -0.46308 -0.44424 -0.43538 -0.43001 -0.42690 -0.41855 -0.40795 -0.40480 -0.39786 -0.37275 -0.36928 -0.36065 -0.35703 -0.34644 -0.34227 -0.33722 -0.33456 -0.32919 -0.32427 -0.32211 -0.30738 -0.29879 -0.29042 -0.26877 -0.26772 -0.25363 -0.24205 -0.22991 -0.22390 -0.21861 -0.21240 -0.11179 -0.08781 -0.06654 -0.04284 -0.02555 -0.01739 0.01601 0.02637 0.07473 0.08312 0.08945 0.09378 0.10399 0.10687 0.10984 0.12005 0.12176 0.12646 0.13007 0.14207 0.14483 0.14679 0.16442 0.16594 0.16774 0.16944 0.18505 0.18640 0.18971 0.19087 0.19322 0.21185 0.22927 0.23793 0.24019 0.24383 0.25522 0.26630 0.27007 0.27112 0.27565 0.27983 0.28256 0.28696 0.29014 0.29501 0.30331 0.31363 0.31567 0.32795 0.33003 0.33430 0.34201 0.34514 0.34887 0.35388 0.36693 0.37079 0.38162 0.39484 0.40048 0.40884 0.41721 0.42953 0.43129 0.43444 0.44279 0.46117 0.46750 0.48220 0.49046 0.49355 0.50880 0.52437 0.54883 0.56383 0.58616 0.59332 0.59985 0.60262 0.60715 0.61310 0.61707 0.64977 0.66006 0.66724 0.67939 0.70031 0.72629 0.73349 0.77376 0.78451 0.80470 0.81483 0.83813 0.86258 0.86952 0.88484 0.90030 0.91004 0.91737 0.92155 0.93430 0.95362 0.97146 0.97446 0.99360 1.00470 1.02838 1.03802 1.06392 1.07044 1.07251 1.08080 1.09378 1.10681 1.11890 1.13127 1.15100 1.16717 1.22217 1.25164 1.25697 1.26471 1.30415 1.43078 1.45294 1.49874 1.54615 1.62385 1.75827 4.57325 4.66547 4.79370 5.12705 5.14847 5.20367 6.28312 7.29573 22.25288 22.36729 22.47603 22.48800 22.53066 22.55436 22.59074 22.61374 22.61825 22.63418 22.65155 22.74951 31.50970 31.54359 41.42857 41.47320 41.54712 166.64803 191.48750 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 33 34 S P O O O N 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 -0.218032 0.891792 -0.457240 -0.461800 -0.469459 -0.054844 0.000447 0.111777 0.075494 0.214920 -0.218789 -0.214811 -0.317149 -0.304835 -0.378451 -0.210976 -0.220667 -0.658184 -0.653534 0.250141 0.229078 0.226167 0.231442 0.249340 0.262095 0.260928 0.236034 0.207871 0.236048 0.236016 0.209776 0.236757 0.235128 0.237523 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 18 19 S P O O O N N C C C C C C C C C C C C -0.218032 0.891792 -0.457240 -0.461800 -0.469459 -0.054844 0.000447 0.111777 0.075494 0.214920 0.260430 0.242798 -0.067809 -0.042741 -0.117523 0.025058 0.016856 0.021750 0.028127 0.00000 -5.40726462e-01 4.01636833e-01 -1.33924330e-01 2.88353386e+02 -1.96584143e+01 1.93655803e+02 -3.75219832e+00 1.69060765e+01 1.41391385e+02 -8.4115 0.0012 0.0016 0.0016 0.7375 5.5687 26.8170 29.3636 38.8228 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.4773 29.2187 38.7084 45.0775 56.2113 67.6052 84.0757 98.4467 105.7916 132.2685 175.0822 181.0704 203.8691 220.1692 240.6902 245.6657 261.6848 291.0689 311.4288 334.6547 350.6658 405.2275 415.0183 443.3575 493.6313 507.7890 523.6684 528.4374 541.7273 586.1558 627.2632 672.7966 696.5450 725.9837 726.9434 764.4425 774.0981 789.3382 812.6871 813.4646 872.7808 878.8538 886.6099 891.5978 902.8723 968.1742 970.1844 996.7962 1012.1342 1013.7324 1024.1819 1102.8730 1107.9323 1109.0902 1135.3196 1137.4270 1155.3588 1191.9936 1224.1857 1251.0543 1258.7933 1264.1552 1291.4465 1335.1630 1355.6533 1359.6224 1369.1876 1395.2582 1396.1230 1406.4970 1452.6159 1457.1141 1457.2907 1475.8791 1478.2242 1478.7907 1487.2663 1488.8653 1522.7068 1551.7780 1617.2906 2990.5939 2995.5351 2997.7955 3004.9246 3059.1361 3073.2962 3092.1137 3094.1349 3113.3400 3113.7143 3137.9321 3151.4126 3162.6190 3165.2680 3176.0254 3.7424 5.0473 4.1467 4.1001 2.2656 4.0611 3.8260 2.1430 5.9772 5.1533 5.5392 4.8120 3.7599 4.8309 1.6878 1.2877 2.6252 4.9119 6.0072 6.7641 5.3447 6.9814 4.0238 5.8470 4.6262 8.2974 7.6447 8.2407 3.9112 10.8412 9.3499 3.3537 5.7104 8.8708 7.6187 6.4106 1.3833 3.3086 1.0849 1.0955 5.1109 1.6187 6.1542 3.8921 1.4724 1.3662 6.1673 1.3276 2.3370 2.0714 2.8488 2.2447 2.2108 1.8567 1.4261 1.4163 1.2652 1.7951 3.3002 1.1477 1.1416 1.7407 3.0545 4.3313 1.2675 1.2566 2.3168 1.2442 1.2437 4.5525 2.7360 1.0421 1.0397 2.9877 1.1180 1.0651 1.0890 1.0821 8.5492 6.8790 6.5786 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