Gaussian 09 GINC-KIMIK2030 CBGUSER 000245507 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 186.14849999999996 0 1 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30070.inp" -scrdir="/scratch/" chk=000245507.chk nprocshared=4 mem=7GB #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 000245507 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 14 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 14.0030740 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 2 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 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 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 4 5 7 5 14 6 15 8 9 6 10 16 17 18 11 19 12 20 21 22 23 13 24 13 25 26 15 27 28 1.4546 1.432 1.4947 1.3618 1.3617 1.3493 1.364 1.4054 1.407 1.4479 1.4892 1.1045 1.1028 1.1006 1.3969 1.0889 1.3955 1.0891 1.1014 1.1022 1.1014 1.3981 1.0899 1.3995 1.0898 1.088 1.4024 1.0945 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 6 1 1 8 1 1 2 3 3 5 1 1 1 16 16 17 4 4 11 4 4 12 6 6 6 21 21 22 8 8 13 9 9 13 11 11 12 2 2 15 3 3 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 7 14 15 8 9 9 2 6 6 5 10 10 16 17 18 17 18 18 11 19 19 12 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 15 27 27 14 28 28 116.281 112.6008 115.5335 117.9909 118.7154 122.478 117.0803 120.4303 118.6648 120.3894 120.6619 120.0503 117.4761 122.4698 109.0595 113.3318 109.2406 107.6081 108.3221 109.1555 119.4082 120.5003 120.0906 119.3603 120.0732 120.5637 111.3465 111.7787 111.3185 107.69 107.422 107.0525 120.4328 119.6058 119.9606 120.4763 119.6552 119.8681 119.89 120.0847 120.0252 121.3389 116.219 122.4409 121.2377 116.3352 122.4266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 14 14 5 5 15 15 6 6 1 1 9 9 1 1 8 8 1 1 2 2 3 3 3 5 5 5 4 4 19 19 4 4 20 20 8 8 24 24 9 9 25 25 2 2 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 4 4 4 4 5 5 5 5 7 7 7 7 7 7 5 5 14 14 6 6 15 15 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 8 9 8 9 2 6 2 6 16 17 18 16 17 18 1 6 15 27 5 10 14 28 11 19 11 19 12 20 12 20 3 10 3 10 21 22 23 21 22 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 3 28 3 28 31.4542 -147.3167 -105.1216 76.1075 -125.6389 60.4404 9.6692 -164.2515 -168.8898 71.2708 -50.67 54.1929 -65.6466 172.4126 -173.2715 0.6321 -0.8431 179.5348 -0.2806 179.0291 0.0777 -179.6675 -178.2232 2.1208 0.5076 -179.1484 178.6122 -0.7803 -0.1853 -179.5778 173.7225 -5.5515 -0.0758 -179.3498 -133.8414 -13.3458 106.3178 45.4503 165.9459 -74.3905 -0.4729 179.853 179.1845 -0.4896 -0.1754 -179.9647 179.214 -0.5753 0.1175 -179.8004 179.7904 -0.1275 0.2108 -179.8713 179.9996 -0.0825 0.5044 -179.7662 -179.8974 -0.168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6362 LenP2D= 21835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.56D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00163 0.00594 0.00758 0.01106 0.01414 0.01562 0.01735 0.01977 0.02010 0.02054 0.02079 0.02090 0.02107 0.02110 0.02117 0.02123 0.02130 0.02149 0.02228 0.03132 0.03782 0.07175 0.07211 0.07315 0.07440 0.14851 0.15787 0.15953 0.15992 0.15998 0.15999 0.16000 0.16002 0.16017 0.16040 0.16058 0.16112 0.16305 0.21821 0.22000 0.22194 0.22813 0.23589 0.23791 0.24352 0.24449 0.25031 0.25895 0.32292 0.33138 0.33286 0.33364 0.33416 0.33460 0.33523 0.33778 0.34292 0.34405 0.34679 0.34830 0.34886 0.34940 0.35017 0.35441 0.38220 0.39967 0.41622 0.41767 0.44003 0.44994 0.45757 0.45901 0.48742 0.49075 0.50800 0.52541 0.53808 0.58473 RFO step: Lambda=-6.14036278D-07. 1 2 3 0.00280382 0.00000475 0.00000000 0.00000549 0.00000362 0.00000362 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.71791 2.66225 2.80767 2.59295 2.57455 2.57520 2.58852 2.68464 2.68420 2.73970 2.85367 2.08090 2.09003 2.08029 2.66804 2.07038 2.66570 2.07046 2.08706 2.08144 2.08985 2.67209 2.07094 2.67489 2.07090 2.06953 2.66199 2.06991 2.06745 2.12659 2.04954 2.04023 2.05640 2.07366 2.10922 2.09569 2.07783 2.02422 2.14905 2.10671 2.08880 2.03217 2.16049 1.91792 1.94417 1.89916 1.88049 1.91559 1.90641 2.09983 2.08571 2.09750 2.10015 2.08848 2.09429 1.94220 1.89201 1.95845 1.91805 1.86260 1.88981 2.10348 2.08370 2.09589 2.10369 2.08481 2.09458 2.08127 2.10116 2.10075 2.12312 2.03460 2.12546 2.10999 2.04083 2.13145 0.61421 -2.55982 -2.13073 0.97842 -2.47381 0.75338 0.27312 -2.78287 -2.68679 1.51373 -0.58895 0.83165 -1.25102 2.92949 3.13879 -0.08616 -0.01760 3.12144 -0.04767 3.03335 -0.05507 3.13138 3.12034 -0.00298 0.01087 -3.11245 -3.10763 0.05885 0.00210 -3.11461 -3.10919 0.09767 0.12190 -2.95442 -2.41909 -0.30788 1.77833 0.65917 2.77039 -1.42659 -0.01553 -3.14107 3.10767 -0.01788 -0.01058 -3.13676 3.10604 -0.02014 0.00701 -3.13382 3.13245 -0.00838 0.00602 -3.13634 3.13211 -0.01024 0.09191 -3.09690 -3.04700 0.04737 0.00005 -0.00013 0.00012 -0.00005 0.00012 0.00000 0.00011 -0.00007 -0.00002 0.00005 0.00009 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00012 -0.00003 -0.00005 -0.00004 -0.00002 -0.00013 -0.00003 -0.00008 -0.00004 -0.00002 -0.00017 -0.00002 0.00000 0.00008 -0.00011 0.00003 -0.00001 -0.00003 0.00006 -0.00008 0.00002 0.00002 -0.00003 0.00001 0.00000 -0.00016 0.00016 -0.00004 -0.00005 0.00004 0.00003 0.00001 0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00004 0.00005 0.00000 -0.00006 -0.00003 0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00004 0.00001 0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00005 -0.00004 0.00000 0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00003 0.00049 0.00030 0.00018 -0.00018 0.00008 0.00000 0.00006 -0.00007 -0.00001 0.00006 0.00001 0.00004 0.00001 0.00001 0.00010 0.00002 0.00006 0.00001 0.00000 0.00001 0.00000 0.00004 0.00001 0.00006 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00029 -0.00037 -0.00020 -0.00003 -0.00006 0.00008 -0.00016 0.00008 0.00000 -0.00023 0.00012 -0.00004 0.00015 -0.00010 -0.00004 0.00004 -0.00010 0.00010 -0.00005 0.00006 -0.00005 0.00003 0.00002 0.00001 -0.00014 0.00013 -0.00006 0.00013 -0.00007 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00007 0.00006 0.00001 0.00004 -0.00002 -0.00002 -0.00004 0.00003 0.00001 0.00008 -0.00001 -0.00007 0.00011 0.00011 0.00240 0.00240 0.00082 0.00228 -0.00152 -0.00006 -0.00206 -0.00218 -0.00221 0.00014 0.00002 -0.00001 0.00156 0.00012 0.00023 0.00058 0.00012 0.00029 0.00023 0.00021 0.00001 -0.00022 0.00001 -0.00022 0.00005 0.00002 0.00005 0.00003 -0.00183 -0.00202 -0.00030 -0.00049 0.00052 0.00061 0.00065 0.00070 0.00079 0.00083 -0.00003 -0.00011 0.00019 0.00012 -0.00008 0.00002 -0.00007 0.00003 0.00000 -0.00007 0.00008 0.00000 0.00005 0.00013 -0.00004 0.00003 -0.00042 -0.00040 -0.00079 -0.00077 -0.00005 -0.00035 0.00024 -0.00006 0.00021 0.00002 0.00018 -0.00007 0.00001 0.00004 0.00021 -0.00010 -0.00008 -0.00009 0.00000 -0.00006 -0.00015 -0.00002 -0.00014 -0.00009 0.00004 -0.00016 -0.00004 -0.00006 -0.00006 -0.00001 -0.00027 -0.00004 0.00000 0.00019 -0.00017 0.00033 -0.00006 -0.00009 0.00021 -0.00031 0.00011 0.00028 -0.00032 0.00004 0.00004 -0.00040 0.00038 -0.00011 -0.00037 0.00006 0.00005 0.00017 0.00021 -0.00014 0.00021 -0.00008 -0.00001 -0.00028 0.00027 0.00012 -0.00040 -0.00028 0.00051 0.00015 -0.00007 0.00001 0.00004 -0.00005 -0.00010 0.00013 -0.00002 0.00014 -0.00008 -0.00006 0.00004 0.00004 -0.00008 0.00006 0.00001 -0.00009 0.00124 0.00194 0.00015 0.00085 -0.00063 -0.00066 0.00035 0.00032 0.00068 0.00093 0.00086 -0.00033 -0.00008 -0.00016 0.00040 0.00041 -0.00029 -0.00009 0.00006 0.00031 0.00006 0.00063 -0.00013 0.00066 -0.00081 -0.00002 -0.00030 0.00034 0.00039 0.00103 -0.00026 -0.00050 -0.00030 -0.00054 -0.00464 -0.00420 -0.00472 -0.00439 -0.00395 -0.00447 0.00058 0.00065 -0.00021 -0.00014 0.00027 -0.00001 -0.00038 -0.00066 0.00008 0.00004 0.00001 -0.00003 -0.00050 -0.00046 -0.00022 -0.00018 0.00006 -0.00054 -0.00016 -0.00076 0.00045 -0.00005 0.00042 -0.00024 0.00029 0.00002 0.00024 -0.00014 0.00000 0.00009 0.00023 -0.00006 -0.00007 -0.00008 0.00010 -0.00004 -0.00009 -0.00001 -0.00014 -0.00008 0.00005 -0.00012 -0.00003 0.00000 -0.00005 0.00002 -0.00028 -0.00004 0.00001 -0.00007 -0.00052 0.00015 -0.00008 -0.00015 0.00029 -0.00047 0.00020 0.00028 -0.00055 0.00015 0.00001 -0.00025 0.00027 -0.00016 -0.00033 -0.00004 0.00015 0.00012 0.00027 -0.00019 0.00024 -0.00006 0.00000 -0.00042 0.00041 0.00006 -0.00027 -0.00035 0.00054 0.00011 -0.00007 0.00000 0.00006 -0.00006 -0.00017 0.00019 -0.00001 0.00018 -0.00010 -0.00008 0.00000 0.00007 -0.00007 0.00014 0.00000 -0.00016 0.00134 0.00205 0.00255 0.00326 0.00019 0.00162 -0.00116 0.00027 -0.00139 -0.00126 -0.00136 -0.00019 -0.00006 -0.00017 0.00196 0.00053 -0.00006 0.00049 0.00018 0.00060 0.00029 0.00084 -0.00012 0.00044 -0.00080 -0.00024 -0.00025 0.00037 0.00044 0.00106 -0.00209 -0.00253 -0.00060 -0.00103 -0.00412 -0.00359 -0.00407 -0.00369 -0.00316 -0.00364 0.00055 0.00054 -0.00001 -0.00002 0.00018 0.00001 -0.00045 -0.00063 0.00008 -0.00003 0.00009 -0.00003 -0.00045 -0.00033 -0.00027 -0.00015 -0.00036 -0.00094 -0.00094 -0.00152 2.71835 2.66220 2.80809 2.59271 2.57484 2.57522 2.58876 2.68450 2.68420 2.73979 2.85389 2.08083 2.08996 2.08021 2.66814 2.07034 2.66561 2.07045 2.08692 2.08136 2.08989 2.67196 2.07092 2.67489 2.07085 2.06955 2.66171 2.06986 2.06746 2.12652 2.04902 2.04038 2.05632 2.07352 2.10951 2.09522 2.07803 2.02451 2.14850 2.10687 2.08881 2.03192 2.16076 1.91777 1.94384 1.89912 1.88064 1.91571 1.90668 2.09964 2.08595 2.09744 2.10014 2.08806 2.09470 1.94226 1.89174 1.95809 1.91859 1.86272 1.88975 2.10348 2.08377 2.09582 2.10352 2.08500 2.09457 2.08145 2.10106 2.10068 2.12312 2.03467 2.12539 2.11013 2.04083 2.13129 0.61556 -2.55778 -2.12817 0.98168 -2.47362 0.75500 0.27196 -2.78260 -2.68818 1.51247 -0.59031 0.83145 -1.25108 2.92933 3.14075 -0.08564 -0.01767 3.12193 -0.04749 3.03395 -0.05478 3.13222 3.12022 -0.00254 0.01006 -3.11270 -3.10788 0.05921 0.00254 -3.11355 -3.11129 0.09514 0.12130 -2.95545 -2.42322 -0.31147 1.77426 0.65548 2.76722 -1.43023 -0.01498 -3.14053 3.10766 -0.01790 -0.01040 -3.13675 3.10559 -0.02076 0.00709 -3.13385 3.13253 -0.00841 0.00558 -3.13667 3.13185 -0.01040 0.09155 -3.09784 -3.04794 0.04585 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000166 0.000047 0.009954 0.002804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.094359e-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 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 4 5 7 5 14 6 15 8 9 6 10 16 17 18 11 19 12 20 21 22 23 13 24 13 25 26 15 27 28 1.4383 1.4088 1.4858 1.3721 1.3624 1.3627 1.3698 1.4206 1.4204 1.4498 1.5101 1.1012 1.106 1.1008 1.4119 1.0956 1.4106 1.0956 1.1044 1.1014 1.1059 1.414 1.0959 1.4155 1.0959 1.0952 1.4087 1.0953 1.094 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 4 4 5 5 6 1 1 8 1 1 2 3 3 5 1 1 1 16 16 17 4 4 11 4 4 12 6 6 6 21 21 22 8 8 13 9 9 13 11 11 12 2 2 15 3 3 14 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 5 7 7 14 15 8 9 9 2 6 6 5 10 10 16 17 18 17 18 18 11 19 19 12 20 20 21 22 23 22 23 23 13 24 24 13 25 25 12 26 26 15 27 27 14 28 28 121.8445 117.4302 116.8967 117.8229 118.8122 120.8496 120.0739 119.0509 115.9793 123.1312 120.7056 119.6796 116.435 123.787 109.8889 111.393 108.8137 107.7441 109.7553 109.2292 120.3114 119.5023 120.1779 120.3295 119.6612 119.9939 111.2799 108.4041 112.2107 109.896 106.7194 108.2784 120.5207 119.3875 120.0855 120.5325 119.4509 120.0107 119.2482 120.3874 120.3643 121.6458 116.5742 121.7798 120.8937 116.9311 122.1231 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-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 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 5 5 7 7 4 4 7 7 4 4 4 5 5 5 14 14 5 5 15 15 6 6 1 1 9 9 1 1 8 8 1 1 2 2 3 3 3 5 5 5 4 4 19 19 4 4 20 20 8 8 24 24 9 9 25 25 2 2 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 4 4 4 4 5 5 5 5 7 7 7 7 7 7 5 5 14 14 6 6 15 15 8 8 8 8 9 9 9 9 6 6 6 6 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 8 9 8 9 2 6 2 6 16 17 18 16 17 18 1 6 15 27 5 10 14 28 11 19 11 19 12 20 12 20 3 10 3 10 21 22 23 21 22 23 13 24 13 24 13 25 13 25 12 26 12 26 11 26 11 26 3 28 3 35.1919 -146.6672 -122.0816 56.0594 -141.7389 43.1653 15.6488 -159.4469 -153.9419 86.7302 -33.7441 47.6499 -71.678 167.8477 179.8395 -4.9368 -1.0087 178.8451 -2.7312 173.7982 -3.1551 179.4148 178.7824 -0.1708 0.6226 -178.3305 -178.0541 3.3718 0.1202 -178.4539 -178.1436 5.596 6.9845 -169.2759 -138.6039 -17.6402 101.8906 37.7678 158.7316 -81.7377 -0.8896 -179.9703 178.0565 -1.0243 -0.6063 -179.7231 177.9631 -1.1538 0.4017 -179.5544 179.476 -0.4801 0.3451 -179.6988 179.457 -0.5869 5.266 -177.4395 -174.5802 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 0 186.14849999999996 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.403323 0.000000 3.724082 2.817984 0.000000 1.454649 3.520544 4.380806 0.000000 1.432028 1.361766 2.423498 2.451813 0.000000 2.498950 2.441656 1.349265 3.088963 1.447863 0.000000 1.494688 2.742208 4.874428 2.453825 2.475887 3.809235 0.000000 2.507338 3.813237 4.430691 1.405411 2.922652 3.345419 3.451458 0.000000 2.441151 4.777720 5.477120 1.407024 3.657134 4.135584 3.125734 2.440903 0.000000 2.974281 3.814178 2.427392 3.049169 2.574681 1.489171 4.445755 3.371054 3.682877 0.000000 3.771284 5.202621 5.547364 2.419581 4.284693 4.505488 4.636508 1.396869 2.803980 4.191081 0.000000 3.726622 5.939113 6.409624 2.419189 4.811494 5.116752 4.397987 2.803062 1.395483 4.447257 2.421418 0.000000 4.248560 6.119584 6.443245 2.795214 5.067901 5.273981 5.024186 2.425759 2.426298 4.668870 1.398082 1.399481 0.000000 3.640021 1.361713 2.410645 4.678997 2.334365 2.739599 4.087399 4.779506 5.962656 4.228549 6.115598 7.071247 7.140814 0.000000 4.157835 2.409826 1.364036 5.027813 2.730260 2.334443 4.980198 5.036412 6.255734 3.685445 6.263170 7.273193 7.280489 1.402363 0.000000 2.128881 2.668456 4.885890 3.387310 2.700909 3.992108 1.104478 4.407346 4.019842 4.780432 5.656699 5.359846 6.057025 3.870869 4.831220 0.000000 2.180782 2.744547 5.210055 2.856224 2.848126 4.268664 1.102764 3.461379 3.708392 5.067095 4.622935 4.805064 5.190870 4.056533 5.120480 1.781250 0.000000 2.128320 3.830629 5.768448 2.636949 3.396390 4.597025 1.100641 3.786970 2.791657 4.954973 4.744199 3.997304 4.833506 5.173590 6.003492 1.787616 1.795561 0.000000 2.754670 3.278072 3.952292 2.171259 2.671877 3.110300 3.640317 1.088913 3.429460 3.523628 2.159215 3.891921 3.411711 4.070763 4.356503 4.477274 3.445329 4.233343 0.000000 2.638696 5.036569 5.816064 2.168297 3.952777 4.474020 3.074825 3.426493 1.089066 4.020117 3.892996 2.163108 3.415645 6.244664 6.574858 3.772894 3.878802 2.517033 4.328425 0.000000 2.755775 4.117490 3.240293 2.884702 2.810897 2.150497 4.130137 3.617052 3.166241 1.101355 4.405083 4.049556 4.593442 4.742129 4.392621 4.427608 4.936001 4.447519 4.014147 3.247208 0.000000 4.034229 4.589473 2.539653 4.139013 3.481810 2.156462 5.479297 4.367882 4.676140 1.102165 5.060335 5.330864 5.504988 4.737920 3.897027 5.711135 6.115510 5.997929 4.449508 4.953718 1.779174 0.000000 3.196094 4.247535 3.080039 2.766203 2.997108 2.150189 4.681275 2.731523 3.366874 1.101407 3.291532 3.835117 3.804634 4.752072 4.280874 5.234975 5.170715 5.109529 2.992300 3.961789 1.775518 1.771957 0.000000 4.657241 5.742977 5.945500 3.407346 4.955681 5.080272 5.505247 2.154853 3.893876 4.835762 1.089899 3.409350 2.159738 6.510932 6.598590 6.512403 5.346435 5.698561 2.481278 4.982894 5.226046 5.597281 3.859928 0.000000 4.593991 6.899246 7.327342 3.407595 5.752711 6.022666 5.147394 3.892847 2.154048 5.225947 3.408401 1.089790 2.159919 8.051727 8.238507 6.051287 5.627329 4.569377 4.981696 2.488510 4.685434 6.026010 4.666703 4.308499 0.000000 5.336410 7.171398 7.377603 3.883215 6.129126 6.257106 6.078654 3.410658 3.410417 5.557516 2.159488 2.160114 1.088001 8.157511 8.247662 7.122298 6.203700 5.828814 4.308534 4.312718 5.504000 6.297068 4.621015 2.487779 2.486621 0.000000 4.490021 2.090258 3.411918 5.561747 3.308115 3.834024 4.653625 5.623617 6.855818 5.323004 6.953581 7.974389 8.021391 1.094518 2.193476 4.321889 4.451637 5.749609 4.844992 7.116193 5.813204 5.812625 5.826524 7.290622 8.960444 9.031953 0.000000 5.250576 3.409626 2.092838 6.094917 3.823663 3.304157 6.042852 6.021664 7.319261 4.520124 7.191295 8.301045 8.248985 2.192532 1.093573 5.832222 6.143797 7.076966 5.282369 7.642068 5.283565 4.521091 5.111455 7.434843 9.266660 9.181435 2.575891 0.000000 1.2465629 0.4125029 0.3687158 -9.94919 -9.93960 -9.93301 -9.91950 -9.91211 -9.91158 -9.91088 -9.90940 -9.90862 -9.88360 -0.91235 -0.86841 -0.82662 -0.78308 -0.71813 -0.68919 -0.68370 -0.64605 -0.63128 -0.58336 -0.56178 -0.55788 -0.53624 -0.49337 -0.47334 -0.45454 -0.43291 -0.42789 -0.40846 -0.40154 -0.39288 -0.38924 -0.38439 -0.37539 -0.35516 -0.35143 -0.34745 -0.33891 -0.32504 -0.31960 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22.62198 22.62989 22.64274 22.67679 22.68862 22.78274 31.50061 31.55130 31.60182 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03102 -14.00598 -14.00415 -9.97668 -9.95116 -9.94919 -9.93960 -9.93301 -9.91950 -9.91211 -9.91158 -9.91088 -9.90940 -9.90862 -9.88360 -0.91235 -0.86841 -0.82662 -0.78308 -0.71813 -0.68919 -0.68370 -0.64605 -0.63128 -0.58336 -0.56178 -0.55788 -0.53624 -0.49337 -0.47334 -0.45454 -0.43291 -0.42789 -0.40846 -0.40154 -0.39288 -0.38924 -0.38439 -0.37539 -0.35516 -0.35143 -0.34745 -0.33891 -0.32504 -0.31960 -0.31317 -0.28963 -0.25784 -0.23904 -0.23766 -0.23552 -0.19503 -0.18503 -0.07208 -0.05456 -0.04365 -0.03618 0.07119 0.08146 0.09029 0.09566 0.10010 0.11535 0.12554 0.13021 0.13553 0.13826 0.14150 0.14640 0.15867 0.16385 0.17480 0.17558 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15929 0.83085 0.82075 0.80992 0.92283 1.02794 1.09218 0.07752 0.20569 0.28419 1.15971 0.83034 0.88309 0.75231 0.94096 0.91414 1.08365 -0.04801 0.27343 0.22389 1.15978 0.83028 0.89234 0.74388 0.93600 0.88152 1.10545 -0.02575 0.26270 0.21689 1.17440 0.81393 0.76402 0.35299 0.83269 0.90924 0.82731 -0.07885 -0.12757 0.11900 1.17438 0.81406 0.76747 0.35950 0.84370 0.81787 0.89071 -0.00360 0.18599 0.11197 1.17441 0.81402 0.77160 0.33010 0.86451 0.79733 0.89800 0.01597 0.17447 0.05093 1.17428 0.81427 0.73584 0.70602 0.96175 0.87422 0.84031 0.21557 0.18130 0.14142 1.17434 0.81401 0.75222 0.52521 0.92159 0.90943 0.80682 0.13141 0.09777 0.23774 1.17435 0.81402 0.75291 0.52653 0.90494 0.93651 0.79124 0.07067 0.23048 0.20077 1.17415 0.81423 0.72445 0.72410 0.92897 0.93438 0.89156 0.19875 0.21476 0.18217 1.17439 0.81409 0.75590 0.51877 0.89607 0.93678 0.78769 -0.01234 0.15612 0.19111 1.17439 0.81412 0.75648 0.51238 0.91129 0.91775 0.79131 0.11185 -0.00386 0.22343 1.17438 0.81415 0.75449 0.52739 0.91526 0.91384 0.79469 0.13824 0.02222 0.19761 1.17441 0.81422 0.77266 0.45770 0.86400 0.79244 0.93849 0.10157 0.19808 0.17788 1.17438 0.81427 0.76909 0.45890 0.91503 0.81932 0.86839 0.15320 0.21964 0.11345 0.51019 0.24526 0.51054 0.24561 0.51421 0.25746 0.51682 0.21598 0.51708 0.22537 0.50729 0.25275 0.50712 0.24008 0.50752 0.23402 0.51824 0.24836 0.51878 0.24930 0.51887 0.24690 0.51531 0.24638 0.51509 0.24465 -1.9492 -0.3344 -0.5037 2.0409 -81.9011 -83.4686 -91.3970 0.1769 -6.8957 -2.3031 3.6878 2.1203 -5.8081 0.1769 -6.8957 -2.3031 -8.6970 24.2474 -25.6916 -20.0278 16.6183 -15.5647 -6.8154 4.5255 -14.3901 -4.3105 -2705.8128 -621.4994 -694.1769 10.1239 -52.9411 -18.0502 -97.2423 109.1069 -101.2766 -583.0838 -641.2685 -227.9682 -59.0628 31.2420 2.1895 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 0 186.14849999999996 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358179 0.000000 3.736848 2.828860 0.000000 1.438254 3.612003 4.399397 0.000000 1.408803 1.372130 2.432167 2.488259 0.000000 2.513814 2.452794 1.362735 3.092691 1.449787 0.000000 1.485756 2.706035 4.878922 2.498968 2.466981 3.807665 0.000000 2.486428 4.055296 4.390259 1.420650 3.000413 3.283792 3.614457 0.000000 2.476620 4.825101 5.584968 1.420417 3.711168 4.229728 3.078017 2.448586 0.000000 3.062785 3.849409 2.443293 3.077285 2.610988 1.510095 4.482832 3.250651 3.848705 0.000000 3.776332 5.466337 5.550831 2.456873 4.386420 4.489900 4.795692 1.411864 2.823076 4.107615 0.000000 3.768687 6.056566 6.539162 2.455821 4.899584 5.224673 4.401526 2.822698 1.410626 4.603068 2.441084 0.000000 4.284982 6.333887 6.532833 2.847044 5.181478 5.340862 5.123443 2.453672 2.454031 4.720355 1.414008 1.415491 0.000000 3.605391 1.362393 2.417049 4.757101 2.341770 2.750656 4.059739 4.980147 6.025613 4.253032 6.356156 7.202393 7.353297 0.000000 4.150123 2.419564 1.369787 5.073807 2.742021 2.352148 4.976528 5.103516 6.347207 3.709407 6.374377 7.407644 7.428421 1.408666 0.000000 2.129131 2.606696 4.873157 3.382593 2.671401 3.956774 1.101162 4.531169 3.911065 4.742905 5.769913 5.294707 6.096132 3.832812 4.827068 0.000000 2.151624 2.732152 5.221470 3.008567 2.865097 4.293847 1.105997 3.799973 3.746922 5.158008 4.972318 4.924461 5.451342 4.032741 5.109545 1.782730 0.000000 2.115242 3.791489 5.763345 2.601893 3.371206 4.577850 1.100843 3.850817 2.641261 4.967229 4.797443 3.890242 4.822320 5.144344 5.996134 1.801076 1.799184 0.000000 2.712324 3.588611 3.820238 2.179808 2.739487 2.962612 3.851876 1.095597 3.440959 3.301273 2.179184 3.918023 3.445718 4.314643 4.387675 4.675161 3.847482 4.349233 0.000000 2.700011 5.004519 5.958689 2.181354 3.990925 4.604793 2.933752 3.442136 1.095639 4.259741 3.918400 2.176131 3.445009 6.246129 6.661087 3.560897 3.785656 2.268036 4.347275 0.000000 2.845913 4.104069 3.281830 2.836938 2.816632 2.170417 4.129252 3.427289 3.258795 1.104426 4.228364 4.103116 4.530507 4.736224 4.423642 4.347434 4.980192 4.425494 3.770604 3.455244 0.000000 4.095926 4.543390 2.494875 4.175843 3.462438 2.131627 5.469716 4.270299 4.872487 1.101449 5.016342 5.546883 5.616078 4.671413 3.841922 5.603525 6.155860 5.982070 4.229156 5.220990 1.805799 0.000000 3.333813 4.383777 3.078528 2.886804 3.101994 2.183112 4.812469 2.647359 3.634677 1.105900 3.239529 4.093344 3.929819 4.853616 4.323363 5.290319 5.380030 5.202159 2.768904 4.290457 1.773561 1.788931 0.000000 4.654694 6.054095 5.907977 3.445156 5.059769 5.029287 5.699363 2.170914 3.918936 4.685915 1.095896 3.437372 2.180371 6.796019 6.706578 6.671038 5.752202 5.787022 2.500448 5.014271 4.999186 5.477956 3.706025 0.000000 4.644881 6.984466 7.490671 3.444548 5.837706 6.160247 5.106859 3.918541 2.170468 5.436134 3.436610 1.095871 2.180882 8.162086 8.384155 5.931708 5.685909 4.417487 5.013872 2.497239 4.800533 6.313501 4.979727 4.347262 0.000000 5.380099 7.406116 7.481306 3.942194 6.253954 6.335396 6.185555 3.446570 3.446519 5.615034 2.182985 2.184076 1.095150 8.395557 8.415825 7.167467 6.479468 5.823325 4.351127 4.349429 5.444464 6.425263 4.743140 2.517363 2.517221 0.000000 4.453070 2.095490 3.414351 5.665242 3.320177 3.844703 4.623436 5.900439 6.915746 5.344027 7.278825 8.120189 8.287792 1.095348 2.193027 4.277882 4.426954 5.720666 5.198692 7.082418 5.793327 5.731023 5.943944 7.691270 9.069271 9.331873 0.000000 5.243675 3.415991 2.104935 6.136635 3.835638 3.326725 6.039196 6.071483 7.416037 4.546509 7.287511 8.440568 8.393109 2.195508 1.094046 5.837466 6.121317 7.072626 5.285905 7.741097 5.329098 4.473943 5.135715 7.521641 9.424062 9.347611 2.567667 0.000000 1.2636595 0.4044925 0.3514513 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6786 NPrTT= 34807 LenC2= 6351 LenP2D= 21728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.84D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -628.250300009944 -628.312124380119 -0.061824370175 -628.408271445004 -0.096147064885 -627.980474815889 0.427796629115 -628.408237933575 -0.427763117686 -628.460449108718 -0.052211175144 -628.460665369845 -0.000216261127 -628.460703697046 -0.000038327201 -628.460711380284 -0.000007683237 -628.460860138148 -0.000148757865 -628.460860309777 -0.000000171628 -628.460860470183 -0.000000160407 -628.460860595328 -0.000000125144 -628.460860621064 -0.000000025736 -628.460860621867 -0.000000000803 -628.460860621924 -0.000000000057 -628.460860621952 -0.000000000028 -628.460860621961 -0.000000000009 -628.460860622 18 6.256642774395e+02 -3.348720804141e+03 1.150650641117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.66891847e-01 -1.31563593e-01 -1.98164647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 7 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 0.005030490 0.013983623 -0.016566975 -0.003841698 -0.006460873 -0.003137725 0.005586010 0.004722421 0.004969987 0.009071482 -0.012929089 0.006200242 -0.002765716 -0.006194901 0.005371742 -0.003296250 -0.002334247 -0.004471862 0.006611656 -0.008218789 0.003437673 0.006945207 -0.000214598 -0.003240386 -0.000358569 -0.002576796 -0.001498249 -0.004776572 -0.000620741 0.013106277 -0.002116157 0.010539318 -0.002108177 -0.009197922 -0.007005877 0.003682086 -0.009015431 0.006247565 0.002221703 0.001070445 0.000397221 -0.003263534 0.005519529 0.003047252 -0.001572371 -0.000708165 0.001586353 -0.000290185 -0.000118770 0.003366769 -0.000792171 -0.001710821 0.001091551 0.001860441 0.003992993 0.001009208 -0.001822072 0.002046699 -0.003427752 0.001328115 -0.002940501 -0.001749627 -0.001617603 0.004049592 0.000847566 -0.003211855 -0.003457084 0.000447798 -0.000351062 -0.000366679 0.003900417 -0.000940770 -0.003148561 -0.001868503 0.002090689 -0.004190322 0.002578527 0.001311793 0.001039982 0.000421287 0.000209448 0.001045133 -0.000585085 -0.000905198 0.016566975 0.004939684 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.466490150136 -628.466640121587 -0.000149971451 -628.466638830076 0.000001291511 -628.466640864253 -0.000002034178 -628.466765246631 -0.000124382378 -628.466765407623 -0.000000160991 -628.466765381076 0.000000026547 -628.466765600527 -0.000000219452 -628.466765610872 -0.000000010345 -628.466765611164 -0.000000000291 -628.466765611221 -0.000000000058 -628.466765611214 0.000000000007 -628.466765611 12 6.253186480558e+02 -3.334655162016e+03 1.143801461331e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199850. IVT= 113646 IEndB= 113646 NGot= 939524096 MDV= 818096775 LenX= 818096775 LenY= 818065358 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.036978 -14.005029 -14.004651 -9.979914 -9.955662 -9.952106 -9.939095 -9.931549 -9.923687 -9.915402 -9.914922 -9.913625 -9.912924 -9.911154 -9.886630 -0.911335 -0.869054 -0.822550 -0.776736 -0.715879 -0.686041 -0.682867 -0.645854 -0.632925 -0.585579 -0.561473 -0.555357 -0.535081 -0.495487 -0.470403 -0.454690 -0.431243 -0.428989 -0.409054 -0.398682 -0.394671 -0.388669 -0.380320 -0.378605 -0.359034 -0.349377 -0.345584 -0.340746 -0.325071 -0.322487 -0.312279 -0.288960 -0.262795 -0.239943 -0.234393 -0.234141 -0.195938 -0.179184 -0.073341 -0.054483 -0.046156 -0.032858 0.068800 0.076577 0.089952 0.096135 0.100751 0.112568 0.122631 0.127350 0.133947 0.137311 0.139496 0.144809 0.155180 0.162085 0.169244 0.171332 0.179459 0.182737 0.195587 0.208307 0.219663 0.222451 0.232622 0.238994 0.246718 0.257272 0.265403 0.270978 0.272396 0.283924 0.295620 0.300818 0.304322 0.321540 0.335162 0.342802 0.348965 0.352545 0.356707 0.363650 0.371775 0.375003 0.380764 0.388949 0.399802 0.404078 0.411128 0.419764 0.425002 0.431241 0.444427 0.453459 0.456519 0.470054 0.475679 0.495250 0.507526 0.521799 0.538008 0.557718 0.576215 0.582040 0.609367 0.614563 0.622190 0.633899 0.650962 0.669105 0.696606 0.703371 0.712598 0.741090 0.753773 0.783217 0.804331 0.844469 0.879652 0.899659 0.907433 0.918839 0.937242 0.946429 0.967628 0.972477 0.996893 1.025876 1.055843 1.084058 1.099269 1.121887 1.130780 1.134946 1.147948 1.165365 1.183642 1.246012 1.249753 1.286215 1.318583 1.360798 1.391200 1.479953 1.515487 1.597861 22.301328 22.385221 22.409781 22.535618 22.553309 22.577685 22.617342 22.624975 22.632913 22.667033 22.676344 22.763651 31.495672 31.542694 31.594730 22.046131 22.046094 22.045621 15.956117 15.956568 15.956166 15.955447 15.955479 15.957268 15.955988 15.955861 15.954633 15.954521 15.956224 15.954845 1.793059 1.858627 2.062927 1.552218 1.657357 1.607119 1.626068 1.542683 1.611702 1.658563 1.648957 1.470807 1.596111 1.255214 1.533677 1.239728 1.275527 1.318910 1.318431 1.321125 1.306496 1.242655 1.132822 1.170304 1.111877 1.275984 1.098611 1.232551 1.208956 1.357574 1.353719 1.453003 1.379330 1.414563 1.698838 1.170949 1.837340 1.657979 1.815600 1.503203 1.387304 1.610130 1.931247 1.601802 1.500219 1.279917 1.300516 1.233589 1.169050 1.252772 1.177331 1.274387 1.206143 1.371837 1.309379 1.397200 1.146311 1.320766 1.372687 1.318615 1.873792 1.381780 1.128395 1.257232 1.222735 1.382094 1.381432 1.408888 1.490919 1.299942 1.645529 1.465049 1.679706 1.537269 1.270838 1.528004 1.837766 1.516521 1.520198 1.734949 1.915430 1.772993 1.982429 1.616690 1.662663 1.886505 2.367059 1.985706 1.902986 2.417887 2.193490 2.214288 2.078966 1.858220 1.992462 1.864240 1.768370 1.918741 1.815798 1.986842 3.276890 2.340478 2.728493 2.288261 2.777477 2.371782 2.518838 2.270373 1.936834 2.071119 2.578279 2.306194 2.132940 2.056334 2.309525 2.343150 2.663202 2.687356 2.717289 2.881127 3.050255 2.850601 2.653615 2.736212 2.929007 3.086372 2.863079 2.880186 2.929303 2.753399 2.644227 2.622646 2.623677 2.668991 2.698457 2.598996 2.572440 2.681281 2.724234 2.705134 2.810188 3.154753 3.573826 3.147762 3.732767 4.348696 57.407091 57.406082 57.412669 57.403318 57.406170 57.397191 57.392938 57.397625 57.396065 57.392503 57.387473 57.381347 80.071002 80.068082 80.069346 6.253186480558D+02 PT1649.700S Thu Feb 1 10:10:30 2018 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 N 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 -0.231163 -0.013501 -0.003083 0.412838 0.037959 0.108655 -0.644966 -0.370534 -0.402418 -0.787515 -0.218566 -0.209149 -0.252269 -0.291451 -0.305671 0.244545 0.243845 0.228328 0.267203 0.257548 0.239957 0.252802 0.258466 0.233397 0.231926 0.234239 0.238314 0.240263 0.00000 -9.95211 -9.93909 -9.93155 -9.92369 -9.91540 -9.91492 -9.91363 -9.91292 -9.91115 -9.88663 -0.91134 -0.86905 -0.82255 -0.77674 -0.71588 -0.68604 -0.68287 -0.64585 -0.63292 -0.58558 -0.56147 -0.55536 -0.53508 -0.49549 -0.47040 -0.45469 -0.43124 -0.42899 -0.40905 -0.39868 -0.39467 -0.38867 -0.38032 -0.37860 -0.35903 -0.34938 -0.34558 -0.34075 -0.32507 -0.32249 -0.31228 -0.28896 -0.26279 -0.23994 -0.23439 -0.23414 -0.19594 -0.17918 -0.07334 -0.05448 -0.04616 -0.03286 0.06880 0.07658 0.08995 0.09613 0.10075 0.11257 0.12263 0.12735 0.13395 0.13731 0.13950 0.14481 0.15518 0.16208 0.16924 0.17133 0.17946 0.18274 0.19559 0.20831 0.21966 0.22245 0.23262 0.23899 0.24672 0.25727 0.26540 0.27098 0.27240 0.28392 0.29562 0.30082 0.30432 0.32154 0.33516 0.34280 0.34896 0.35254 0.35671 0.36365 0.37178 0.37500 0.38076 0.38895 0.39980 0.40408 0.41113 0.41976 0.42500 0.43124 0.44443 0.45346 0.45652 0.47005 0.47568 0.49525 0.50753 0.52180 0.53801 0.55772 0.57621 0.58204 0.60937 0.61456 0.62219 0.63390 0.65096 0.66911 0.69661 0.70337 0.71260 0.74109 0.75377 0.78322 0.80433 0.84447 0.87965 0.89966 0.90743 0.91884 0.93724 0.94643 0.96763 0.97248 0.99689 1.02588 1.05584 1.08406 1.09927 1.12189 1.13078 1.13495 1.14795 1.16536 1.18364 1.24601 1.24975 1.28622 1.31858 1.36080 1.39120 1.47995 1.51549 1.59786 22.30133 22.38522 22.40978 22.53562 22.55331 22.57768 22.61734 22.62497 22.63291 22.66703 22.67634 22.76365 31.49567 31.54269 31.59473 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.03698 -14.00503 -14.00465 -9.97991 -9.95566 -9.95211 -9.93909 -9.93155 -9.92369 -9.91540 -9.91492 -9.91363 -9.91292 -9.91115 -9.88663 -0.91134 -0.86905 -0.82255 -0.77674 -0.71588 -0.68604 -0.68287 -0.64585 -0.63292 -0.58558 -0.56147 -0.55536 -0.53508 -0.49549 -0.47040 -0.45469 -0.43124 -0.42899 -0.40905 -0.39868 -0.39467 -0.38867 -0.38032 -0.37860 -0.35903 -0.34938 -0.34558 -0.34075 -0.32507 -0.32249 -0.31228 -0.28896 -0.26279 -0.23994 -0.23439 -0.23414 -0.19594 -0.17918 -0.07334 -0.05448 -0.04616 -0.03286 0.06880 0.07658 0.08995 0.09613 0.10075 0.11257 0.12263 0.12735 0.13395 0.13731 0.13950 0.14481 0.15518 0.16208 0.16924 0.17133 0.17946 0.18274 0.19559 0.20831 0.21966 0.22245 0.23262 0.23899 0.24672 0.25727 0.26540 0.27098 0.27240 0.28392 0.29562 0.30082 0.30432 0.32154 0.33516 0.34280 0.34896 0.35254 0.35671 0.36365 0.37178 0.37500 0.38076 0.38895 0.39980 0.40408 0.41113 0.41976 0.42500 0.43124 0.44443 0.45346 0.45652 0.47005 0.47568 0.49525 0.50753 0.52180 0.53801 0.55772 0.57621 0.58204 0.60937 0.61456 0.62219 0.63390 0.65096 0.66911 0.69661 0.70337 0.71260 0.74109 0.75377 0.78322 0.80433 0.84447 0.87965 0.89966 0.90743 0.91884 0.93724 0.94643 0.96763 0.97248 0.99689 1.02588 1.05584 1.08406 1.09927 1.12189 1.13078 1.13495 1.14795 1.16536 1.18364 1.24601 1.24975 1.28622 1.31858 1.36080 1.39120 1.47995 1.51549 1.59786 22.30133 22.38522 22.40978 22.53562 22.55331 22.57768 22.61734 22.62497 22.63291 22.66703 22.67634 22.76365 31.49567 31.54269 31.59473 0.59307 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.06649 -0.08504 0.02847 0.03037 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.15913 0.83106 0.81001 0.76142 0.93999 1.04027 1.10683 0.08255 0.21098 0.29932 1.15973 0.83033 0.88366 0.75785 0.93978 0.95000 1.04224 -0.05480 0.29328 0.23794 1.15981 0.83027 0.89279 0.75351 0.92765 0.90245 1.07993 -0.01971 0.27005 0.22334 1.17441 0.81402 0.76330 0.34528 0.83037 0.91619 0.81669 -0.07665 -0.16002 0.13634 1.17437 0.81411 0.76798 0.33063 0.83952 0.82724 0.88965 -0.02208 0.19875 0.11601 1.17443 0.81407 0.76880 0.33737 0.86150 0.79961 0.88782 0.02494 0.17254 0.04890 1.17427 0.81429 0.73660 0.70588 0.96608 0.84481 0.86762 0.20072 0.16039 0.15827 1.17437 0.81404 0.75233 0.53123 0.91801 0.90643 0.79471 0.14927 0.09620 0.24111 1.17436 0.81406 0.75033 0.54326 0.90070 0.93386 0.78621 0.06892 0.20530 0.22621 1.17418 0.81424 0.72519 0.72447 0.92919 0.93090 0.87956 0.19421 0.21757 0.17826 1.17442 0.81413 0.75609 0.52630 0.89276 0.93852 0.77083 -0.01855 0.14781 0.21084 1.17442 0.81415 0.75602 0.52725 0.90913 0.91873 0.77413 0.10624 -0.00069 0.23135 1.17441 0.81419 0.75362 0.53796 0.91383 0.90971 0.78258 0.13124 0.00995 0.22489 1.17442 0.81423 0.77281 0.45755 0.87080 0.81075 0.90808 0.10068 0.19718 0.18238 1.17439 0.81429 0.76829 0.46226 0.90949 0.83744 0.85131 0.15190 0.21207 0.12034 0.51060 0.24382 0.50918 0.24204 0.51432 0.26202 0.51441 0.22159 0.51498 0.24239 0.50709 0.25880 0.50706 0.24183 0.50613 0.23526 0.51549 0.25476 0.51584 0.25713 0.51541 0.25389 0.51511 0.24782 0.51458 0.24616 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 N 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 -0.241545 -0.040035 -0.020094 0.440069 0.063837 0.110006 -0.628942 -0.377690 -0.403217 -0.767780 -0.213154 -0.210731 -0.252365 -0.288874 -0.301769 0.245574 0.248778 0.223656 0.263999 0.242630 0.234102 0.251116 0.258614 0.229750 0.227033 0.230699 0.237073 0.239257 0.00000 -7.59400730e-01 -2.91887672e-01 -1.50761797e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9302 -0.7419 -0.3832 2.1031 -82.1846 -83.1246 -92.0614 -0.0152 -6.4165 -1.7421 3.6056 2.6656 -6.2712 -0.0152 -6.4165 -1.7421 -7.3707 21.5161 -23.9526 -22.3186 12.1024 -14.0470 -3.4476 4.2509 -12.0009 -6.1584 -2799.0953 -642.7386 -659.4230 13.9020 -38.8238 -12.2855 -125.9936 139.0399 -128.0464 -610.6827 -661.4613 -230.9703 -62.1738 34.9698 0.8342 0 -628.4667656 8.453E-9 8.317E-5 2.680701,1.9817974,-4.6624984,-0.011285,-4.7704947,-1.2951728 C01 [X(C12H13N3)] -0.7594007 -0.2918877 -0.1507618 @ 0.000265430 0.000079322 0.000187592 -0.000137728 -0.000032770 0.000007621 -0.000082676 0.000077534 0.000146817 -0.000126220 0.000110053 -0.000093847 -0.000054281 -0.000002643 -0.000170033 -0.000040291 -0.000093486 -0.000097683 -0.000120665 -0.000159012 -0.000118966 0.000044143 -0.000041660 0.000027121 -0.000117427 0.000012339 0.000018725 -0.000034078 -0.000016290 0.000234476 -0.000081982 -0.000058505 0.000024993 0.000056835 -0.000018913 0.000012186 0.000134462 -0.000018393 -0.000038638 0.000182786 0.000082259 0.000168119 -0.000010701 -0.000085611 -0.000236465 -0.000002045 0.000043123 0.000006296 0.000000445 0.000023258 0.000038411 0.000054319 0.000007418 -0.000006258 -0.000050384 0.000000793 0.000010981 0.000054043 0.000028341 0.000014703 -0.000004135 0.000049477 -0.000051348 0.000015736 -0.000001883 -0.000060018 0.000043269 0.000015042 -0.000007242 -0.000012386 -0.000035603 0.000004390 0.000022667 0.000027567 -0.000012535 0.000010097 -0.000017426 -0.000010044 -0.000018801 0.000042949 -0.000005622 0.000009571 -0.000017281 0.000006268 186.14849999999996 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000245507 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H13N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.14849999999996 0 1 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30640.inp" -scrdir="/scratch/" chk=000245507-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 000245507 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 14 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 14.0030740 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 2 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 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| 0.000237 0.000089 0.035356 0.013044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.467585e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 937.0682997808 176 412 176 53 53 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 28 28 28 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 0 186.14849999999996 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358179 0.000000 3.736848 2.828859 0.000000 1.438255 3.612004 4.399397 0.000000 1.408803 1.372130 2.432167 2.488258 0.000000 2.513814 2.452794 1.362735 3.092691 1.449787 0.000000 1.485755 2.706036 4.878922 2.498967 2.466981 3.807665 0.000000 2.486428 4.055296 4.390258 1.420650 3.000412 3.283792 3.614457 0.000000 2.476620 4.825101 5.584968 1.420416 3.711168 4.229729 3.078017 2.448585 0.000000 3.062786 3.849410 2.443293 3.077285 2.610988 1.510095 4.482832 3.250650 3.848706 0.000000 3.776333 5.466337 5.550832 2.456873 4.386420 4.489901 4.795692 1.411865 2.823075 4.107616 0.000000 3.768688 6.056567 6.539163 2.455821 4.899584 5.224673 4.401526 2.822699 1.410626 4.603068 2.441084 0.000000 4.284982 6.333887 6.532832 2.847044 5.181477 5.340862 5.123443 2.453672 2.454030 4.720355 1.414007 1.415491 0.000000 3.605390 1.362392 2.417049 4.757101 2.341770 2.750656 4.059739 4.980147 6.025613 4.253032 6.356156 7.202393 7.353296 0.000000 4.150122 2.419563 1.369787 5.073806 2.742021 2.352148 4.976528 5.103515 6.347206 3.709406 6.374377 7.407644 7.428420 1.408666 0.000000 2.129131 2.606697 4.873157 3.382594 2.671401 3.956775 1.101163 4.531169 3.911065 4.742906 5.769914 5.294708 6.096132 3.832812 4.827068 0.000000 2.151623 2.732152 5.221470 3.008567 2.865096 4.293847 1.105997 3.799973 3.746921 5.158008 4.972318 4.924461 5.451341 4.032741 5.109545 1.782730 0.000000 2.115242 3.791490 5.763346 2.601893 3.371206 4.577850 1.100843 3.850817 2.641261 4.967230 4.797443 3.890243 4.822320 5.144344 5.996135 1.801076 1.799184 0.000000 2.712323 3.588611 3.820238 2.179809 2.739486 2.962612 3.851876 1.095597 3.440958 3.301272 2.179184 3.918023 3.445717 4.314643 4.387674 4.675162 3.847482 4.349234 0.000000 2.700012 5.004519 5.958689 2.181354 3.990925 4.604793 2.933752 3.442135 1.095640 4.259741 3.918399 2.176131 3.445008 6.246129 6.661087 3.560898 3.785656 2.268036 4.347275 0.000000 2.845914 4.104070 3.281830 2.836938 2.816632 2.170417 4.129252 3.427289 3.258795 1.104427 4.228364 4.103116 4.530506 4.736224 4.423641 4.347435 4.980192 4.425494 3.770604 3.455243 0.000000 4.095926 4.543390 2.494874 4.175842 3.462438 2.131627 5.469716 4.270299 4.872487 1.101448 5.016342 5.546884 5.616077 4.671413 3.841921 5.603525 6.155859 5.982070 4.229156 5.220989 1.805799 0.000000 3.333813 4.383778 3.078528 2.886804 3.101994 2.183112 4.812469 2.647359 3.634677 1.105899 3.239529 4.093345 3.929819 4.853616 4.323363 5.290319 5.380030 5.202160 2.768904 4.290457 1.773561 1.788931 0.000000 4.654694 6.054095 5.907977 3.445156 5.059768 5.029287 5.699363 2.170915 3.918936 4.685915 1.095897 3.437372 2.180371 6.796018 6.706578 6.671038 5.752201 5.787023 2.500447 5.014271 4.999186 5.477956 3.706026 0.000000 4.644882 6.984467 7.490671 3.444549 5.837706 6.160247 5.106860 3.918542 2.170469 5.436135 3.436609 1.095871 2.180882 8.162086 8.384155 5.931709 5.685909 4.417488 5.013872 2.497239 4.800534 6.313500 4.979727 4.347262 0.000000 5.380099 7.406117 7.481305 3.942194 6.253954 6.335396 6.185555 3.446570 3.446518 5.615034 2.182985 2.184075 1.095151 8.395557 8.415824 7.167468 6.479468 5.823325 4.351127 4.349429 5.444464 6.425263 4.743141 2.517363 2.517220 0.000000 4.453070 2.095490 3.414352 5.665242 3.320177 3.844704 4.623437 5.900439 6.915746 5.344028 7.278825 8.120190 8.287792 1.095349 2.193027 4.277882 4.426954 5.720667 5.198693 7.082418 5.793328 5.731024 5.943945 7.691270 9.069272 9.331874 0.000000 5.243675 3.415991 2.104935 6.136635 3.835639 3.326725 6.039196 6.071483 7.416037 4.546509 7.287511 8.440569 8.393108 2.195508 1.094047 5.837467 6.121317 7.072626 5.285905 7.741098 5.329099 4.473943 5.135715 7.521641 9.424062 9.347611 2.567667 0.000000 C12H13N3 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 0 186.14849999999996 AuxInfo=1/0/N:10,7,13,11,12,8,9,15,14,6,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:28NN2N2C3C3C3CC3C3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;;s1;s1s2;s3s5;s1;s4;s4;s6;s8;s9;s11s12;s2;s3s14;s7;s7;s7;s8;s9;s10;s10;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2636594 0.4044925 0.3514513 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= 6786 NPrTT= 34807 LenC2= 6351 LenP2D= 21728. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.84D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 175 175 175 175 175 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -628.261473953943 -628.313742922731 -0.052268968788 -628.403001872631 -0.089258949900 -628.072085305323 0.330916567308 -628.432124055557 -0.360038750235 -628.465808145214 -0.033684089656 -628.466521619216 -0.000713474002 -628.466544551338 -0.000022932122 -628.466554769738 -0.000010218399 -628.466717031055 -0.000162261318 -628.466717166207 -0.000000135152 -628.466717260106 -0.000000093899 -628.466717373275 -0.000000113169 -628.466717395050 -0.000000021775 -628.466717395625 -0.000000000575 -628.466717395673 -0.000000000049 -628.466717395682 -0.000000000009 -628.466717396 17 6.253188873311e+02 -3.334655613876e+03 1.143801709368e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200142. IVT= 113938 IEndB= 113938 NGot= 939524096 MDV= 818096483 LenX= 818096483 LenY= 818065066 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= 15576 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124094510. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.49D-15 1.15D-09 XBig12= 5.96D+02 1.50D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.49D-15 1.15D-09 XBig12= 1.03D+02 1.59D+00. 84 vectors produced by pass 2 Test12= 7.49D-15 1.15D-09 XBig12= 4.30D-01 6.70D-02. 84 vectors produced by pass 3 Test12= 7.49D-15 1.15D-09 XBig12= 1.02D-04 8.91D-04. 56 vectors produced by pass 4 Test12= 7.49D-15 1.15D-09 XBig12= 2.28D-08 1.47D-05. 8 vectors produced by pass 5 Test12= 7.49D-15 1.15D-09 XBig12= 3.50D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 7.49D-15 1.15D-09 XBig12= 1.07D-15 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.455 -3.872 131.361 16.110 7.546 100.602 434.993 -6.298 266.308 51.107 26.165 191.868 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1520.200S Thu Feb 1 10:17:07 2018 -14.03697 -14.00501 -14.00464 -9.97991 -9.95566 -9.95209 -9.93908 -9.93154 -9.92368 -9.91540 -9.91493 -9.91362 -9.91293 -9.91116 -9.88663 -0.91133 -0.86905 -0.82255 -0.77674 -0.71588 -0.68604 -0.68287 -0.64585 -0.63292 -0.58558 -0.56147 -0.55536 -0.53508 -0.49549 -0.47040 -0.45469 -0.43124 -0.42899 -0.40905 -0.39868 -0.39467 -0.38867 -0.38032 -0.37860 -0.35903 -0.34937 -0.34558 -0.34074 -0.32507 -0.32249 -0.31228 -0.28896 -0.26279 -0.23994 -0.23439 -0.23414 -0.19593 -0.17918 -0.07333 -0.05448 -0.04616 -0.03286 0.06880 0.07658 0.08996 0.09614 0.10075 0.11257 0.12267 0.12736 0.13394 0.13733 0.13951 0.14481 0.15519 0.16210 0.16926 0.17134 0.17947 0.18274 0.19559 0.20832 0.21969 0.22245 0.23263 0.23902 0.24674 0.25730 0.26541 0.27101 0.27239 0.28403 0.29563 0.30081 0.30434 0.32152 0.33521 0.34280 0.34898 0.35262 0.35670 0.36370 0.37180 0.37502 0.38077 0.38894 0.39982 0.40415 0.41117 0.41980 0.42503 0.43125 0.44444 0.45347 0.45656 0.47005 0.47569 0.49527 0.50757 0.52185 0.53801 0.55772 0.57622 0.58206 0.60937 0.61459 0.62221 0.63391 0.65099 0.66917 0.69661 0.70338 0.71263 0.74114 0.75381 0.78317 0.80430 0.84446 0.87966 0.89966 0.90743 0.91885 0.93725 0.94645 0.96767 0.97248 0.99696 1.02589 1.05583 1.08404 1.09930 1.12188 1.13080 1.13495 1.14794 1.16537 1.18365 1.24601 1.24977 1.28621 1.31857 1.36085 1.39125 1.47996 1.51548 1.59787 22.30133 22.38523 22.40979 22.53562 22.55330 22.57769 22.61735 22.62498 22.63291 22.66703 22.67635 22.76365 31.49568 31.54270 31.59474 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 N 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 -0.241458 -0.040215 -0.020292 0.439949 0.063950 0.110138 -0.628869 -0.377446 -0.403315 -0.767738 -0.213156 -0.210782 -0.252312 -0.288796 -0.301753 0.245570 0.248765 0.223626 0.263901 0.242645 0.234079 0.251113 0.258616 0.229749 0.227050 0.230681 0.237049 0.239249 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 N N N C C C C C C C C C C C C -0.241458 -0.040215 -0.020292 0.439949 0.063950 0.110138 0.089091 -0.113545 -0.160670 -0.023929 0.016593 0.016268 -0.021630 -0.051747 -0.062504 0.00000 7.35098264e-01 3.79209701e-01 2.27875828e-02 2.30454925e+02 -3.87225129e+00 1.31361406e+02 1.61098810e+01 7.54642619e+00 1.00601797e+02 -12.4913 -0.0008 -0.0007 -0.0006 4.4545 9.2100 47.3920 65.5174 77.8216 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.2920 65.4488 77.8162 105.4580 135.4489 154.7191 186.5574 229.8400 279.3552 310.7373 326.4937 333.0968 409.5100 425.2379 476.3530 480.3883 536.4618 564.3861 581.2995 599.4087 613.9322 679.3474 701.3621 763.2082 771.1048 814.9942 841.1731 844.1161 895.2634 915.0591 934.8641 959.3736 973.5572 986.0508 990.3061 1020.0345 1038.6908 1042.7679 1061.7464 1083.5040 1108.5938 1127.2174 1157.3073 1171.8622 1185.6224 1244.6188 1253.8467 1269.3755 1315.5104 1337.4664 1377.0866 1392.6185 1401.0389 1413.7927 1440.4391 1448.8057 1452.1540 1455.5207 1463.9922 1476.3209 1492.7569 1497.7788 1520.2812 1586.3951 1609.2956 2985.7927 2989.0073 3066.8658 3082.6074 3111.7194 3124.5503 3126.4594 3130.1897 3131.1737 3145.0676 3151.3661 3162.0063 3168.0732 3.8657 3.7234 5.0011 3.4261 1.2891 2.1494 1.1582 3.1637 3.4621 4.3479 3.6588 3.1359 2.9384 5.6404 4.3478 3.7323 3.7632 5.0227 4.3336 6.7238 6.4050 5.6815 1.9194 3.1962 2.1857 4.7627 1.2819 1.2556 3.7231 1.5037 1.4505 1.9163 1.3796 5.9406 1.3084 2.7260 2.2466 1.8620 2.4336 1.5957 1.3440 1.6731 2.7988 1.0521 1.1135 2.0880 4.3657 5.1404 1.3929 2.3560 6.9284 1.5148 1.9240 2.0226 1.9148 1.4348 1.1825 1.0640 1.1861 1.4679 1.5403 5.1593 4.2799 6.3090 6.0854 1.0376 1.0383 1.0953 1.0948 1.1000 1.1013 1.0854 1.0881 1.0880 1.0922 1.0967 1.0986 1.1015 0.0051 0.0094 0.0178 0.0224 0.0139 0.0303 0.0238 0.0985 0.1592 0.2474 0.2298 0.2050 0.2903 0.6009 0.5813 0.5075 0.6381 0.9426 0.8628 1.4233 1.4224 1.5449 0.5563 1.0969 0.7657 1.8639 0.5344 0.5271 1.7582 0.7418 0.7469 1.0392 0.7704 3.4031 0.7560 1.6711 1.4281 1.1929 1.6164 1.1037 0.9732 1.2525 2.2086 0.8513 0.9222 1.9057 4.0439 4.8801 1.4202 2.4831 7.7411 1.7309 2.2252 2.3819 2.3408 1.7745 1.4691 1.3281 1.4977 1.8850 2.0222 6.8193 5.8281 9.3548 9.2856 5.4499 5.4656 6.0697 6.1296 6.2753 6.3348 6.2511 6.2817 6.2848 6.3652 6.4171 6.4718 6.5139 1.6229 1.2327 0.0908 4.1580 0.6400 3.2598 0.1369 1.6080 3.5790 5.3617 0.6910 0.4958 2.1808 5.8896 5.9291 1.6635 11.9560 9.9387 9.3001 0.4024 0.2454 4.7291 50.8925 19.9004 32.5369 1.4539 27.1538 3.6104 11.8551 4.0435 0.9193 10.3887 0.1306 0.1151 0.3520 2.9927 26.4539 2.1162 4.4142 8.7627 13.9780 47.6426 20.5938 0.4234 3.1148 14.5126 36.6010 5.6530 7.4195 24.5419 1.1939 136.3494 180.0790 11.6259 3.9475 73.1299 13.9242 19.0557 18.7313 16.1280 167.8006 1.1623 106.8909 6.9009 58.9076 17.0831 46.9523 10.7166 19.5978 10.9540 22.4605 3.1853 9.0877 1.2412 15.7457 29.8207 49.0267 17.5858 7 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 0.00 0.00 0.12 0.05 -0.02 -0.07 0.02 -0.01 -0.03 -0.01 0.01 0.05 0.01 0.00 0.04 -0.02 0.02 0.07 0.00 0.00 0.20 -0.09 -0.03 0.07 0.06 0.04 -0.06 -0.07 0.08 0.18 -0.10 -0.03 -0.02 0.04 0.04 -0.15 -0.04 0.00 -0.13 0.08 -0.05 -0.17 0.07 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