Gaussian 09 GINC-KIMIK2077 CBGUSER 000213325 EM64L-G09RevD.01 17-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 236.2055999999999 0 1 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6630.inp" -scrdir="/scratch/" chk=000213325.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 000213325 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 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 31.9720718 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 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 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 5 13 6 7 8 30 31 11 12 9 16 10 17 10 18 19 14 20 15 21 14 15 22 23 24 25 26 27 28 29 1.4479 1.4479 1.72 1.7278 1.4398 1.42 1.42 1.0177 1.0177 1.4051 1.4051 1.3881 1.4765 1.3881 1.4767 1.4322 1.0706 1.0706 1.3957 1.0907 1.3957 1.0907 1.399 1.399 1.097 1.097 1.1005 1.1005 1.1008 1.1003 1.1003 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 6 6 7 1 1 30 4 4 11 4 4 9 4 4 10 7 7 10 8 8 9 6 6 14 6 6 15 1 1 14 11 11 13 12 12 13 7 7 7 24 24 25 8 8 8 27 27 28 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 13 5 13 13 7 8 8 30 31 31 11 12 12 9 16 16 10 17 17 10 18 18 9 19 19 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 121.381 105.7982 109.2893 105.7987 109.289 103.7706 125.6463 125.6345 108.7192 118.1708 118.1705 108.9866 119.4676 119.4679 121.0643 107.2458 122.025 130.7292 107.2532 122.0338 130.713 108.3948 126.5333 125.0719 108.3869 126.5482 125.0649 119.0793 120.1928 120.7278 119.0792 120.1928 120.7277 119.8118 119.8119 120.3751 120.1998 119.636 120.1609 120.1998 119.6359 120.161 111.9966 111.9972 111.0576 107.4573 107.0243 107.0244 111.9631 111.9629 111.0275 107.4991 107.0562 107.0563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D72 2 2 3 3 13 13 2 2 3 3 5 5 7 7 8 8 6 6 8 8 6 6 7 7 4 4 12 12 4 4 11 11 4 4 16 16 4 4 4 9 9 9 4 4 17 17 4 4 4 10 10 10 7 7 18 18 6 6 20 20 6 6 21 21 1 1 15 15 1 1 14 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 16 16 10 10 10 10 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 30 31 30 31 30 31 14 15 14 15 14 15 11 12 11 12 9 16 9 16 10 17 10 17 14 20 14 20 15 21 15 21 10 18 10 18 24 25 26 24 25 26 9 19 9 19 27 28 29 27 28 29 8 19 8 19 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 23 132.4243 -2.4421 2.448 -132.4183 -112.5638 112.5699 -157.2953 22.3107 -22.3043 157.3017 90.2004 -90.1936 89.9365 -89.8943 -90.0704 90.0988 179.9959 -0.0061 0.0017 179.9998 -179.9944 0.0058 -0.0003 179.9999 179.9315 -0.2272 -0.2405 179.6009 -179.9315 0.2265 0.2404 -179.6015 -0.0025 179.9989 179.9997 0.001 -60.4061 60.4001 179.9973 119.5915 -119.6023 -0.0051 -0.0012 -179.9995 179.9986 0.0003 -60.4037 60.4083 -179.9977 119.5965 -119.5915 0.0025 0.0024 -179.9993 -179.999 -0.0007 -0.1416 179.2 -179.982 -0.6404 0.1417 -179.2 179.9828 0.6411 -179.8734 0.7885 0.5228 -178.8153 179.8734 -0.7885 -0.5228 178.8153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8015 LenP2D= 26099. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 6.33D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01032 0.01056 0.01075 0.01078 0.01262 0.01326 0.01353 0.01460 0.01539 0.01618 0.01763 0.01825 0.01895 0.02042 0.02059 0.02077 0.02090 0.02110 0.02123 0.02126 0.02276 0.04045 0.07133 0.07156 0.07511 0.07528 0.09410 0.10737 0.11114 0.13431 0.15849 0.15962 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16041 0.16065 0.16357 0.17083 0.18741 0.22000 0.22480 0.22816 0.24140 0.24991 0.24998 0.25000 0.25000 0.25164 0.25259 0.25967 0.28761 0.33600 0.33631 0.33636 0.33647 0.33667 0.33830 0.34013 0.34018 0.34729 0.34736 0.34961 0.35542 0.37158 0.37376 0.38073 0.39689 0.40310 0.41275 0.41822 0.41872 0.44010 0.44702 0.45016 0.45097 0.45912 0.46203 0.47499 0.49232 0.53358 0.96866 RFO step: Lambda=-2.53762927D-06. 1 2 0.00131629 0.00000080 0.00003274 0.00003274 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 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 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 D72 3.07925 3.07925 3.47634 3.55660 2.71789 2.67529 2.67502 1.95394 1.95394 2.67678 2.67678 2.64334 2.84090 2.64328 2.84075 2.72421 2.05870 2.05873 2.66783 2.06810 2.66783 2.06810 2.65234 2.65234 2.06839 2.06839 2.09292 2.09290 2.08326 2.09302 2.09300 2.08334 2.15976 1.85891 1.87692 1.85892 1.87690 1.80118 2.18254 2.18243 1.91821 1.88611 1.88613 1.97633 2.09093 2.09096 2.10125 1.86381 2.13455 2.28482 1.86396 2.13449 2.28473 1.88944 2.18007 2.21368 1.88936 2.18034 2.21348 2.09778 2.08122 2.10418 2.09778 2.08122 2.10418 2.06005 2.06006 2.16274 2.05337 2.12626 2.10325 2.05336 2.12625 2.10327 1.96477 1.96473 1.90627 1.86832 1.87792 1.87788 1.96454 1.96452 1.90611 1.86851 1.87815 1.87810 2.24005 0.09537 -0.09517 -2.23985 -2.06915 2.06936 -2.73803 0.37673 -0.37650 2.73826 1.58433 -1.58409 1.56970 -1.56111 -1.57171 1.58066 3.14056 -0.00046 -0.00119 3.14097 3.14076 -0.00040 -0.00068 3.14134 -3.14041 -0.00188 -0.00966 3.12887 3.14029 0.00156 0.00954 -3.12918 0.00255 -3.14096 -3.13969 0.00000 -1.05696 1.05671 3.14143 2.08536 -2.08415 0.00056 0.00224 -3.14114 -3.13983 -0.00002 -1.05679 1.05680 3.14156 2.08534 -2.08425 0.00051 -0.00303 3.14039 3.14052 0.00076 0.00002 3.11536 -3.13846 -0.02313 0.00021 -3.11536 3.13889 0.02332 3.12334 0.00764 0.01028 -3.10542 -3.12346 -0.00753 -0.01040 3.10553 -0.00054 -0.00054 0.00024 0.00058 -0.00005 0.00000 0.00000 -0.00023 -0.00023 -0.00005 -0.00005 -0.00004 -0.00008 -0.00004 -0.00008 -0.00009 -0.00011 -0.00011 -0.00002 -0.00001 -0.00002 -0.00001 -0.00016 -0.00016 -0.00001 -0.00001 -0.00006 -0.00005 -0.00002 -0.00006 -0.00005 -0.00002 -0.00003 -0.00006 0.00008 -0.00006 0.00008 -0.00001 0.00001 0.00003 -0.00004 -0.00003 -0.00003 0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00008 -0.00008 0.00015 -0.00006 0.00000 0.00006 -0.00006 -0.00001 0.00006 -0.00007 -0.00002 0.00004 0.00004 0.00001 0.00000 -0.00007 -0.00002 0.00005 0.00004 0.00001 0.00000 -0.00006 -0.00006 0.00006 0.00006 0.00000 0.00000 -0.00004 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00005 0.00002 0.00006 0.00002 0.00004 0.00001 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00004 -0.00008 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00011 -0.00003 -0.00008 0.00000 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00015 0.00006 0.00006 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00121 -0.00121 0.00008 -0.00003 -0.00010 -0.00002 -0.00003 -0.00080 -0.00080 0.00001 0.00001 0.00005 -0.00002 0.00005 -0.00003 -0.00014 -0.00007 -0.00007 -0.00015 0.00001 -0.00015 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00007 -0.00005 -0.00004 -0.00007 -0.00005 -0.00004 -0.00054 0.00013 0.00031 0.00013 0.00031 -0.00034 0.00007 0.00006 -0.00013 0.00079 0.00079 0.00195 0.00009 0.00007 -0.00016 0.00009 -0.00001 -0.00008 0.00009 -0.00001 -0.00008 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00005 0.00005 0.00004 -0.00009 0.00005 0.00004 -0.00009 0.00017 0.00017 -0.00034 0.00020 -0.00012 -0.00006 0.00020 -0.00012 -0.00006 -0.00022 -0.00009 0.00004 0.00009 0.00009 0.00011 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0.00002 0.00004 -0.00086 -0.00086 -0.00094 -0.00015 -0.00014 0.00029 -0.00007 0.00020 -0.00013 -0.00006 0.00020 -0.00014 0.00006 -0.00016 0.00010 0.00004 -0.00014 0.00011 -0.00014 0.00008 0.00006 -0.00014 0.00008 0.00006 -0.00034 -0.00034 0.00068 -0.00034 -0.00003 0.00035 -0.00034 -0.00003 0.00036 -0.00014 -0.00009 0.00018 0.00009 -0.00002 -0.00003 -0.00012 -0.00007 0.00018 0.00008 -0.00004 -0.00004 -0.00136 0.00081 -0.00078 0.00139 -0.00107 0.00110 -0.00027 -0.00020 0.00024 0.00031 -0.00002 0.00005 0.00141 0.00159 0.00144 0.00162 0.00010 -0.00009 0.00008 -0.00012 0.00014 -0.00008 0.00016 -0.00006 -0.00011 -0.00032 -0.00029 -0.00050 0.00007 0.00022 0.00026 0.00040 -0.00029 -0.00012 -0.00007 0.00010 0.00022 0.00018 0.00021 -0.00003 -0.00007 -0.00004 -0.00033 -0.00015 -0.00009 0.00009 0.00023 0.00020 0.00023 -0.00005 -0.00007 -0.00005 0.00039 0.00020 0.00022 0.00003 0.00061 -0.00039 0.00083 -0.00018 -0.00055 0.00039 -0.00069 0.00025 -0.00090 0.00010 -0.00096 0.00004 0.00087 -0.00006 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0.00011 0.00005 0.00010 -0.00255 -0.00081 -0.00145 0.00029 0.00073 0.00058 0.00071 -0.00052 -0.00067 -0.00053 -0.00230 -0.00066 -0.00137 0.00028 0.00064 0.00050 0.00063 -0.00042 -0.00056 -0.00043 0.00307 0.00139 0.00129 -0.00039 0.00026 -0.00002 0.00040 0.00012 -0.00022 0.00001 -0.00028 -0.00004 -0.00012 0.00016 -0.00046 -0.00018 0.00010 -0.00014 0.00044 0.00020 3.07786 3.07787 3.47802 3.55806 2.71772 2.67528 2.67502 1.95336 1.95336 2.67672 2.67672 2.64328 2.84078 2.64321 2.84063 2.72401 2.05846 2.05850 2.66777 2.06809 2.66777 2.06809 2.65207 2.65207 2.06838 2.06838 2.09278 2.09277 2.08321 2.09287 2.09287 2.08328 2.15913 1.85870 1.87764 1.85871 1.87762 1.80076 2.18255 2.18250 1.91813 1.88619 1.88621 1.97764 2.09087 2.09088 2.10138 1.86383 2.13475 2.28461 1.86398 2.13469 2.28451 1.88947 2.17988 2.21384 1.88937 2.18017 2.21364 2.09769 2.08134 2.10415 2.09769 2.08134 2.10415 2.05988 2.05989 2.16308 2.05322 2.12611 2.10355 2.05322 2.12610 2.10357 1.96442 1.96455 1.90649 1.86851 1.87799 1.87796 1.96421 1.96434 1.90633 1.86869 1.87821 1.87818 2.24036 0.09401 -0.09378 -2.24014 -2.06829 2.06854 -2.73832 0.37678 -0.37650 2.73859 1.58418 -1.58391 1.57128 -1.55954 -1.57024 1.58212 -3.14157 -0.00039 -0.00004 3.14114 -3.14158 -0.00040 0.00007 3.14125 -3.14048 -0.00209 -0.00972 3.12867 3.14034 0.00167 0.00958 -3.12908 0.00000 3.14142 -3.14114 0.00028 -1.05623 1.05729 -3.14104 2.08484 -2.08482 0.00003 -0.00007 3.14139 -3.14120 0.00025 -1.05614 1.05731 -3.14099 2.08493 -2.08481 0.00008 0.00004 -3.14141 -3.14137 0.00036 0.00028 3.11534 -3.13807 -0.02300 -0.00001 -3.11535 3.13861 0.02328 3.12322 0.00780 0.00983 -3.10560 -3.12336 -0.00767 -0.00996 3.10573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000577 0.000095 0.004153 0.001316 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.728651e-06 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 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 16 16 16 17 17 17 2 3 5 13 6 7 8 30 31 11 12 9 16 10 17 10 18 19 14 20 15 21 14 15 22 23 24 25 26 27 28 29 1.6295 1.6295 1.8396 1.8821 1.4382 1.4157 1.4156 1.034 1.034 1.4165 1.4165 1.3988 1.5033 1.3988 1.5033 1.4416 1.0894 1.0894 1.4118 1.0944 1.4118 1.0944 1.4036 1.4036 1.0945 1.0945 1.1075 1.1075 1.1024 1.1076 1.1076 1.1025 -DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 5 6 6 7 1 1 30 4 4 11 4 4 9 4 4 10 7 7 10 8 8 9 6 6 14 6 6 15 1 1 14 11 11 13 12 12 13 7 7 7 24 24 25 8 8 8 27 27 28 1 1 1 1 1 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 5 13 5 13 13 7 8 8 30 31 31 11 12 12 9 16 16 10 17 17 10 18 18 9 19 19 14 20 20 15 21 21 14 15 15 13 22 22 13 23 23 24 25 26 25 26 26 27 28 29 28 29 29 123.745 106.5077 107.5395 106.5082 107.5383 103.2002 125.0504 125.0442 109.9054 108.0661 108.067 113.2351 119.8016 119.8029 120.3926 106.7885 122.3008 130.9107 106.797 122.2974 130.9056 108.2567 124.9087 126.8345 108.2521 124.9245 126.8233 120.1939 119.2453 120.5605 120.1941 119.2453 120.5604 118.0321 118.0325 123.916 117.6494 121.8258 120.5076 117.6491 121.8254 120.5085 112.5729 112.5706 109.221 107.0469 107.5971 107.5944 112.5601 112.5584 109.2119 107.0575 107.6101 107.6074 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D71 2 2 3 3 13 13 2 2 3 3 5 5 7 7 8 8 6 6 8 8 6 6 7 7 4 4 12 12 4 4 11 11 4 4 16 16 4 4 4 9 9 9 4 4 17 17 4 4 4 10 10 10 7 7 18 18 6 6 20 20 6 6 21 21 1 1 15 15 1 1 14 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 5 5 5 5 5 5 13 13 13 13 13 13 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 16 16 16 16 16 16 10 10 10 10 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 30 31 30 31 30 31 14 15 14 15 14 15 11 12 11 12 9 16 9 16 10 17 10 17 14 20 14 20 15 21 15 21 10 18 10 18 24 25 26 24 25 26 9 19 9 19 27 28 29 27 28 29 8 19 8 19 13 22 13 22 13 23 13 23 11 22 11 22 12 23 12 128.3452 5.4643 -5.4529 -128.3338 -118.5533 118.5658 -156.8777 21.5853 -21.5721 156.8909 90.7752 -90.7619 89.9372 -89.4452 -90.0526 90.565 -180.0594 -0.0266 -0.0683 179.9645 -180.0476 -0.0232 -0.0387 179.9857 -179.932 -0.1076 -0.5534 179.2711 179.9251 0.0896 0.5465 -179.289 0.146 180.0365 -179.8907 -0.0002 -60.5593 60.5453 -180.0094 119.4823 -119.4132 0.0321 0.1281 180.026 -179.8992 -0.0013 -60.5495 60.5504 -180.0017 119.4814 -119.4186 0.0292 -0.1734 -180.0689 -180.0612 0.0433 0.0014 178.4971 -179.8207 -1.325 0.012 -178.497 179.8453 1.3363 178.9543 0.4379 0.5893 -177.9272 -178.961 -0.4315 -0.596 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.2055999999999 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.447939 0.000000 1.447939 2.525170 0.000000 5.949939 6.572441 6.572430 0.000000 1.720000 2.531991 2.531999 6.573460 0.000000 4.510133 5.172496 5.172487 1.439809 5.194717 0.000000 6.876887 7.394305 7.394460 1.420041 7.721916 2.544141 0.000000 6.872982 7.551962 7.551833 1.420016 7.201179 2.543985 2.308086 0.000000 8.127212 8.669327 8.669430 2.261019 8.831113 3.655303 1.388122 2.287387 0.000000 8.125193 8.753275 8.753237 2.261076 8.553774 3.655283 2.287530 1.388086 1.432197 0.000000 4.010084 4.991784 4.328950 2.457154 4.708679 1.405058 3.402661 3.403462 4.504322 4.504748 0.000000 4.010085 4.328977 4.991792 2.457159 4.708629 1.405058 3.402360 3.403673 4.504133 4.504780 2.446576 0.000000 1.727756 2.595086 2.595080 4.222185 2.712617 2.782377 5.181240 5.178406 6.407674 6.406287 2.422707 2.422707 0.000000 2.710272 3.849795 2.947988 3.729736 3.507480 2.414220 4.665284 4.665066 5.843892 5.843826 1.395721 2.808466 1.398971 0.000000 2.710273 2.948022 3.849809 3.729738 3.507412 2.414220 4.665066 4.665219 5.843747 5.843851 2.808465 1.395721 1.398970 2.427654 0.000000 6.711931 7.104201 7.104522 2.533841 7.842144 3.043212 1.476518 3.716434 2.604157 3.741604 3.686068 3.685544 5.150554 4.712964 4.712557 0.000000 6.703439 7.457776 7.457464 2.534090 6.673394 3.043235 3.716672 1.476703 3.741605 2.604125 3.687969 3.688471 5.144595 4.712765 4.713155 5.039843 0.000000 9.070715 9.569850 9.570013 3.301150 9.847856 4.655097 2.200539 3.314720 1.070587 2.226975 5.459606 5.459345 7.365487 6.790967 6.790759 3.000011 4.734818 0.000000 9.067378 9.710895 9.710818 3.301214 9.381781 4.655076 3.314784 2.200615 2.226877 1.070553 5.460269 5.460353 7.363265 6.790881 6.790947 4.734753 3.000033 2.662397 0.000000 4.876642 5.959793 4.958524 2.679967 5.507774 2.169174 3.435082 3.439165 4.366191 4.368242 1.090723 3.432420 3.415633 2.166432 3.899146 3.796523 3.804842 5.254578 5.257750 0.000000 4.876643 4.958561 5.959810 2.679975 5.507693 2.169175 3.434560 3.439532 4.365848 4.368300 3.432421 1.090723 3.415632 3.899147 2.166431 3.795631 3.805696 5.254103 5.257902 4.329248 0.000000 2.862608 4.186384 2.568897 4.614304 3.571641 3.410076 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74090 1.22759 0.97474 1.00648 1.15751 0.38560 1.80089 1.79723 1.80126 0.20792 0.20921 0.20668 0.76480 0.71210 0.77025 0.46850 0.45696 0.17858 1.13253 0.85905 0.95742 1.01674 1.21838 1.18082 1.01453 0.44410 0.42667 0.30928 1.13253 0.85905 0.95742 1.01674 1.21838 1.18095 1.01441 0.44410 0.42677 0.30918 1.15916 0.83102 0.81703 0.77911 0.95428 0.98017 1.16126 0.10376 0.13848 0.43505 1.15926 0.83119 0.82477 0.79923 1.17119 0.95792 0.98522 0.55232 0.27796 0.25797 1.17438 0.81397 0.76687 0.35995 0.82940 0.79626 0.94807 -0.14589 0.19823 -0.17063 1.17435 0.81421 0.75928 0.27387 0.87181 0.84503 0.85817 -0.04052 -0.11256 0.22305 1.17435 0.81421 0.75909 0.27353 0.87989 0.83654 0.85909 -0.04070 -0.11312 0.22355 1.17430 0.81422 0.74601 0.50947 0.92283 0.90433 0.82500 0.14908 0.09339 0.28196 1.17430 0.81422 0.74602 0.50937 0.92014 0.90708 0.82487 0.14009 0.10261 0.28224 1.17437 0.81399 0.75567 0.54117 0.92666 0.75799 0.94143 0.05298 0.23213 0.15848 1.17437 0.81399 0.75567 0.54116 0.92666 0.75799 0.94143 0.05298 0.23213 0.15848 1.17422 0.81389 0.74979 0.54774 0.86054 0.85789 0.95853 -0.11296 0.23593 0.03287 1.17437 0.81401 0.75436 0.54066 0.93274 0.74458 0.94420 -0.01638 0.20637 0.10791 1.17437 0.81401 0.75436 0.54066 0.93274 0.74459 0.94419 -0.01637 0.20637 0.10790 1.17414 0.81431 0.72254 0.71178 0.93671 0.89027 0.93064 0.23933 0.16883 0.21580 1.17414 0.81431 0.72265 0.71104 0.93469 0.89242 0.93013 0.23663 0.17361 0.21553 0.52263 0.21967 0.52268 0.21982 0.51231 0.21219 0.51231 0.21218 0.50788 0.21290 0.50788 0.21290 0.51117 0.25380 0.51117 0.25379 0.50936 0.24515 0.51136 0.25476 0.51136 0.25476 0.50945 0.24511 0.48698 0.16412 0.48698 0.16412 -1.2641 3.0155 0.0010 3.2697 -122.6806 -103.1422 -106.8394 17.9492 0.0063 -0.0011 -11.7932 7.7452 4.0480 17.9492 0.0063 -0.0011 -127.8224 0.8014 -0.0046 -38.1648 91.5693 0.0327 -30.2868 7.6627 -0.0096 0.0089 -6202.9615 -947.3539 -455.7213 466.5611 0.1743 18.5976 0.0335 0.0619 0.0186 -1045.6996 -1237.0621 -249.5667 0.0717 -0.0212 39.8676 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 0 236.2055999999999 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629468 0.000000 1.629470 2.874060 0.000000 6.095687 6.761438 6.761401 0.000000 1.839600 2.782584 2.782596 6.775759 0.000000 4.657473 5.372936 5.372908 1.438245 5.398989 0.000000 6.999425 7.545202 7.547132 1.415700 7.912799 2.532081 0.000000 7.010845 7.739341 7.737302 1.415558 7.382698 2.531885 2.317890 0.000000 8.265437 8.835154 8.836607 2.259382 9.031708 3.651439 1.398797 2.301697 0.000000 8.271466 8.939397 8.937918 2.259365 8.748097 3.651379 2.301790 1.398764 1.441587 0.000000 4.140099 5.211923 4.483153 2.469823 4.897677 1.416492 3.403605 3.404259 4.514530 4.514176 0.000000 4.140102 4.483245 5.211953 2.469841 4.897522 1.416493 3.400029 3.408019 4.512113 4.516561 2.458275 0.000000 1.882073 2.836510 2.836492 4.213790 2.916775 2.775545 5.158045 5.159135 6.395568 6.396130 2.408747 2.408744 0.000000 2.827560 4.084977 3.092931 3.763684 3.684387 2.451722 4.684227 4.685361 5.872839 5.872891 1.411753 2.843163 1.403557 0.000000 2.827565 3.093019 4.085009 3.763698 3.684251 2.451726 4.681574 4.688153 5.870950 5.874758 2.843167 1.411753 1.403556 2.477567 0.000000 6.809658 7.216256 7.220512 2.557105 8.026142 3.046438 1.503339 3.750215 2.640249 3.783186 3.692369 3.685491 5.123787 4.727841 4.722351 0.000000 6.835439 7.654466 7.650183 2.556871 6.826797 3.046050 3.750143 1.503260 3.783008 2.640094 3.694047 3.701288 5.126206 4.730601 4.736382 5.092531 0.000000 9.206775 9.723806 9.726254 3.311700 10.056561 4.658737 2.210789 3.355063 1.089414 2.268927 5.475405 5.471745 7.356008 6.822716 6.819727 3.016528 4.805368 0.000000 9.217207 9.903755 9.901334 3.311741 9.566905 4.658736 3.355121 2.210930 2.268834 1.089433 5.475092 5.478681 7.357049 6.823025 6.825959 4.805492 3.016614 2.747648 0.000000 5.009519 6.192679 5.088128 2.682030 5.698642 2.172288 3.428696 3.431230 4.366015 4.366032 1.094390 3.443121 3.411592 2.182166 3.937370 3.801026 3.806654 5.260946 5.261327 0.000000 5.009526 5.088292 6.192769 2.682057 5.698316 2.172288 3.422534 3.437704 4.361654 4.370328 3.443121 1.094389 3.411589 3.937367 2.182164 3.789436 3.818837 5.254301 5.267833 4.335314 0.000000 2.933038 4.403748 2.628044 4.661943 3.711261 3.455064 5.511761 5.523361 6.668515 6.673682 2.195628 3.937094 2.174342 1.094544 3.458579 5.482464 5.508494 7.582363 7.591315 2.545509 5.031334 0.000000 2.933063 2.628233 4.403848 4.661955 3.710989 3.455064 5.507823 5.527484 6.665600 6.676542 3.937099 2.195624 2.174352 3.458586 1.094544 5.474204 5.517144 7.577656 7.595911 5.031336 2.545503 4.344491 0.000000 6.376120 6.933238 6.558614 2.912705 7.671986 3.069444 2.182862 4.181953 3.364341 4.384969 3.271149 3.876286 4.786500 4.198858 4.689215 1.107527 5.402157 3.779366 5.418495 3.247673 4.263418 4.790165 5.530703 0.000000 6.375293 6.553518 6.937737 2.912573 7.669479 3.068915 2.182822 4.182213 3.363966 4.385863 3.882591 3.262335 4.785677 4.694306 4.191570 1.107513 5.402267 3.778737 5.419663 4.273841 3.232926 5.538629 4.779484 1.781115 0.000000 7.853325 8.202152 8.207141 3.447565 9.115198 4.121783 2.136949 4.447691 2.782361 4.147860 4.743045 4.735909 6.205988 5.790601 5.784629 1.102414 5.885914 2.734478 5.051164 4.731057 4.718640 6.491243 6.481946 1.783304 1.783262 0.000000 6.405576 7.069663 7.418246 2.912247 6.294919 3.068725 4.181775 2.182675 4.384688 3.364088 3.884810 3.281684 4.789014 4.697925 4.208932 5.402080 1.107580 5.418269 3.779376 4.279734 3.269840 5.567100 4.832666 5.771553 5.489769 6.262123 0.000000 6.404969 7.421718 7.063497 2.912221 6.296495 3.068436 4.181886 2.182645 4.385521 3.363753 3.272630 3.891747 4.788486 4.201527 4.703620 5.401929 1.107567 5.419345 3.778817 3.254453 4.290948 4.821646 5.575667 5.489491 5.771199 6.262157 1.781322 0.000000 7.882232 8.699346 8.694397 3.447295 7.754149 4.121425 4.447527 2.136798 4.147528 2.782016 4.744568 4.751984 6.208634 5.793408 5.799616 5.885840 1.102458 5.050912 2.734349 4.736562 4.749446 6.519406 6.529016 6.262123 6.262446 6.564158 1.783530 1.783490 0.000000 2.373391 3.492006 2.689058 7.393050 1.033979 6.029849 8.525833 7.978452 9.638229 9.341987 5.322154 5.706908 3.571262 4.048302 4.546000 8.627335 7.388143 10.660763 10.145864 5.982967 6.578629 3.791756 4.677350 8.169676 8.353265 9.709270 6.956504 6.733435 8.287884 0.000000 2.373403 2.689071 3.491957 7.393212 1.033980 6.029998 8.524940 7.979793 9.637572 9.342990 5.707167 5.322164 3.571368 4.546203 4.048321 8.625310 7.390967 10.659562 10.147440 6.579039 5.982805 4.677622 3.791620 8.353569 8.164828 9.706850 6.735046 6.961241 8.291164 1.726780 0.000000 1.0489622 0.1932051 0.1823224 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= 200 200 200 200 200 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 7964 LenP2D= 25830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.22D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.80432566594 -1122.01541727748 -0.211091611530 -1122.24134387097 -0.225926593493 -1118.84948247818 3.391861392790 -1122.07240143205 -3.222918953874 -1122.41115188918 -0.338750457127 -1122.42419223433 -0.013040345148 -1122.42510508008 -0.000912845757 -1122.42617725127 -0.001072171189 -1122.42619277082 -0.000015519542 -1122.42619379345 -0.000001022637 -1122.42629309174 -0.000099298285 -1122.42629349344 -0.000000401698 -1122.42629341423 0.000000079208 -1122.42629353170 -0.000000117476 -1122.42629353488 -0.000000003174 -1122.42629353505 -0.000000000173 -1122.42629353516 -0.000000000112 -1122.42629353517 -0.000000000011 -1122.42629354 19 1.119628838133e+03 -5.268307813395e+03 1.708644903321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.97332680e-01 1.18638544e+00 4.04018745e-04 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 16 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 -0.052088539 0.101591346 0.000037879 0.055630021 -0.069448536 0.161080610 0.055631482 -0.069328995 -0.161131996 -0.008908984 0.000201050 0.000003576 0.014252506 0.044401833 0.000016537 -0.017327974 0.000813286 -0.000001652 0.001724030 0.008186814 0.000000120 0.001373869 -0.008162929 -0.000001505 0.002881101 0.005733249 0.000004126 0.002693294 -0.005894451 -0.000004135 -0.002789911 -0.000357817 -0.000486499 -0.002789975 -0.000360830 0.000486658 -0.059856779 0.001354530 -0.000001124 0.009455202 0.000354926 -0.015638097 0.009454139 0.000343552 0.015638850 0.003605509 -0.012098666 -0.000002079 0.004025724 0.011623481 0.000000405 -0.009440930 -0.009973540 0.000000242 -0.008986524 0.010435968 0.000000860 -0.001845013 -0.000015707 -0.001045560 -0.001845032 -0.000015477 0.001045507 0.001063252 -0.000427590 0.001625747 0.001063585 -0.000426149 -0.001625567 0.003664676 -0.002096190 -0.003031803 0.003665349 -0.002096441 0.003031647 -0.002025814 0.000966702 0.000000321 0.003843732 0.001973901 0.003107821 0.003842493 0.001974565 -0.003108174 -0.002086398 -0.000806494 0.000000035 -0.003939673 -0.004217688 -0.012692649 -0.003938419 -0.004227702 0.012689899 0.161131996 0.030939569 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1122.49588278046 -1122.49590128814 -0.000018507683 -1122.49589063300 0.000010655143 -1122.49590734857 -0.000016715571 -1122.49590811072 -0.000000762155 -1122.49590812399 -0.000000013267 -1122.49590813381 -0.000000009815 -1122.49590813401 -0.000000000209 -1122.49590813414 -0.000000000124 -1122.49590813416 -0.000000000026 -1122.49590813 10 1.117933056205e+03 -5.195989340924e+03 1.673868018396e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 402653184 MDV= 175201612 LenX= 175201612 LenY= 175158735 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= 21321 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 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 -88.320320 -18.778085 -18.778085 -14.045543 -14.041778 -9.980314 -9.976436 -9.951457 -9.951435 -9.945103 -9.945084 -9.927103 -9.926952 -9.899673 -9.898687 -9.880960 -9.880684 -7.911096 -5.930720 -5.929715 -5.928109 -0.991613 -0.905361 -0.895581 -0.829910 -0.821926 -0.750007 -0.719692 -0.705499 -0.693047 -0.655825 -0.637779 -0.593973 -0.579775 -0.571133 -0.524802 -0.514874 -0.495123 -0.488672 -0.460258 -0.458683 -0.440602 -0.431819 -0.416876 -0.405994 -0.403241 -0.386953 -0.384453 -0.374615 -0.369927 -0.361573 -0.356715 -0.349915 -0.343388 -0.327867 -0.314531 -0.314116 -0.284211 -0.272200 -0.267736 -0.263424 -0.254509 -0.252661 -0.241694 -0.207493 -0.171844 -0.097798 -0.091841 -0.077363 -0.031988 -0.015499 -0.002054 0.000877 0.046063 0.046281 0.059333 0.073917 0.089606 0.096877 0.110882 0.114086 0.116812 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22.504046 22.543088 22.591623 22.608461 22.636167 22.664142 22.669654 22.745106 22.755882 31.369135 31.544785 41.418719 41.428844 191.585837 121.098342 29.118872 29.118970 22.044665 22.047611 15.955991 15.953275 15.953395 15.955591 15.953339 15.955349 15.957511 15.957532 15.956207 15.956192 15.956004 15.955656 18.407703 17.469985 17.476134 17.477365 2.553911 1.817226 2.839428 2.086892 1.555159 1.696404 1.630570 1.502294 1.927561 1.389749 2.396075 1.480914 1.600692 1.859249 1.261093 1.416423 1.771964 1.422935 2.231997 1.383617 1.408609 1.286901 1.178112 1.515587 2.509054 1.156128 1.096524 1.324884 0.942188 1.079529 1.384806 1.346624 1.395209 1.281492 1.246006 1.383527 1.968160 1.328384 1.207919 2.120669 2.239293 2.343509 1.976658 1.437960 1.258958 2.476267 2.690570 1.403849 2.680786 2.810676 2.349430 2.092489 1.453666 1.274980 1.730531 1.376012 1.119775 1.159021 1.553534 1.398504 1.106487 1.235161 1.227536 0.931876 1.346656 1.522515 1.431298 1.120545 1.008961 1.219075 1.072350 0.956252 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80.072335 105.855764 105.853778 495.373488 1.117933056205D+03 PT2635.600S 2017-11-17T06:38:48.000+01:00 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 S 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 1.132799 -0.559526 -0.559527 -0.359327 -0.817029 0.429377 0.333298 0.333577 -0.420595 -0.420948 -0.354871 -0.354861 -0.118445 -0.202819 -0.202813 -0.804336 -0.805145 0.257703 0.257499 0.275503 0.275503 0.279226 0.279222 0.235033 0.235034 0.245485 0.233876 0.233877 0.245433 0.348896 0.348899 0.00000 -9.98031 -9.97644 -9.95146 -9.95143 -9.94510 -9.94508 -9.92710 -9.92695 -9.89967 -9.89869 -9.88096 -9.88068 -7.91110 -5.93072 -5.92972 -5.92811 -0.99161 -0.90536 -0.89558 -0.82991 -0.82193 -0.75001 -0.71969 -0.70550 -0.69305 -0.65582 -0.63778 -0.59397 -0.57978 -0.57113 -0.52480 -0.51487 -0.49512 -0.48867 -0.46026 -0.45868 -0.44060 -0.43182 -0.41688 -0.40599 -0.40324 -0.38695 -0.38445 -0.37462 -0.36993 -0.36157 -0.35671 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1.17234 1.19277 1.21612 1.26770 1.31193 1.36286 1.37317 1.38834 1.43372 1.50227 1.52271 5.02627 5.04359 5.08496 7.34586 22.26611 22.40514 22.46060 22.50405 22.54309 22.59162 22.60846 22.63617 22.66414 22.66965 22.74511 22.75588 31.36914 31.54478 41.41872 41.42884 191.58584 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 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 -88.32032 -18.77809 -18.77808 -14.04554 -14.04178 -9.98031 -9.97644 -9.95146 -9.95143 -9.94510 -9.94508 -9.92710 -9.92695 -9.89967 -9.89869 -9.88096 -9.88068 -7.91110 -5.93072 -5.92972 -5.92811 -0.99161 -0.90536 -0.89558 -0.82991 -0.82193 -0.75001 -0.71969 -0.70550 -0.69305 -0.65582 -0.63778 -0.59397 -0.57978 -0.57113 -0.52480 -0.51487 -0.49512 -0.48867 -0.46026 -0.45868 -0.44060 -0.43182 -0.41688 -0.40599 -0.40324 -0.38695 -0.38445 -0.37462 -0.36993 -0.36157 -0.35671 -0.34991 -0.34339 -0.32787 -0.31453 -0.31412 -0.28421 -0.27220 -0.26774 -0.26342 -0.25451 -0.25266 -0.24169 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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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 0.74105 1.22736 0.97787 1.00502 1.14722 0.58295 1.79835 1.79516 1.79708 0.20922 0.21009 0.20745 0.71449 0.66920 0.71742 0.52430 0.47090 0.25476 1.13287 0.85889 0.98042 1.01417 1.21600 1.16332 0.88044 0.49413 0.46860 0.32753 1.13287 0.85889 0.98042 1.01417 1.21607 1.16489 0.87879 0.49417 0.46957 0.32653 1.15915 0.83102 0.81794 0.77495 0.95528 0.98342 1.15952 0.10447 0.13461 0.43336 1.15965 0.83077 0.85691 0.86414 1.12850 0.87838 0.97156 0.50708 0.30818 0.21309 1.17439 0.81400 0.76507 0.36417 0.82902 0.79833 0.93990 -0.14452 0.20077 -0.15651 1.17438 0.81423 0.75838 0.29436 0.87024 0.83517 0.85603 -0.04052 -0.10464 0.22433 1.17438 0.81423 0.75824 0.29367 0.87495 0.83025 0.85676 -0.04118 -0.10502 0.22479 1.17433 0.81424 0.74508 0.52307 0.91292 0.89812 0.82283 0.14008 0.08951 0.28392 1.17433 0.81424 0.74507 0.52308 0.91126 0.89975 0.82279 0.13481 0.09512 0.28407 1.17441 0.81400 0.75638 0.55029 0.91692 0.75331 0.93811 0.05060 0.23560 0.15535 1.17441 0.81400 0.75638 0.55029 0.91690 0.75332 0.93811 0.05053 0.23558 0.15545 1.17446 0.81389 0.75211 0.59222 0.77563 0.84096 0.95230 -0.07727 0.24157 -0.01837 1.17438 0.81405 0.75543 0.54771 0.92394 0.74836 0.94239 -0.00286 0.21250 0.10207 1.17438 0.81405 0.75543 0.54770 0.92396 0.74842 0.94232 -0.00277 0.21252 0.10194 1.17417 0.81433 0.72164 0.72014 0.93257 0.87876 0.92692 0.23291 0.17048 0.21893 1.17417 0.81433 0.72172 0.71942 0.93098 0.88049 0.92639 0.23158 0.17370 0.21871 0.51435 0.23885 0.51439 0.23907 0.51073 0.21662 0.51073 0.21661 0.50619 0.20731 0.50619 0.20732 0.50831 0.25761 0.50835 0.25758 0.50886 0.24839 0.50839 0.25862 0.50843 0.25859 0.50891 0.24841 0.48526 0.17703 0.48526 0.17703 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 S 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 0.950109 -0.536359 -0.536365 -0.353717 -0.718276 0.415382 0.318037 0.318925 -0.404105 -0.404534 -0.344975 -0.344989 -0.047504 -0.217974 -0.217957 -0.790837 -0.791488 0.246798 0.246544 0.272657 0.272660 0.286499 0.286485 0.234078 0.234069 0.242751 0.232995 0.232984 0.242685 0.337710 0.337712 0.00000 -4.42933712e-01 1.14209294e+00 3.49455406e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1258 2.9029 0.0089 3.1136 -120.3380 -105.3132 -107.8144 18.0836 0.0573 -0.0346 -9.1828 5.8420 3.3408 18.0836 0.0573 -0.0346 -105.8702 -5.6800 0.1926 -48.2377 96.9226 0.3491 -33.6436 7.8132 -0.0291 0.0975 -6293.9164 -995.8888 -495.7978 513.9976 1.9486 -4.4811 0.8216 0.9608 0.7417 -1114.8774 -1298.8369 -262.8798 0.3131 -0.1125 41.9360 0 -1122.4959081 8.995E-9 1.886E-4 -6.8272002,4.3433888,2.4838115,13.4447305,0.0425786,-0.0257271 C01 [X(C12H14N2O2S1)] -0.4429337 1.1420929 0.0034946 @ 0.000660996 -0.000725760 -0.000000877 -0.000084734 0.000224456 -0.000487374 -0.000084157 0.000221550 0.000487442 0.000054903 0.000013542 -0.000023059 0.000360391 0.000341011 0.000001076 0.000099613 -0.000006082 -0.000004605 0.000061156 -0.000015948 0.000220151 0.000058281 0.000009822 -0.000178696 -0.000062253 0.000017108 -0.000314278 -0.000062897 -0.000005414 0.000298554 -0.000066543 0.000014338 0.000015051 -0.000071366 -0.000015170 -0.000015407 -0.000964735 0.000020098 -0.000000414 0.000207897 0.000012309 0.000093066 0.000208654 0.000016491 -0.000094043 -0.000038259 -0.000025166 0.000038444 -0.000033800 0.000030310 -0.000031498 0.000098691 0.000054868 -0.000039822 0.000098786 -0.000051004 0.000036975 0.000011688 -0.000008276 -0.000000742 0.000011293 -0.000005117 0.000000367 -0.000032035 0.000001593 -0.000010664 -0.000032827 0.000000531 0.000010866 -0.000054363 0.000053156 0.000030262 -0.000037283 0.000025950 -0.000028981 0.000022917 -0.000001619 -0.000003806 -0.000051041 -0.000046838 -0.000031118 -0.000035353 -0.000023721 0.000029720 0.000030203 0.000004622 0.000003863 -0.000137235 -0.000066723 0.000178225 -0.000136587 -0.000064919 -0.000178677 236.2055999999999 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000213325 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H14N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.2055999999999 0 1 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13695.inp" -scrdir="/scratch/" chk=000213325-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 000213325 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 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 31.9720718 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 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 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| 0.000963 0.000189 0.016299 0.004604 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.087737e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.6923697711 206 476 206 66 66 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 31 31 31 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 0 236.2055999999999 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.629468 0.000000 1.629470 2.874060 0.000000 6.095687 6.761438 6.761401 0.000000 1.839600 2.782585 2.782596 6.775759 0.000000 4.657473 5.372936 5.372908 1.438245 5.398990 0.000000 6.999426 7.545202 7.547133 1.415700 7.912800 2.532081 0.000000 7.010845 7.739340 7.737302 1.415558 7.382698 2.531884 2.317891 0.000000 8.265437 8.835154 8.836607 2.259382 9.031708 3.651439 1.398797 2.301698 0.000000 8.271466 8.939396 8.937918 2.259365 8.748098 3.651379 2.301790 1.398764 1.441588 0.000000 4.140098 5.211922 4.483152 2.469824 4.897677 1.416492 3.403605 3.404260 4.514530 4.514177 0.000000 4.140102 4.483245 5.211954 2.469841 4.897523 1.416492 3.400029 3.408019 4.512113 4.516561 2.458274 0.000000 1.882073 2.836510 2.836492 4.213790 2.916776 2.775545 5.158045 5.159135 6.395568 6.396130 2.408746 2.408744 0.000000 2.827560 4.084977 3.092930 3.763685 3.684387 2.451723 4.684227 4.685361 5.872840 5.872891 1.411752 2.843163 1.403556 0.000000 2.827564 3.093018 4.085008 3.763698 3.684252 2.451726 4.681575 4.688153 5.870950 5.874758 2.843166 1.411754 1.403556 2.477567 0.000000 6.809658 7.216255 7.220511 2.557105 8.026142 3.046438 1.503339 3.750215 2.640250 3.783186 3.692369 3.685491 5.123786 4.727840 4.722351 0.000000 6.835438 7.654465 7.650182 2.556871 6.826797 3.046050 3.750142 1.503260 3.783008 2.640094 3.694047 3.701287 5.126205 4.730601 4.736382 5.092531 0.000000 9.206775 9.723806 9.726254 3.311700 10.056562 4.658737 2.210789 3.355063 1.089415 2.268927 5.475406 5.471744 7.356008 6.822717 6.819727 3.016528 4.805368 0.000000 9.217206 9.903754 9.901334 3.311740 9.566905 4.658736 3.355120 2.210930 2.268834 1.089432 5.475091 5.478680 7.357048 6.823025 6.825959 4.805492 3.016614 2.747647 0.000000 5.009519 6.192679 5.088128 2.682030 5.698642 2.172288 3.428697 3.431231 4.366016 4.366033 1.094391 3.443121 3.411592 2.182166 3.937370 3.801026 3.806654 5.260947 5.261327 0.000000 5.009527 5.088292 6.192769 2.682058 5.698317 2.172288 3.422534 3.437704 4.361654 4.370328 3.443121 1.094390 3.411590 3.937368 2.182165 3.789436 3.818837 5.254301 5.267832 4.335315 0.000000 2.933038 4.403748 2.628043 4.661943 3.711261 3.455064 5.511762 5.523361 6.668515 6.673682 2.195628 3.937094 2.174342 1.094543 3.458578 5.482464 5.508493 7.582363 7.591315 2.545509 5.031335 0.000000 2.933063 2.628233 4.403848 4.661955 3.710990 3.455064 5.507823 5.527483 6.665599 6.676542 3.937098 2.195624 2.174352 3.458587 1.094543 5.474204 5.517143 7.577656 7.595910 5.031336 2.545503 4.344491 0.000000 6.376120 6.933237 6.558614 2.912705 7.671986 3.069444 2.182862 4.181954 3.364341 4.384969 3.271149 3.876286 4.786500 4.198858 4.689215 1.107526 5.402157 3.779366 5.418495 3.247673 4.263418 4.790165 5.530702 0.000000 6.375293 6.553517 6.937737 2.912574 7.669480 3.068916 2.182823 4.182214 3.363966 4.385864 3.882591 3.262335 4.785677 4.694307 4.191570 1.107513 5.402267 3.778738 5.419663 4.273842 3.232926 5.538630 4.779484 1.781115 0.000000 7.853325 8.202152 8.207141 3.447565 9.115199 4.121783 2.136949 4.447691 2.782360 4.147860 4.743045 4.735909 6.205988 5.790601 5.784630 1.102414 5.885913 2.734477 5.051163 4.731057 4.718640 6.491243 6.481946 1.783304 1.783262 0.000000 6.405576 7.069662 7.418246 2.912247 6.294920 3.068725 4.181775 2.182675 4.384688 3.364088 3.884810 3.281684 4.789014 4.697925 4.208931 5.402080 1.107580 5.418269 3.779376 4.279735 3.269839 5.567100 4.832665 5.771553 5.489769 6.262123 0.000000 6.404969 7.421717 7.063497 2.912221 6.296495 3.068436 4.181885 2.182645 4.385521 3.363752 3.272630 3.891747 4.788486 4.201527 4.703620 5.401928 1.107567 5.419345 3.778816 3.254453 4.290948 4.821646 5.575666 5.489491 5.771199 6.262156 1.781323 0.000000 7.882231 8.699345 8.694397 3.447294 7.754149 4.121424 4.447526 2.136797 4.147528 2.782016 4.744568 4.751983 6.208634 5.793409 5.799615 5.885839 1.102458 5.050912 2.734349 4.736562 4.749445 6.519405 6.529015 6.262123 6.262446 6.564157 1.783530 1.783490 0.000000 2.373391 3.492006 2.689059 7.393050 1.033978 6.029850 8.525833 7.978452 9.638230 9.341987 5.322154 5.706909 3.571263 4.048302 4.546000 8.627335 7.388143 10.660764 10.145864 5.982967 6.578630 3.791756 4.677351 8.169676 8.353265 9.709270 6.956504 6.733435 8.287883 0.000000 2.373404 2.689071 3.491958 7.393212 1.033981 6.029999 8.524940 7.979792 9.637571 9.342990 5.707166 5.322164 3.571369 4.546203 4.048320 8.625310 7.390967 10.659562 10.147440 6.579039 5.982805 4.677622 3.791620 8.353569 8.164828 9.706850 6.735045 6.961241 8.291163 1.726780 0.000000 C12H14N2O2S 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 0 236.2055999999999 AuxInfo=1/0/N:16,17,9,10,11,12,14,15,7,8,6,13,5,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:31SO1O1NNC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:s1;s1;;s1;s4;s4;s4;s7;s8s9;s6;s6;s1;s11s13;s12s13;s7;s8;s9;s10;s11;s12;s14;s15;s16;s16;s16;s17;s17;s17;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0489623 0.1932051 0.1823225 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= 9045 NPrTT= 45548 LenC2= 7964 LenP2D= 25830. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.22D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1121.83623312239 -1122.00129780851 -0.165064686128 -1121.45983211506 0.541465693456 -1121.91165953209 -0.451827417031 -1122.44711523829 -0.535455706205 -1122.47658273618 -0.029467497883 -1122.49418781462 -0.017605078441 -1122.49549232760 -0.001304512977 -1122.49574061291 -0.000248285317 -1122.49578013629 -0.000039523381 -1122.49578372271 -0.000003586416 -1122.49591169369 -0.000127970976 -1122.49591022047 0.000001473218 -1122.49591209777 -0.000001877307 -1122.49591210411 -0.000000006336 -1122.49591216998 -0.000000065870 -1122.49591217853 -0.000000008553 -1122.49591217893 -0.000000000402 -1122.49591217892 0.000000000015 -1122.49591217894 -0.000000000025 -1122.49591218 20 1.117933036349e+03 -5.195989358202e+03 1.673868039902e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747195. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.62D-15 1.04D-09 XBig12= 3.76D+02 7.12D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.62D-15 1.04D-09 XBig12= 2.08D+02 4.10D+00. 93 vectors produced by pass 2 Test12= 9.62D-15 1.04D-09 XBig12= 4.77D-01 1.27D-01. 93 vectors produced by pass 3 Test12= 9.62D-15 1.04D-09 XBig12= 2.71D-04 1.91D-03. 71 vectors produced by pass 4 Test12= 9.62D-15 1.04D-09 XBig12= 7.53D-08 3.30D-05. 13 vectors produced by pass 5 Test12= 9.62D-15 1.04D-09 XBig12= 9.12D-12 3.90D-07. 3 vectors produced by pass 6 Test12= 9.62D-15 1.04D-09 XBig12= 2.65D-15 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 4.23D-15 Solved reduced A of dimension 459 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.542 -3.119 145.045 0.016 0.147 136.345 384.237 6.891 270.443 -0.060 0.834 336.919 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.200S 2017-11-17T06:47:13.000+01:00 -88.32032 -18.77809 -18.77808 -14.04554 -14.04178 -9.98031 -9.97644 -9.95146 -9.95144 -9.94510 -9.94508 -9.92710 -9.92695 -9.89967 -9.89869 -9.88096 -9.88068 -7.91110 -5.93072 -5.92972 -5.92811 -0.99161 -0.90536 -0.89558 -0.82991 -0.82193 -0.75001 -0.71969 -0.70550 -0.69305 -0.65582 -0.63778 -0.59397 -0.57978 -0.57113 -0.52480 -0.51487 -0.49512 -0.48867 -0.46026 -0.45868 -0.44060 -0.43182 -0.41688 -0.40599 -0.40324 -0.38695 -0.38445 -0.37462 -0.36993 -0.36157 -0.35671 -0.34992 -0.34339 -0.32787 -0.31453 -0.31412 -0.28421 -0.27220 -0.26774 -0.26342 -0.25451 -0.25266 -0.24169 -0.20749 -0.17184 -0.09780 -0.09184 -0.07736 -0.03199 -0.01550 -0.00206 0.00088 0.04606 0.04628 0.05933 0.07392 0.08961 0.09688 0.11088 0.11409 0.11681 0.12259 0.14017 0.14225 0.14555 0.14896 0.15881 0.16367 0.16712 0.16782 0.17262 0.18966 0.19072 0.19997 0.20313 0.21484 0.23643 0.23967 0.24629 0.24819 0.26368 0.28303 0.28310 0.30295 0.31747 0.32316 0.33135 0.33728 0.34252 0.35215 0.35743 0.36295 0.37361 0.37882 0.37995 0.38522 0.39380 0.40555 0.40942 0.41200 0.41846 0.42738 0.43168 0.43749 0.43864 0.45994 0.47409 0.47802 0.49191 0.50450 0.51165 0.51837 0.54803 0.54886 0.57328 0.59497 0.60035 0.60066 0.60986 0.62221 0.65878 0.66092 0.67459 0.68142 0.68921 0.70415 0.72281 0.76019 0.78337 0.78928 0.80246 0.82478 0.85028 0.85401 0.87531 0.87741 0.89747 0.91638 0.92277 0.95259 0.96433 0.96959 0.98016 0.98679 1.02089 1.04191 1.07311 1.07909 1.08570 1.09824 1.10481 1.10754 1.12295 1.17234 1.19277 1.21612 1.26769 1.31194 1.36286 1.37317 1.38834 1.43372 1.50227 1.52271 5.02627 5.04359 5.08496 7.34586 22.26611 22.40514 22.46060 22.50404 22.54309 22.59162 22.60846 22.63617 22.66414 22.66965 22.74511 22.75588 31.36913 31.54478 41.41872 41.42884 191.58584 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 S 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 0.950116 -0.536358 -0.536364 -0.353719 -0.718271 0.415376 0.318033 0.318945 -0.404098 -0.404549 -0.344973 -0.344992 -0.047518 -0.217973 -0.217959 -0.790837 -0.791493 0.246795 0.246549 0.272656 0.272660 0.286500 0.286487 0.234080 0.234071 0.242749 0.232995 0.232984 0.242687 0.337710 0.337711 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 O O N N C C C C C C C C C C C C 0.950116 -0.536358 -0.536364 -0.353719 -0.042850 0.415376 0.318033 0.318945 -0.157303 -0.158001 -0.072317 -0.072332 -0.047518 0.068527 0.068528 -0.079936 -0.082827 0.00000 4.35111981e-01 1.14504710e+00 -7.84168563e-03 2.37542267e+02 -3.11935065e+00 1.45044777e+02 1.63580828e-02 1.46987654e-01 1.36344996e+02 -38.8704 -7.0834 -4.6129 -0.0013 0.0014 0.0019 8.0326 31.5821 40.6598 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -38.7684 31.5386 40.6412 58.1575 108.9862 115.3360 116.5022 121.4411 139.6251 169.2170 169.5080 196.9803 261.7975 268.7711 273.3705 291.9214 331.2668 358.0588 373.5452 411.0772 415.1293 440.6689 465.2308 489.4160 560.7579 592.5040 601.3331 612.8546 645.0728 700.4710 710.6242 751.8485 771.1125 795.9305 808.5605 837.6489 849.8449 858.4932 907.1216 961.7240 966.1159 973.7762 985.2821 987.6830 1004.8471 1034.9693 1039.3583 1041.5114 1046.8815 1050.3007 1071.3438 1105.4930 1171.8436 1217.1375 1240.7756 1283.4333 1322.7140 1328.2176 1374.2100 1389.0965 1392.9186 1404.0962 1409.2123 1464.2480 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