Gaussian 09 GINC-KIMIK2032 CBGUSER 000147019 EM64L-G09RevD.01 20-Jul-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 294.2184999999998 0 1 AuxInfo=1/0/N:21,20,18,19,15,16,11,12,13,14,17,10,8,9,7,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:34SOO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;;s7;s8;s8;s8;s9s11;s9s12;s10;s10;s3s7;s15;s16;s18s19;s17;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4822.inp" -scrdir="/scratch/" chk=000147019.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 000147019 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 21 21 21 2 4 5 6 7 17 34 9 17 10 11 12 13 14 15 16 13 22 14 23 24 25 18 26 19 27 21 20 28 20 29 30 31 32 33 1.6439 1.6305 1.4515 1.4512 1.4159 1.2319 0.986 1.4258 1.3885 1.4471 1.3947 1.3949 1.3798 1.3798 1.3949 1.3948 1.3949 1.0876 1.3951 1.0874 1.0836 1.0861 1.3948 1.0876 1.3949 1.0875 1.5137 1.3947 1.0861 1.3949 1.0861 1.0861 1.0941 1.0933 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 1 2 2 9 10 10 11 7 7 13 8 8 15 8 8 13 8 8 14 9 9 11 9 9 12 10 10 18 10 10 19 3 3 7 15 15 20 16 16 20 18 18 19 17 17 17 31 31 32 1 1 1 1 1 1 2 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 5 6 5 6 6 7 34 9 17 17 11 12 12 13 14 14 15 16 16 13 22 22 14 23 23 11 24 24 12 25 25 18 26 26 19 27 27 7 21 21 20 28 28 20 29 29 19 30 30 31 32 33 32 33 33 102.5332 109.9792 107.9586 107.4149 107.3204 120.1843 114.2268 115.3139 122.0625 115.8766 122.0609 119.9956 119.9915 120.0128 118.8905 118.9028 122.2066 119.9863 120.0084 120.0053 119.9935 120.901 119.0989 119.9912 120.9468 119.0592 118.9026 124.0297 116.9266 118.8932 122.2466 118.7959 120.0012 120.9483 119.0505 119.9893 120.9554 119.0552 125.926 118.4131 115.6557 119.9995 120.0135 119.987 120.0006 120.0068 119.9925 120.004 120.0029 119.993 109.6643 110.0768 110.0889 108.4665 108.4984 110.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 4 5 6 2 5 6 1 1 2 2 17 17 2 2 9 9 11 11 12 12 10 10 12 12 10 10 11 11 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 8 8 22 22 8 8 23 23 10 10 26 26 10 10 27 27 3 3 3 7 7 7 15 15 28 28 16 16 29 29 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 2 2 2 4 4 4 7 7 9 9 9 9 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 20 7 7 7 34 34 34 9 17 13 14 13 14 3 21 3 21 15 16 15 16 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 18 26 18 26 19 27 19 27 9 24 9 24 9 25 9 25 20 28 20 28 20 29 20 29 31 32 33 31 32 33 19 30 19 30 18 30 18 30 174.0258 60.0063 -72.8543 46.5481 162.4329 -67.0417 59.9915 -120.0041 -150.0024 30.0142 29.9929 -149.9905 -179.1526 0.0047 0.8518 -179.9908 -89.9695 89.9981 90.09 -89.9424 -179.9356 -0.8794 0.0049 179.0611 179.9385 -0.6707 -0.002 179.3888 -179.9806 4.4759 0.0022 -175.5413 179.9835 2.9376 0.0007 -177.0452 179.9809 -0.0231 0.0134 -179.9906 -179.9775 0.0162 -0.0099 179.9837 -0.005 175.8531 -179.0782 -3.22 -0.0008 177.1482 -179.4031 -2.254 -0.013 179.9968 179.9909 0.0007 0.0061 179.9977 -179.9877 0.0039 0.1577 -119.0999 119.4619 -179.0665 61.6759 -59.7623 0.0092 -179.9971 179.9994 -0.0069 -0.0057 -179.9995 -179.9973 0.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 12246 NPrTT= 62607 LenC2= 10312 LenP2D= 32687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.20D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 44 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00247 0.00498 0.00776 0.01066 0.01812 0.01918 0.01939 0.01983 0.02124 0.02138 0.02156 0.02157 0.02157 0.02158 0.02159 0.02160 0.02164 0.02166 0.02170 0.02201 0.02241 0.02260 0.02315 0.02327 0.02469 0.03728 0.05367 0.06730 0.07559 0.11648 0.12224 0.15282 0.15501 0.15710 0.15979 0.15984 0.15994 0.16000 0.16000 0.16003 0.16120 0.16188 0.16215 0.16666 0.19125 0.19440 0.20854 0.21920 0.22007 0.22012 0.22672 0.23079 0.23685 0.24234 0.24999 0.25118 0.25409 0.25490 0.26432 0.31342 0.33910 0.34174 0.34436 0.34778 0.34818 0.35104 0.35110 0.35134 0.35247 0.35267 0.35268 0.35318 0.35401 0.35785 0.38701 0.41386 0.42192 0.42548 0.43050 0.43976 0.46230 0.46384 0.46483 0.46503 0.46712 0.47141 0.47559 0.48696 0.50224 0.50642 0.52169 0.61352 0.65896 0.90327 0.99154 RFO step: Lambda=-2.45084714D-07. 1 2 3 0.00173158 0.00000263 0.00000000 0.00000236 0.00000042 0.00000042 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 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 D73 D74 6.14653 3.59803 3.31921 3.06918 2.44618 2.33403 1.89323 2.72714 2.99570 2.80611 2.69732 2.69790 2.68667 2.68483 2.69182 2.69215 2.64853 2.06790 2.64678 2.06791 2.05828 2.06614 2.66349 2.07012 2.66358 2.07041 2.83229 2.67356 2.06976 2.67384 2.06980 2.06987 2.07907 2.09223 2.08635 1.65523 1.11344 2.77493 1.75268 1.83234 1.83265 1.30887 1.85495 2.08201 2.04102 2.12049 2.11327 2.11217 2.05773 2.12902 2.04789 2.10623 2.10808 2.11111 2.06399 2.12618 2.08662 2.06912 2.11642 2.08895 2.07706 2.07440 2.09774 2.10955 2.08507 2.08090 2.11698 2.10973 2.08979 2.08307 2.10923 2.09135 2.08189 2.05830 2.25364 1.96066 2.09821 2.08982 2.09513 2.09854 2.08983 2.09478 2.08665 2.09834 2.09819 1.88519 1.93769 1.92967 1.91660 1.92216 1.87288 1.85974 0.12757 -0.94626 -2.56677 -1.44604 0.45230 1.87404 -1.56176 -2.88623 0.24418 0.56339 -2.58939 -2.76242 0.23762 0.07804 3.07808 -0.52666 2.61471 2.62177 -0.52005 3.13835 -0.05817 -0.00987 3.07679 -3.13897 -0.03941 0.00925 3.10881 -3.12675 0.07294 0.02640 -3.05710 3.12552 0.00690 -0.02711 3.13746 -3.14004 -0.03564 0.00177 3.10617 -3.13777 -0.03718 0.00360 3.10419 -0.00769 3.07539 -3.09489 -0.01180 0.00892 3.12705 -3.09092 0.02720 -0.00489 3.12889 -3.10943 0.02435 -0.00587 3.12632 -3.10668 0.02550 -0.05065 -2.15291 2.05361 -3.03087 1.15006 -0.92660 0.00263 -3.13824 -3.13113 0.01119 0.00270 -3.13961 -3.12945 0.01142 0.00002 -0.00012 0.00011 0.00009 -0.00002 0.00000 0.00002 -0.00004 -0.00016 -0.00004 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00007 0.00000 -0.00010 0.00006 0.00002 -0.00006 0.00000 0.00002 0.00001 -0.00005 0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00005 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00210 -0.00064 0.00004 0.00031 0.00016 -0.00001 0.00008 0.00037 -0.00035 -0.00001 0.00009 -0.00003 -0.00006 -0.00011 0.00003 0.00006 0.00002 0.00002 0.00011 0.00002 -0.00001 0.00002 0.00003 0.00000 0.00002 0.00000 0.00014 0.00002 0.00001 0.00004 0.00001 0.00001 0.00005 -0.00014 0.00000 0.00048 -0.00050 -0.00021 0.00060 -0.00049 -0.00028 -0.00063 -0.00015 -0.00011 0.00003 -0.00006 0.00003 0.00005 -0.00008 0.00004 -0.00012 0.00008 0.00004 0.00010 -0.00014 0.00002 0.00013 -0.00015 0.00008 0.00010 -0.00018 -0.00002 -0.00003 0.00007 -0.00007 0.00015 -0.00007 0.00010 0.00003 -0.00013 0.00007 0.00005 -0.00013 -0.00003 0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00000 -0.00006 0.00003 0.00003 -0.00017 0.00039 -0.00018 -0.00016 -0.00026 0.00038 0.00044 0.00001 0.00216 0.00170 0.00127 0.00103 0.00024 -0.00026 0.00036 0.00039 0.00087 0.00090 0.00107 0.00106 0.00054 0.00054 0.00146 0.00152 0.00129 0.00135 -0.00021 -0.00023 -0.00004 -0.00006 0.00012 0.00007 -0.00005 -0.00010 -0.00013 -0.00058 -0.00016 -0.00061 0.00004 -0.00019 0.00007 -0.00016 -0.00001 -0.00005 -0.00006 -0.00011 -0.00012 -0.00018 -0.00006 -0.00012 0.00015 0.00060 0.00016 0.00060 0.00003 0.00027 0.00008 0.00032 0.00013 0.00016 0.00017 0.00020 0.00012 0.00018 0.00017 0.00023 -0.00196 -0.00189 -0.00249 -0.00195 -0.00188 -0.00248 -0.00007 -0.00006 -0.00010 -0.00010 -0.00005 -0.00006 -0.00012 -0.00012 0.00136 -0.00045 0.00024 0.00006 -0.00021 0.00001 0.00000 -0.00016 -0.00018 -0.00010 0.00002 0.00004 0.00003 0.00007 0.00004 0.00002 -0.00004 0.00000 -0.00004 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00004 -0.00003 -0.00013 -0.00048 0.00009 0.00037 -0.00046 -0.00019 0.00022 0.00004 -0.00011 0.00007 0.00001 0.00005 -0.00006 0.00008 0.00003 -0.00011 -0.00003 0.00007 -0.00004 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00001 0.00007 -0.00006 -0.00001 0.00005 -0.00008 0.00003 0.00002 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00011 -0.00012 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00023 -0.00015 -0.00004 -0.00014 0.00010 0.00059 0.00048 0.00152 0.00191 0.00178 0.00141 -0.00016 -0.00015 -0.00069 -0.00058 -0.00067 -0.00057 0.00029 0.00014 0.00030 0.00014 -0.00015 -0.00022 -0.00021 -0.00028 -0.00013 -0.00009 -0.00008 -0.00004 0.00001 0.00010 -0.00004 0.00005 0.00001 0.00009 -0.00010 -0.00002 -0.00012 -0.00010 -0.00002 0.00000 -0.00002 0.00000 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0.00004 0.00003 -0.00017 0.00061 -0.00033 -0.00020 -0.00041 0.00048 0.00103 0.00049 0.00368 0.00360 0.00304 0.00245 0.00008 -0.00041 -0.00033 -0.00020 0.00020 0.00033 0.00136 0.00120 0.00084 0.00068 0.00131 0.00130 0.00108 0.00107 -0.00035 -0.00033 -0.00012 -0.00010 0.00013 0.00017 -0.00009 -0.00006 -0.00012 -0.00049 -0.00026 -0.00063 -0.00008 -0.00029 0.00005 -0.00015 -0.00003 -0.00005 -0.00001 -0.00003 -0.00014 -0.00023 -0.00016 -0.00024 0.00029 0.00066 0.00026 0.00063 0.00012 0.00034 0.00008 0.00029 0.00015 0.00019 0.00017 0.00021 0.00018 0.00022 0.00026 0.00030 -0.00421 -0.00423 -0.00501 -0.00405 -0.00407 -0.00485 -0.00013 -0.00008 -0.00017 -0.00012 -0.00004 -0.00009 -0.00008 -0.00012 6.14999 3.59694 3.31950 3.06955 2.44614 2.33403 1.89332 2.72735 2.99517 2.80600 2.69743 2.69791 2.68664 2.68479 2.69189 2.69223 2.64851 2.06792 2.64685 2.06792 2.05829 2.06616 2.66350 2.07012 2.66357 2.07040 2.83248 2.67358 2.06976 2.67388 2.06980 2.06988 2.07913 2.09197 2.08639 1.65568 1.11281 2.77424 1.75337 1.83222 1.83191 1.30805 1.85502 2.08193 2.04094 2.12050 2.11331 2.11227 2.05758 2.12913 2.04780 2.10620 2.10809 2.11128 2.06382 2.12622 2.08671 2.06899 2.11653 2.08902 2.07689 2.07445 2.09765 2.10961 2.08504 2.08097 2.11694 2.10985 2.08979 2.08295 2.10932 2.09138 2.08176 2.05838 2.25353 1.96067 2.09822 2.08979 2.09516 2.09857 2.08981 2.09477 2.08659 2.09838 2.09822 1.88502 1.93830 1.92934 1.91640 1.92176 1.87336 1.86077 0.12806 -0.94258 -2.56316 -1.44300 0.45474 1.87412 -1.56217 -2.88656 0.24399 0.56358 -2.58906 -2.76106 0.23882 0.07889 3.07876 -0.52535 2.61600 2.62285 -0.51898 3.13801 -0.05849 -0.00999 3.07669 -3.13884 -0.03924 0.00916 3.10876 -3.12687 0.07245 0.02614 -3.05773 3.12544 0.00661 -0.02705 3.13731 -3.14007 -0.03569 0.00176 3.10613 -3.13791 -0.03741 0.00345 3.10395 -0.00740 3.07606 -3.09462 -0.01117 0.00905 3.12739 -3.09084 0.02750 -0.00474 3.12909 -3.10926 0.02457 -0.00568 3.12654 -3.10641 0.02581 -0.05486 -2.15714 2.04860 -3.03492 1.14599 -0.93146 0.00251 -3.13831 -3.13129 0.01107 0.00266 -3.13970 -3.12953 0.01129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000027 0.006678 0.001732 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.456531e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 3 4 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 18 18 19 19 20 21 21 21 2 4 5 6 7 17 34 9 17 10 11 12 13 14 15 16 13 22 14 23 24 25 18 26 19 27 21 20 28 20 29 30 31 32 33 3.2526 1.904 1.7565 1.6241 1.2945 1.2351 1.0019 1.4431 1.5853 1.4849 1.4274 1.4277 1.4217 1.4208 1.4244 1.4246 1.4015 1.0943 1.4006 1.0943 1.0892 1.0934 1.4095 1.0955 1.4095 1.0956 1.4988 1.4148 1.0953 1.4149 1.0953 1.0953 1.1002 1.1072 1.104 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 1 2 2 9 10 10 11 7 7 13 8 8 15 8 8 13 8 8 14 9 9 11 9 9 12 10 10 18 10 10 19 3 3 7 15 15 20 16 16 20 18 18 19 17 17 17 31 31 32 1 1 1 1 1 1 2 4 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 4 5 6 5 6 6 7 34 9 17 17 11 12 12 13 14 14 15 16 16 13 22 22 14 23 23 11 24 24 12 25 25 18 26 26 19 27 27 7 21 21 20 28 28 20 29 29 19 30 30 31 32 33 32 33 33 94.8375 63.7953 158.9917 100.4212 104.9854 105.0033 74.9928 106.2806 119.2902 116.9417 121.4951 121.0813 121.0185 117.8991 121.9837 117.3353 120.6779 120.7841 120.9577 118.2582 121.821 119.5543 118.5519 121.2621 119.6881 119.0069 118.8544 120.1919 120.8684 119.4655 119.2269 121.2941 120.8785 119.7364 119.3512 120.8499 119.8255 119.2835 117.932 129.124 112.3377 120.2187 119.7376 120.0422 120.2373 119.7384 120.0221 119.5563 120.2261 120.2176 108.0132 111.0214 110.5619 109.8128 110.1317 107.3082 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D71 D72 D73 4 5 6 2 5 6 1 1 2 2 17 17 2 2 9 9 11 11 12 12 10 10 12 12 10 10 11 11 7 7 14 14 7 7 13 13 8 8 16 16 8 8 15 15 8 8 22 22 8 8 23 23 10 10 26 26 10 10 27 27 3 3 3 7 7 7 15 15 28 28 16 16 29 1 1 1 1 1 1 2 2 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 2 2 2 4 4 4 7 7 9 9 9 9 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 20 20 20 20 20 20 20 7 7 7 34 34 34 9 17 13 14 13 14 3 21 3 21 15 16 15 16 13 22 13 22 14 23 14 23 11 24 11 24 12 25 12 25 18 26 18 26 19 27 19 27 9 24 9 24 9 25 9 25 20 28 20 28 20 29 20 29 31 32 33 31 32 33 19 30 19 30 18 30 18 106.555 7.3091 -54.217 -147.065 -82.852 25.9146 107.3747 -89.4821 -165.3686 13.9906 32.2796 -148.3612 -158.2747 13.6147 4.4716 176.361 -30.1756 149.8116 150.2163 -29.7965 179.8144 -3.3328 -0.5656 176.2872 -179.8499 -2.2579 0.5299 178.1218 -179.1495 4.1794 1.5124 -175.1587 179.0789 0.3954 -1.553 179.7634 -179.9111 -2.0422 0.1014 177.9703 -179.7812 -2.1303 0.2064 177.8572 -0.4407 176.2071 -177.324 -0.6762 0.5112 179.1668 -177.0968 1.5587 -0.2803 179.2724 -178.1573 1.3954 -0.3362 179.1247 -177.9995 1.4613 -2.9021 -123.3526 117.6634 -173.656 65.8935 -53.0905 0.1509 -179.8076 -179.4004 0.6411 0.1549 -179.8866 -179.3044 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2184999999998 AuxInfo=1/0/N:21,20,18,19,15,16,11,12,13,14,17,10,8,9,7,3,4,5,6,2,1/E:(3,4)(5,6)(7,8)(9,10)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,18.1,19.1/rA:34SOO1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:s1;;s1;s1;s1;s2;;s7;s8;s8;s8;s9s11;s9s12;s10;s10;s3s7;s15;s16;s18s19;s17;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.643946 0.000000 4.680672 3.550783 0.000000 1.630525 2.554317 5.924918 0.000000 1.451514 2.537732 4.588190 2.486398 0.000000 1.451159 2.505902 5.334349 2.484623 2.516120 0.000000 2.572451 1.415867 2.335110 3.865041 3.028252 3.108617 0.000000 5.301371 5.080370 5.026572 6.757494 5.784277 4.491794 4.184827 0.000000 3.162732 2.486123 2.875914 4.633654 3.675589 3.051158 1.425788 2.759039 0.000000 6.609028 6.495422 6.345900 8.026957 7.071005 5.652941 5.631918 1.447091 4.206130 0.000000 5.149910 4.835342 4.019804 6.727471 5.334522 4.676878 3.690768 1.394703 2.389597 2.461151 0.000000 4.536650 4.285000 5.082107 5.820911 5.331012 3.609656 3.690925 1.394938 2.389608 2.461303 2.416055 0.000000 4.172718 3.674006 2.758348 5.750573 4.291110 4.052300 2.416106 2.415830 1.379774 3.739724 1.394949 2.789779 0.000000 3.386923 2.911834 4.156531 4.657598 4.286736 2.752816 2.416289 2.416102 1.379809 3.739956 2.789904 1.395060 2.415995 0.000000 7.712858 7.382357 6.901092 9.099193 8.245266 6.806046 6.444045 2.461225 5.050581 1.394923 3.315341 3.316386 4.568160 4.569026 0.000000 6.985312 7.181996 7.299521 8.370960 7.339517 5.903941 6.443034 2.461383 5.049641 1.394788 3.315762 3.315454 4.567868 4.567786 2.416025 0.000000 3.598892 2.376664 1.231919 4.736213 3.654605 4.398110 1.388481 5.060374 2.462207 6.476639 4.269288 4.811736 2.896110 3.648672 7.166518 7.361445 0.000000 8.967252 8.729134 8.245810 10.334314 9.478340 7.974230 7.818379 3.739695 6.413458 2.415950 4.567628 4.568609 5.884815 5.885687 1.394759 2.789834 8.544920 0.000000 8.349897 8.560502 8.582126 9.699440 8.702064 7.219766 7.817673 3.739857 6.412832 2.415850 4.567989 4.568027 5.884677 5.884842 2.789609 1.394945 8.709164 2.415924 0.000000 9.248141 9.251438 9.000340 10.603794 9.680383 8.154148 8.421502 4.236676 6.995715 2.789585 5.079383 5.079988 6.442908 6.443509 2.415734 2.416097 9.233639 1.394697 1.394915 0.000000 3.860437 2.663316 2.362920 4.545667 3.812785 5.003671 2.457438 6.504507 3.803024 7.937348 5.760444 6.115860 4.375679 4.833907 8.643974 8.782768 1.513672 10.028515 10.148519 10.710150 0.000000 6.038235 5.770539 4.455350 7.647881 6.033779 5.618000 4.559481 2.164727 3.371882 2.695811 1.087590 3.407601 2.145776 3.877320 3.390802 3.381102 4.924864 4.460175 4.452825 4.904840 6.409054 0.000000 5.094413 4.935173 6.087834 6.187962 6.039982 3.984649 4.559220 2.165289 3.371527 2.696669 3.407743 1.087434 3.877075 2.145320 3.384259 3.390199 5.746337 4.455829 4.460432 4.906689 6.970276 4.316840 0.000000 4.522603 4.015770 2.257137 6.094044 4.321391 4.678224 2.699119 3.375103 2.179725 4.578282 2.118711 3.870634 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7.998830 3.826627 6.583883 2.464881 4.959501 4.408563 6.235381 5.798663 2.822160 1.409506 9.128351 2.445116 0.000000 10.165154 9.289401 9.197641 11.868411 9.209655 10.396956 8.619913 4.337514 7.177918 2.852585 5.218350 5.219879 6.592588 6.590490 2.448561 2.448958 9.572165 1.414788 1.414935 0.000000 3.773939 2.767512 2.471445 3.246247 3.045301 5.160184 2.562310 6.695371 3.911820 8.165155 5.941470 6.242688 4.561791 4.948841 8.832503 9.113414 1.498785 10.241057 10.484403 10.999676 0.000000 6.070508 5.751393 4.588817 7.510014 4.698619 6.343531 4.651509 2.185331 3.417784 2.753106 1.094288 3.440807 2.151243 3.916344 2.744693 4.075210 5.137084 4.041128 5.038607 5.031564 6.616732 0.000000 6.597429 4.786264 6.137750 8.109740 5.938612 7.453681 4.599907 2.187060 3.424636 2.754077 3.442194 1.094289 3.929139 2.155372 4.080683 2.741137 5.954218 5.045402 4.041350 5.036142 7.082550 4.353695 0.000000 4.146983 4.009134 2.378125 5.256861 2.494036 4.711413 2.749561 3.459484 2.182925 4.706139 2.171892 3.922976 1.089198 3.454200 5.071013 5.901108 2.831324 6.443094 7.113672 7.352128 4.257627 2.483557 5.017124 0.000000 4.857923 2.400811 4.707468 6.056538 4.381887 6.098685 2.637751 3.461695 2.175063 4.712495 3.916273 2.178998 3.452715 1.093355 5.909296 5.079239 4.115750 7.125256 6.454660 7.365066 4.932082 5.009411 2.499411 4.347018 0.000000 8.185921 7.346344 6.228245 9.627862 6.825867 8.528964 6.352516 2.747317 5.007797 2.185649 2.737608 4.078431 4.023444 5.037778 1.095460 3.441923 6.878108 2.168001 3.917242 3.436165 8.371393 2.238205 4.590902 4.528876 6.054291 0.000000 7.728543 6.653654 7.720647 9.466138 7.160536 8.186843 6.341894 2.752702 5.026409 2.186894 4.080966 2.740733 5.052035 4.031050 3.442606 1.095612 7.665321 3.917815 2.167434 3.436138 8.895033 4.584656 2.228760 6.048703 4.536454 4.355198 0.000000 10.408302 9.633225 8.716575 11.964930 9.172730 10.600559 8.730612 4.700194 7.332542 3.453548 5.067689 5.904841 6.430638 7.112468 2.172017 3.917875 9.352985 1.095269 3.439329 2.180089 10.842394 4.528690 6.055461 6.955337 8.043063 2.489806 5.013083 0.000000 10.062339 9.114432 9.834866 11.842465 9.430734 10.342227 8.721691 4.702439 7.344239 3.453517 5.904194 5.070270 7.120657 6.435588 3.917391 2.172086 9.943766 3.439183 1.095289 2.180023 11.249105 6.046790 4.527575 8.030782 6.967933 5.012526 2.488834 4.347023 0.000000 11.218518 10.376733 10.259171 12.938365 10.279397 11.397264 9.715223 5.432843 8.273245 3.947915 6.288205 6.290167 7.670887 7.669543 3.441376 3.441640 10.658170 2.182112 2.182153 1.095330 12.090358 6.037387 6.042741 8.404033 8.418504 4.339539 4.339114 2.514548 2.514233 0.000000 4.603455 3.840128 2.620335 3.823702 3.761008 5.833838 3.500737 7.410278 4.735136 8.848127 6.542053 7.080365 5.179429 5.848790 9.383116 9.887943 2.115803 10.787089 11.229141 11.642750 1.100196 7.104802 7.953737 4.717228 5.903311 8.815689 9.753384 11.303663 12.045780 12.722712 0.000000 3.005072 2.892032 3.198790 2.165606 2.731666 4.358497 2.867480 7.054512 4.247574 8.530885 6.290710 6.587855 4.897569 5.274918 9.267711 9.409620 2.159320 10.671037 10.794085 11.372939 1.107158 6.949261 7.425859 4.547400 5.224625 8.861641 9.120730 11.310566 11.515395 12.465463 1.806092 0.000000 4.317689 2.530536 3.164401 3.817200 3.802777 5.839815 2.755612 6.901298 4.125289 8.368633 6.348536 6.246030 5.031295 4.897542 9.128228 9.221186 2.151191 10.522658 10.604045 11.200508 1.104047 7.139039 6.960263 4.937690 4.658098 8.742459 8.924697 11.175379 11.313752 12.290515 1.807064 1.781025 0.000000 2.387137 4.765319 5.058721 1.001857 3.123848 2.730789 4.667998 8.166915 5.709590 9.538839 7.279471 7.908079 6.014247 6.766359 10.260071 10.336823 4.299262 11.596415 11.662473 12.247793 3.790634 7.723677 8.783059 5.465690 6.856412 9.901751 10.021160 12.226389 12.332056 13.303714 4.154419 2.762134 4.523078 0.000000 0.6296965 0.1163611 0.1104688 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= 232 232 232 232 232 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 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= 12246 NPrTT= 62607 LenC2= 10065 LenP2D= 31566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.58D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 229 229 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1367.79612173592 -1366.22151335303 1.574608382889 -1367.72926596744 -1.507752614405 -1367.72656177154 0.002704195898 -1368.53745772484 -0.810895953298 -1368.58510347903 -0.047645754190 -1368.60316501549 -0.018061536460 -1368.60770327840 -0.004538262907 -1368.60853017682 -0.000826898427 -1368.60888745999 -0.000357283166 -1368.60892812296 -0.000040662972 -1368.60893455193 -0.000006428970 -1368.60895869411 -0.000024142177 -1368.60895819282 0.000000501292 -1368.60895908675 -0.000000893931 -1368.60895916389 -0.000000077147 -1368.60895924005 -0.000000076152 -1368.60895924210 -0.000000002052 -1368.60895924238 -0.000000000284 -1368.60895924245 -0.000000000067 -1368.60895924243 0.000000000015 -1368.60895924 21 1.365738344862e+03 -6.841007997850e+03 2.292828713731e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.80308990e-02 -4.36052470e-01 1.44346322e+00 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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025162387 -0.017522055 0.005362190 0.011699901 0.067640649 0.074453416 -0.034946176 0.027019813 -0.008935964 0.065260179 -0.028820568 0.031114473 0.044417377 0.032886143 -0.147581600 -0.139422471 -0.077703236 0.032607312 -0.015010052 0.026129046 -0.009929186 0.003910086 0.001219832 0.000363848 0.024635831 -0.007435376 0.008523278 -0.007249703 -0.000991706 -0.000238772 0.003383577 0.005234481 -0.003944015 0.006583298 -0.006088980 0.009385191 -0.013781533 0.009139977 -0.028786641 -0.013917304 -0.009384779 0.021993218 -0.004199136 0.009468088 0.008269779 -0.001041546 -0.010278059 -0.008548516 0.057353981 -0.001603027 0.003210546 -0.007193461 0.006354428 0.005721136 -0.004778608 -0.007665457 -0.006222586 -0.013686472 -0.001901477 -0.000826671 0.002939298 -0.004327045 0.002051327 -0.003879558 0.001562866 -0.002308615 -0.004171752 -0.002769080 0.001608044 0.006465568 0.002762607 0.001622854 0.004396778 -0.001969892 0.001112843 0.004738270 0.003266953 0.002370199 0.005661012 -0.001966594 -0.001864982 -0.004015433 0.003990687 0.003571821 -0.002517480 -0.004772268 -0.003928353 -0.006753340 -0.000824245 -0.000353836 -0.002863483 0.003743720 -0.001736603 0.006110343 -0.006229126 -0.001180781 0.005442525 -0.004438999 0.005121812 0.001267097 -0.003727322 0.007923834 0.147581600 0.027885221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1368.75767793855 -1368.75773121232 -0.000053273766 -1368.75769239883 0.000038813484 -1368.75772968143 -0.000037282596 -1368.75773205035 -0.000002368927 -1368.75773236842 -0.000000318067 -1368.75773246028 -0.000000091857 -1368.75773246957 -0.000000009287 -1368.75773247026 -0.000000000691 -1368.75773247041 -0.000000000151 -1368.75773247041 -0.000000000002 -1368.75773247 11 1.363143631747e+03 -6.644095952492e+03 2.197393261090e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 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 V V V V V V -88.239649 -18.827038 -18.798913 -18.775123 -18.773025 -18.762936 -14.183958 -10.055297 -9.985630 -9.958713 -9.947465 -9.945567 -9.943207 -9.941316 -9.937679 -9.932144 -9.931757 -9.931719 -9.930536 -9.930332 -9.909846 -7.831883 -5.852101 -5.851836 -5.845005 -1.078873 -1.006770 -0.952846 -0.884354 -0.854849 -0.832507 -0.806214 -0.776438 -0.727641 -0.715112 -0.705253 -0.699237 -0.664989 -0.610636 -0.599354 -0.589822 -0.563845 -0.557331 -0.536590 -0.501142 -0.477907 -0.472748 -0.463337 -0.455375 -0.442943 -0.431759 -0.422632 -0.419142 -0.415720 -0.409993 -0.402688 -0.399738 -0.396748 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1.363143631747D+03 PT16192S 2017-07-20T11:52:25.000+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 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.286717 -0.382436 -0.208002 -0.563859 -0.471023 -0.472433 -0.190051 0.298158 0.497062 0.291515 -0.411053 -0.388944 -0.326516 -0.333578 -0.399611 -0.398256 0.200111 -0.225220 -0.224911 -0.245543 -0.767897 0.258473 0.256561 0.287686 0.261956 0.251472 0.254443 0.233354 0.233869 0.234348 0.258963 0.249407 0.241496 0.413743 0.00000 -18.76294 -14.18396 -10.05530 -9.98563 -9.95871 -9.94747 -9.94557 -9.94321 -9.94132 -9.93768 -9.93214 -9.93176 -9.93172 -9.93054 -9.93033 -9.90985 -7.83188 -5.85210 -5.85184 -5.84501 -1.07887 -1.00677 -0.95285 -0.88435 -0.85485 -0.83251 -0.80621 -0.77644 -0.72764 -0.71511 -0.70525 -0.69924 -0.66499 -0.61064 -0.59935 -0.58982 -0.56385 -0.55733 -0.53659 -0.50114 -0.47791 -0.47275 -0.46334 -0.45538 -0.44294 -0.43176 -0.42263 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128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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|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|V|V|V|V|V|V -88.23965 -18.82704 -18.79891 -18.77512 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74138 1.22683 0.98335 1.00232 1.21786 0.70732 1.79014 1.79358 1.80006 0.21183 0.21053 0.20859 0.58576 0.64129 0.73762 0.42046 0.38874 0.36800 1.13274 0.85886 0.98754 0.96387 1.27066 1.07313 0.94152 0.39271 0.32537 0.26682 1.13255 0.85909 0.98231 0.85649 1.26146 1.09980 1.01323 0.35604 0.27337 0.31794 1.13264 0.85925 0.96083 0.96257 0.99468 1.27376 1.07120 0.39680 0.57693 0.39918 1.13290 0.85891 0.98112 0.99664 1.16064 0.99519 1.06955 0.49404 0.38348 0.47249 1.13288 0.85891 0.98240 1.02073 1.16209 1.14842 0.94372 0.50123 0.47911 0.34428 1.15980 0.83029 0.88376 0.77185 1.00348 0.96457 0.90471 0.16813 0.18917 0.19820 1.17442 0.81380 0.76126 0.47036 0.91834 0.78094 0.87929 -0.11481 0.13007 -0.18769 1.17436 0.81403 0.76770 0.33628 0.78273 0.87363 0.92628 -0.11196 0.12651 -0.09415 1.17436 0.81387 0.75462 0.44856 0.89977 0.88378 0.81878 -0.11977 -0.14389 0.13240 1.17436 0.81395 0.74854 0.59759 0.92052 0.79398 0.90608 0.07128 0.22086 0.15888 1.17436 0.81400 0.75032 0.56994 0.92549 0.79861 0.89500 0.09078 0.21932 0.12379 1.17441 0.81394 0.76265 0.54895 0.94571 0.76466 0.89257 0.03186 0.18138 0.12738 1.17438 0.81399 0.75270 0.57916 0.92799 0.78075 0.90516 0.10194 0.19376 0.17404 1.17439 0.81400 0.75291 0.56206 0.92560 0.89011 0.79366 0.07421 0.17370 0.21265 1.17439 0.81400 0.75265 0.56206 0.92216 0.88751 0.79972 0.07523 0.16063 0.22822 1.17485 0.81367 0.81730 0.28640 0.89344 0.75737 0.72161 0.06522 0.07987 0.11811 1.17441 0.81412 0.75543 0.53231 0.91685 0.88686 0.80107 0.01910 0.12193 0.21199 1.17441 0.81412 0.75554 0.53113 0.91758 0.88914 0.79796 0.03009 0.13595 0.18638 1.17444 0.81414 0.75829 0.53605 0.94084 0.86564 0.78922 0.14816 0.03426 0.16901 1.17412 0.81427 0.72408 0.73840 0.84122 0.97922 0.94212 0.12530 0.23662 0.19632 0.51436 0.23581 0.51497 0.23597 0.50595 0.19207 0.50810 0.21014 0.51618 0.24075 0.51629 0.24423 0.51508 0.25052 0.51513 0.25088 0.51490 0.24731 0.50398 0.25160 0.48673 0.17962 0.49879 0.24761 0.47535 0.16137 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.964330 -0.213213 -0.152269 -0.627826 -0.544952 -0.573752 -0.073959 0.374025 0.404596 0.337507 -0.406026 -0.361617 -0.243504 -0.403852 -0.373284 -0.376569 0.272162 -0.234063 -0.232310 -0.230051 -0.771677 0.249828 0.249060 0.301973 0.281765 0.243066 0.239478 0.234402 0.233995 0.237787 0.244414 0.333650 0.253609 0.363277 0.00000 -2.43775023e+00 7.91256815e-01 1.22788390e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1961 2.0112 3.1210 7.2234 -113.0699 -135.1982 -132.2529 13.0719 7.8271 -10.7867 13.7704 -8.3578 -5.4126 13.0719 7.8271 -10.7867 -241.9055 33.7846 47.1361 -77.4329 66.7853 -7.2167 -45.1522 37.5478 30.7996 14.4891 -9294.7540 -1342.2061 -1030.0459 589.4734 142.0786 244.9704 -181.7918 226.1034 -193.0258 -1962.4991 -1923.2058 -421.7883 -160.6707 148.8531 148.5907 0 -1368.7577325 6.511E-9 4.941E-5 10.237986,-6.2138499,-4.0241361,9.7186215,5.8192843,-8.0196338 C01 [X(C14H13N1O5S1)] -2.4377502 0.7912568 1.2278839 @ 0.000277431 0.000003902 0.000135269 -0.000020856 0.000021393 -0.000010607 0.000019563 0.000009582 -0.000008761 -0.000115854 -0.000094922 -0.000006413 -0.000074724 0.000085853 -0.000034046 -0.000055771 -0.000029645 -0.000081947 0.000034464 0.000089662 -0.000035259 -0.000105220 -0.000003390 -0.000020040 0.000112760 0.000024414 -0.000018333 0.000111247 -0.000001992 0.000030510 0.000028611 0.000018269 -0.000006617 0.000035833 -0.000000649 0.000006220 -0.000046286 -0.000028764 -0.000015862 -0.000049229 0.000006423 0.000027355 -0.000027009 0.000001520 -0.000014889 -0.000037762 -0.000002589 0.000007473 -0.000133590 -0.000083670 0.000088642 0.000000476 0.000008973 -0.000004986 0.000015210 -0.000015402 0.000010850 -0.000018374 0.000004600 -0.000004930 0.000010673 -0.000076547 -0.000025263 0.000005239 -0.000010599 -0.000013491 0.000000571 0.000002372 0.000007885 0.000002923 0.000010982 0.000006480 0.000015248 -0.000007725 0.000000479 0.000001889 -0.000000064 -0.000000605 -0.000001911 -0.000005118 -0.000004090 0.000000488 -0.000003306 -0.000007976 -0.000002681 0.000001095 0.000008255 -0.000003196 -0.000002845 0.000001285 0.000010805 0.000002118 -0.000016390 0.000006820 0.000028612 0.000016680 -0.000006969 0.000019420 -0.000001006 0.000009183 0.000028038 -0.000015873 294.2184999999998 AuxInfo=1/0/N:21,20,18,19,15,16,11,12,13,14,17,10,8,9,7,3,2;4,5,6,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1;2.1,3.1,4.3/rA:34S3O1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s7;s8;s8;s8;s9s11;s9s12;s10;s10;s3s7;s15;s16;s18s19;s17;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000147019 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H13NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2184999999998 0 1 AuxInfo=1/0/N:21,20,18,19,15,16,11,12,13,14,17,10,8,9,7,3,2;4,5,6,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1;2.1,3.1,4.3/rA:34S3O1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s7;s8;s8;s8;s9s11;s9s12;s10;s10;s3s7;s15;s16;s18s19;s17;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14058.inp" -scrdir="/scratch/" chk=000147019-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 000147019 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000385 0.000069 0.140149 0.028856 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.825464e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1714.8012899432 244 568 244 80 80 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 0 294.2184999999998 AuxInfo=1/0/N:21,20,18,19,15,16,11,12,13,14,17,10,8,9,7,3,2;4,5,6,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1;2.1,3.1,4.3/rA:34S3O1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s7;s8;s8;s8;s9s11;s9s12;s10;s10;s3s7;s15;s16;s18s19;s17;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.252603 0.000000 4.483971 3.525090 0.000000 1.903993 3.905011 4.764745 0.000000 1.756453 2.935817 2.886532 2.814278 0.000000 1.624139 4.804198 5.521560 2.803965 2.683273 0.000000 3.174051 1.294464 2.423399 3.998556 2.173789 4.550574 0.000000 6.137925 5.018614 5.134668 7.700272 5.079644 6.729898 4.282647 0.000000 3.893257 2.363504 2.922468 5.132315 2.752113 4.967057 1.443139 2.840444 0.000000 7.477766 6.470388 6.486268 9.109588 6.463376 7.909573 5.767435 1.484931 4.325355 0.000000 5.477820 4.786597 4.120543 6.939047 4.167919 5.977866 3.768801 1.427359 2.430805 2.535903 0.000000 5.785071 4.144475 5.144347 7.291670 4.963423 6.627167 3.734031 1.427668 2.436790 2.535385 2.445941 0.000000 4.352071 3.656412 2.868721 5.650546 2.899942 5.055871 2.505489 2.472098 1.421724 3.829717 1.401539 2.835287 0.000000 4.733203 2.747511 4.216730 6.080109 3.964077 5.813148 2.446263 2.464827 1.420751 3.824252 2.823160 1.400616 2.470020 0.000000 8.363839 7.479143 6.861716 9.926426 7.166897 8.695903 6.615847 2.529669 5.197476 1.424449 3.018768 3.780750 4.398776 4.953970 0.000000 8.128403 7.102745 7.664390 9.848205 7.357749 8.528489 6.608878 2.531991 5.206566 1.424622 3.781344 3.019629 4.963009 4.399872 2.445431 0.000000 3.627261 2.459306 1.235113 3.822810 2.321692 4.904450 1.585257 5.308987 2.643112 6.758123 4.479343 5.024159 3.109974 3.856568 7.361331 7.784261 0.000000 9.665608 8.826853 8.253485 11.277050 8.524684 9.908092 8.004586 3.825240 6.576753 2.465037 4.406903 4.960224 5.797195 6.228943 1.409458 2.822653 8.770461 0.000000 9.460682 8.510570 8.931997 11.206728 8.684191 9.758556 7.998830 3.826628 6.583883 2.464882 4.959501 4.408563 6.235382 5.798663 2.822161 1.409506 9.128351 2.445116 0.000000 10.165155 9.289401 9.197641 11.868411 9.209656 10.396957 8.619913 4.337515 7.177919 2.852586 5.218350 5.219880 6.592589 6.590491 2.448561 2.448959 9.572165 1.414788 1.414936 0.000000 3.773940 2.767512 2.471445 3.246247 3.045300 5.160184 2.562310 6.695371 3.911819 8.165154 5.941470 6.242688 4.561790 4.948841 8.832503 9.113413 1.498785 10.241057 10.484403 10.999676 0.000000 6.070509 5.751393 4.588817 7.510015 4.698619 6.343531 4.651509 2.185331 3.417784 2.753106 1.094288 3.440808 2.151243 3.916345 2.744693 4.075210 5.137084 4.041129 5.038607 5.031564 6.616732 0.000000 6.597429 4.786264 6.137750 8.109740 5.938612 7.453681 4.599907 2.187060 3.424636 2.754077 3.442194 1.094289 3.929139 2.155372 4.080683 2.741136 5.954218 5.045402 4.041350 5.036142 7.082550 4.353695 0.000000 4.146984 4.009134 2.378124 5.256861 2.494036 4.711413 2.749562 3.459484 2.182925 4.706140 2.171893 3.922977 1.089198 3.454200 5.071014 5.901108 2.831323 6.443095 7.113673 7.352129 4.257627 2.483557 5.017125 0.000000 4.857924 2.400811 4.707468 6.056538 4.381886 6.098685 2.637750 3.461695 2.175063 4.712496 3.916272 2.178998 3.452715 1.093354 5.909297 5.079239 4.115749 7.125256 6.454660 7.365067 4.932082 5.009411 2.499411 4.347019 0.000000 8.185921 7.346344 6.228245 9.627862 6.825867 8.528964 6.352516 2.747317 5.007797 2.185649 2.737608 4.078432 4.023444 5.037778 1.095460 3.441924 6.878108 2.168002 3.917243 3.436166 8.371392 2.238204 4.590902 4.528876 6.054292 0.000000 7.728544 6.653655 7.720648 9.466138 7.160536 8.186843 6.341894 2.752703 5.026410 2.186895 4.080966 2.740733 5.052035 4.031051 3.442607 1.095612 7.665321 3.917815 2.167434 3.436139 8.895033 4.584656 2.228760 6.048704 4.536454 4.355198 0.000000 10.408303 9.633225 8.716575 11.964931 9.172731 10.600560 8.730612 4.700195 7.332543 3.453549 5.067690 5.904842 6.430639 7.112469 2.172017 3.917875 9.352985 1.095269 3.439329 2.180088 10.842394 4.528690 6.055461 6.955338 8.043064 2.489807 5.013083 0.000000 10.062340 9.114432 9.834866 11.842465 9.430734 10.342227 8.721690 4.702439 7.344239 3.453517 5.904194 5.070270 7.120658 6.435588 3.917391 2.172086 9.943765 3.439183 1.095289 2.180024 11.249104 6.046790 4.527574 8.030783 6.967933 5.012526 2.488834 4.347023 0.000000 11.218518 10.376734 10.259171 12.938365 10.279398 11.397265 9.715223 5.432844 8.273245 3.947915 6.288206 6.290168 7.670888 7.669544 3.441376 3.441641 10.658170 2.182112 2.182154 1.095330 12.090359 6.037387 6.042741 8.404034 8.418505 4.339540 4.339115 2.514547 2.514234 0.000000 4.603455 3.840127 2.620335 3.823702 3.761008 5.833837 3.500737 7.410278 4.735136 8.848127 6.542053 7.080365 5.179429 5.848789 9.383116 9.887943 2.115803 10.787089 11.229141 11.642750 1.100195 7.104802 7.953738 4.717227 5.903310 8.815689 9.753385 11.303664 12.045780 12.722712 0.000000 3.005072 2.892032 3.198791 2.165606 2.731665 4.358496 2.867481 7.054511 4.247574 8.530885 6.290710 6.587855 4.897569 5.274918 9.267711 9.409620 2.159320 10.671038 10.794086 11.372939 1.107159 6.949261 7.425859 4.547400 5.224625 8.861641 9.120731 11.310567 11.515395 12.465464 1.806093 0.000000 4.317689 2.530536 3.164400 3.817200 3.802776 5.839814 2.755612 6.901297 4.125288 8.368632 6.348535 6.246029 5.031294 4.897542 9.128227 9.221185 2.151190 10.522657 10.604045 11.200508 1.104047 7.139038 6.960263 4.937690 4.658097 8.742458 8.924697 11.175379 11.313752 12.290515 1.807063 1.781025 0.000000 2.387137 4.765318 5.058721 1.001857 3.123847 2.730788 4.667998 8.166914 5.709590 9.538839 7.279471 7.908079 6.014246 6.766359 10.260071 10.336823 4.299262 11.596415 11.662473 12.247793 3.790634 7.723677 8.783059 5.465690 6.856412 9.901751 10.021160 12.226390 12.332056 13.303715 4.154419 2.762133 4.523077 0.000000 C14H13NO5S 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 0 294.2184999999998 AuxInfo=1/0/N:21,20,18,19,15,16,11,12,13,14,17,10,8,9,7,3,2;4,5,6,1/E:(3,4)(5,6)(7,8)(9,10);(2,3)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1;2.1,3.1,4.3/rA:34S3O1O1OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;s1;s1;s1;s2;;s7;s8;s8;s8;s9s11;s9s12;s10;s10;s3s7;s15;s16;s18s19;s17;s11;s12;s13;s14;s15;s16;s18;s19;s20;s21;s21;s21;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6296964 0.1163611 0.1104688 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= 12246 NPrTT= 62607 LenC2= 10065 LenP2D= 31566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.58D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 229 229 229 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1367.95362298641 -1368.02768798020 -0.074064993787 -1366.40264654108 1.625041439118 -1366.25750880926 0.145137731820 -1368.52127424233 -2.263765433072 -1367.63516240823 0.886111834103 -1367.20409877234 0.431063635884 -1368.60986416060 -1.405765388260 -1368.53258299816 0.077281162446 -1368.70324417721 -0.170661179051 -1368.73474550326 -0.031501326054 -1368.75610386080 -0.021358357534 -1368.75709004998 -0.000986189184 -1368.75752626107 -0.000436211088 -1368.75758087728 -0.000054616215 -1368.75763595121 -0.000055073926 -1368.75764903377 -0.000013082555 -1368.75772824696 -0.000079213196 -1368.75772400632 0.000004240646 -1368.75772843705 -0.000004430737 -1368.75772784523 0.000000591824 -1368.75772864234 -0.000000797117 -1368.75772876287 -0.000000120528 -1368.75772877932 -0.000000016451 -1368.75772878087 -0.000000001550 -1368.75772878098 -0.000000000108 -1368.75772878104 -0.000000000058 -1368.75772878 27 1.363143470512e+03 -6.644095162179e+03 2.197392672943e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084221. 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= 29890 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= 1.31D-14 1.00D-09 XBig12= 3.20D+03 4.82D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.24D+02 5.36D+00. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 5.08D+00 3.29D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 6.16D-03 1.54D-02. 91 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 1.65D-06 1.33D-04. 18 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 1.23D-10 1.46D-06. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.85D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 490.044 0.242 164.552 -4.661 2.380 173.399 1042.943 -11.634 415.713 -35.693 -54.418 503.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2734.800S 2017-07-20T12:03:56.000+02:00 -88.23968 -18.82703 -18.79891 -18.77513 -18.77303 -18.76295 -14.18396 -10.05529 -9.98562 -9.95872 -9.94747 -9.94556 -9.94320 -9.94132 -9.93768 -9.93214 -9.93176 -9.93172 -9.93054 -9.93033 -9.90984 -7.83191 -5.85213 -5.85187 -5.84504 -1.07887 -1.00677 -0.95285 -0.88436 -0.85485 -0.83251 -0.80621 -0.77644 -0.72764 -0.71511 -0.70525 -0.69924 -0.66499 -0.61064 -0.59936 -0.58982 -0.56384 -0.55733 -0.53659 -0.50114 -0.47791 -0.47275 -0.46334 -0.45538 -0.44295 -0.43176 -0.42263 -0.41914 -0.41572 -0.40999 -0.40269 -0.39974 -0.39675 -0.38868 -0.37357 -0.37007 -0.36630 -0.36391 -0.34625 -0.34154 -0.33931 -0.32917 -0.32814 -0.31961 -0.29430 -0.28533 -0.26363 -0.26013 -0.25322 -0.25122 -0.24729 -0.23681 -0.23077 -0.22926 -0.21976 -0.17642 -0.09490 -0.08565 -0.07131 -0.06798 -0.05982 -0.03676 -0.03055 0.00078 0.03863 0.05841 0.06949 0.07254 0.07842 0.08916 0.09491 0.11199 0.11302 0.11812 0.12167 0.12686 0.13586 0.14710 0.14785 0.16249 0.16491 0.17068 0.18312 0.18598 0.19295 0.19645 0.19963 0.21509 0.22500 0.23311 0.24046 0.25656 0.26100 0.26722 0.27444 0.27684 0.27956 0.29405 0.30613 0.31372 0.31682 0.31872 0.33089 0.33923 0.34490 0.34723 0.35085 0.36075 0.36352 0.36532 0.36885 0.37156 0.38096 0.38573 0.39585 0.40389 0.41262 0.42267 0.43090 0.43241 0.44276 0.45117 0.45332 0.45766 0.46365 0.47637 0.47730 0.49615 0.50074 0.52573 0.54118 0.54988 0.56291 0.57361 0.58657 0.58974 0.59692 0.60031 0.60445 0.61419 0.61606 0.63176 0.63491 0.64241 0.65143 0.68239 0.69293 0.70098 0.72037 0.73902 0.74408 0.75243 0.76425 0.77685 0.79654 0.81504 0.84318 0.85622 0.87001 0.87192 0.89281 0.90177 0.90426 0.91715 0.92252 0.92452 0.94494 0.96528 0.97839 1.00062 1.01435 1.02002 1.02914 1.04446 1.07598 1.10627 1.11783 1.15270 1.17022 1.18267 1.19231 1.23451 1.24193 1.24778 1.29386 1.31461 1.35928 1.36762 1.45434 1.45732 1.46643 1.62610 1.68400 1.72967 5.00733 5.03518 5.08883 7.13759 22.23792 22.40145 22.40980 22.51123 22.52971 22.54261 22.57476 22.59687 22.62540 22.65515 22.68707 22.70479 22.74077 22.76309 31.39239 41.36187 41.37765 41.46640 41.51042 41.51845 191.33337 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 O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.964138 -0.213179 -0.152322 -0.627796 -0.544884 -0.573701 -0.074027 0.374033 0.404794 0.337587 -0.406096 -0.361589 -0.243467 -0.404004 -0.373383 -0.376581 0.272229 -0.234063 -0.232302 -0.230033 -0.771635 0.249863 0.249015 0.301942 0.281798 0.243106 0.239484 0.234395 0.233987 0.237780 0.244398 0.333636 0.253591 0.363283 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 20 21 S O O O O O N C C C C C C C C C C C C C C 0.964138 -0.213179 -0.152322 -0.264513 -0.544884 -0.573701 -0.074027 0.374033 0.404794 0.337587 -0.156233 -0.112574 0.058475 -0.122207 -0.130277 -0.137097 0.272229 0.000332 0.001686 0.007748 0.059990 0.00000 2.52488988e+00 -1.13011685e+00 6.51010394e-01 4.90043662e+02 2.41898103e-01 1.64551711e+02 -4.66080613e+00 2.37968040e+00 1.73398939e+02 -6.2283 -1.3741 -0.0017 -0.0014 -0.0011 4.6900 20.7895 23.4715 31.8950 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 20.5637 23.3864 31.8832 52.2692 66.2931 81.1052 89.6380 97.5554 119.2646 133.0186 161.7072 169.0526 169.9350 189.2027 229.5774 239.5391 270.0503 293.0208 305.1827 331.4023 355.9091 388.8165 397.2193 402.7652 408.3487 421.7890 443.4644 477.8516 494.1054 532.3467 538.1306 562.6779 595.6624 606.5404 611.7944 630.4324 649.3696 696.5604 729.2805 744.1538 775.6187 826.3021 846.4215 849.6689 872.1124 886.2089 927.4078 966.7026 972.1753 977.3847 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