Gaussian 09 GINC-KIMIK2031 CBGUSER 000219758 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 226.17259999999987 0 1 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28719.inp" -scrdir="/scratch/" chk=000219758.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 000219758 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 14 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 3 7 9 8 11 20 10 7 14 8 14 7 8 10 12 13 19 15 21 22 16 23 17 24 25 26 27 28 18 29 18 30 31 1.3854 1.4059 1.4428 1.37 1.4901 1.0129 1.3454 1.3752 1.3579 1.3832 1.37 1.4417 1.4263 1.4362 1.4046 1.4087 1.0784 1.5218 1.1168 1.1169 1.3971 1.0946 1.3947 1.0921 1.1042 1.0974 1.0974 1.0992 1.3975 1.09 1.3994 1.0897 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 7 8 8 11 1 7 8 7 7 8 1 1 4 2 2 5 1 1 12 3 3 6 2 2 2 15 15 21 9 9 16 9 9 17 4 4 5 11 11 11 26 26 27 12 12 18 13 13 18 16 16 17 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 11 20 20 10 14 14 8 10 10 4 6 6 5 6 6 12 13 13 6 19 19 15 21 22 21 22 22 16 23 23 17 24 24 5 25 25 26 27 28 27 28 28 18 29 29 18 30 30 17 31 31 109.8623 120.3806 129.7562 121.6776 120.0414 118.2811 108.447 114.1146 118.292 116.8878 105.3961 137.716 129.9679 106.2053 123.8267 118.9118 121.6877 119.4004 120.0532 119.2462 120.7005 110.0893 122.4984 127.4122 110.1955 108.9856 109.0077 111.2189 111.2055 106.1114 119.0669 121.3545 119.5781 119.1957 120.5511 120.253 127.4782 116.7826 115.7391 112.3901 112.4149 110.3385 107.8666 106.7539 106.7569 120.7016 119.2791 120.0193 120.5421 119.5058 119.9521 119.793 120.1427 120.0643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 7 9 3 3 9 9 3 3 7 7 11 11 20 20 8 8 8 20 20 20 1 1 14 14 7 7 14 14 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 13 13 1 1 12 12 2 2 2 21 21 21 22 22 22 9 9 23 23 9 9 24 24 12 12 29 29 13 13 30 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 3 3 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 7 7 14 14 8 8 14 14 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 4 6 4 6 12 13 12 13 5 6 5 6 15 21 22 15 21 22 6 19 1 6 5 25 2 6 4 25 1 4 1 4 2 5 2 5 3 19 3 19 16 23 16 23 17 24 17 24 26 27 28 26 27 28 26 27 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 -0.0021 -179.683 -179.9309 -0.0389 -0.2889 179.6031 -172.1954 7.7327 8.1949 -171.877 0.0348 -179.9691 -179.9511 0.045 179.0008 -58.6973 56.7011 -1.0131 121.2888 -123.3127 0.0432 -179.9136 179.7389 -0.1362 0.1252 -179.9163 179.9343 -0.0619 -0.0289 -179.9878 -179.8423 0.058 0.0619 179.9622 -179.9494 0.0467 0.1879 -179.816 -0.066 179.8881 179.807 -0.2388 -179.9354 -0.1768 0.1375 179.8962 -179.9595 -0.1132 -0.0319 179.8144 -60.8905 61.0381 -179.9162 178.1343 -59.9371 59.1086 60.1036 -177.9678 -58.9221 -0.14 179.8846 -179.903 0.1216 -0.0733 179.9722 -179.92 0.1254 0.0371 -179.9655 -179.9876 0.0098 0.0713 -179.9262 -179.9744 0.0282 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7858 LenP2D= 25764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 7.96D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00453 0.00481 0.00521 0.01138 0.01397 0.01611 0.01660 0.01688 0.01742 0.01848 0.01865 0.01946 0.02010 0.02046 0.02072 0.02089 0.02105 0.02109 0.02119 0.02120 0.02121 0.02132 0.02165 0.04311 0.04828 0.05390 0.05490 0.05714 0.08978 0.12605 0.13333 0.15985 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16026 0.16081 0.21606 0.21910 0.21997 0.22007 0.23380 0.23787 0.24227 0.24423 0.24883 0.25018 0.25130 0.26154 0.29973 0.30803 0.31884 0.32130 0.32924 0.33313 0.33791 0.33973 0.34258 0.34360 0.34578 0.34811 0.34884 0.35067 0.35430 0.36800 0.38581 0.39565 0.40306 0.41319 0.41710 0.43494 0.44898 0.45449 0.45576 0.45960 0.46976 0.48049 0.49298 0.50804 0.51670 0.51750 0.53574 0.54333 RFO step: Lambda=-1.22805648D-06. 1 2 3 0.00126532 0.00000124 0.00000000 0.00000061 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D75 2.66542 2.63752 2.71338 2.58878 2.79050 1.92771 2.56110 2.59215 2.57148 2.59823 2.58647 2.70608 2.71424 2.70627 2.67916 2.67839 2.05826 2.90495 2.09031 2.08994 2.66661 2.06473 2.66362 2.06372 2.06825 2.08970 2.08991 2.08465 2.67048 2.07044 2.67319 2.07037 2.06980 1.93219 2.07549 2.27551 2.14851 2.07051 2.06415 1.84992 1.96706 2.05829 2.03019 1.83849 2.41450 2.23938 1.85978 2.18403 2.05780 2.14074 2.08465 2.10180 2.07563 2.10575 1.94440 2.06572 2.27307 1.92439 1.90510 1.90393 1.93626 1.93692 1.85568 2.07832 2.08615 2.11871 2.08313 2.08028 2.11978 2.24215 2.02518 2.01586 1.94499 1.94485 1.91891 1.89466 1.87923 1.87879 2.11013 2.07769 2.09537 2.10615 2.08141 2.09562 2.08289 2.10063 2.09967 0.00096 -3.13971 3.14008 -0.00035 -0.00256 3.14019 3.14060 -0.00096 0.00013 -3.14143 -0.00122 3.14069 -3.13761 0.00430 3.13314 -1.01891 1.00194 -0.01364 2.11750 -2.14484 -0.00121 3.14093 -3.14041 -0.00018 -0.00004 3.14108 -3.14058 0.00071 -0.00023 -3.14135 3.14112 0.00064 -0.00037 -3.14085 3.14039 -0.00089 -0.00135 3.14055 0.00101 -3.14122 -3.14045 0.00052 -3.14129 0.00017 0.00026 -3.14146 3.14141 -0.00002 -0.00015 -3.14158 -1.06344 1.05588 3.13749 3.10710 -1.05676 1.02485 1.04817 -3.11570 -1.03409 -0.00022 3.14155 3.14150 0.00009 -0.00002 -3.14139 3.14141 0.00004 0.00007 -3.14142 3.14147 -0.00002 0.00006 3.14155 3.14142 -0.00027 -0.00035 0.00001 -0.00003 0.00005 0.00011 0.00005 -0.00023 -0.00001 -0.00008 0.00015 0.00014 -0.00012 -0.00004 0.00019 0.00001 0.00001 0.00008 -0.00017 -0.00008 -0.00008 0.00018 -0.00001 0.00018 0.00000 -0.00002 0.00009 0.00009 0.00008 0.00020 0.00004 0.00018 0.00005 0.00006 0.00016 0.00005 -0.00020 -0.00005 0.00005 0.00000 0.00000 0.00004 0.00001 0.00003 -0.00004 0.00001 0.00007 -0.00012 0.00005 0.00001 0.00005 -0.00005 -0.00008 0.00001 0.00007 -0.00001 0.00015 -0.00015 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00005 -0.00005 0.00000 0.00003 -0.00002 -0.00008 0.00004 0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00006 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00005 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00044 0.00017 0.00015 0.00002 0.00012 0.00000 -0.00013 -0.00013 -0.00009 -0.00005 0.00004 0.00012 -0.00001 0.00015 0.00002 0.00001 0.00006 -0.00013 -0.00005 -0.00006 0.00019 -0.00004 0.00017 0.00000 -0.00006 0.00005 0.00005 0.00006 0.00011 0.00002 0.00011 0.00003 0.00005 -0.00007 0.00013 -0.00006 -0.00009 0.00014 -0.00004 0.00035 -0.00003 -0.00011 0.00009 0.00003 -0.00012 0.00016 -0.00008 -0.00009 -0.00008 0.00011 -0.00003 0.00010 -0.00007 -0.00003 -0.00022 0.00056 -0.00034 0.00008 -0.00014 -0.00015 0.00013 0.00014 -0.00008 0.00005 0.00012 -0.00017 0.00004 0.00005 -0.00008 0.00017 -0.00007 -0.00010 0.00009 0.00010 0.00005 -0.00005 -0.00010 -0.00010 -0.00002 0.00004 -0.00002 0.00000 0.00003 -0.00004 -0.00004 0.00003 0.00001 -0.00056 -0.00019 0.00028 0.00021 -0.00014 -0.00021 0.00150 0.00148 0.00195 0.00193 0.00010 -0.00003 0.00005 -0.00008 -0.00009 0.00003 -0.00022 -0.00005 0.00008 -0.00018 0.00069 0.00028 -0.00012 -0.00004 -0.00001 0.00018 -0.00017 -0.00004 0.00005 -0.00014 0.00011 0.00005 0.00020 0.00014 0.00013 0.00000 0.00000 -0.00014 -0.00057 -0.00009 -0.00045 0.00003 0.00001 -0.00029 0.00003 -0.00026 0.00005 -0.00008 0.00003 -0.00010 0.00005 0.00012 0.00009 0.00009 0.00015 0.00013 0.00002 0.00008 0.00006 -0.00007 -0.00009 0.00023 0.00021 -0.00007 -0.00005 0.00006 0.00008 0.00003 0.00001 0.00006 0.00003 0.00004 0.00006 0.00002 0.00004 -0.00045 -0.00013 -0.00016 0.00011 0.00034 0.00003 -0.00043 0.00010 -0.00013 0.00036 0.00024 -0.00025 -0.00017 0.00042 -0.00011 -0.00007 0.00008 -0.00056 -0.00011 -0.00010 0.00015 0.00002 0.00016 0.00000 0.00005 0.00014 0.00013 0.00015 0.00025 0.00004 0.00020 0.00007 0.00007 0.00056 0.00021 -0.00077 -0.00028 0.00031 -0.00003 -0.00029 0.00025 0.00022 0.00006 -0.00006 0.00000 0.00030 -0.00033 0.00003 0.00016 -0.00002 -0.00014 -0.00045 0.00022 0.00024 0.00013 0.00079 -0.00092 -0.00005 -0.00008 0.00000 0.00013 0.00016 -0.00017 -0.00002 0.00037 -0.00034 -0.00010 0.00027 -0.00017 -0.00043 0.00023 0.00020 0.00018 0.00015 -0.00006 -0.00004 -0.00012 -0.00012 -0.00012 0.00001 0.00011 -0.00004 0.00001 0.00004 0.00005 0.00002 -0.00007 -0.00018 -0.00108 0.00041 -0.00016 0.00145 0.00088 -0.00293 -0.00278 -0.00405 -0.00390 0.00018 -0.00015 0.00032 -0.00001 0.00088 0.00097 0.00072 0.00074 0.00083 0.00058 0.00045 -0.00006 -0.00044 0.00022 -0.00008 -0.00003 -0.00029 0.00002 -0.00004 -0.00008 0.00030 -0.00024 0.00042 -0.00013 0.00043 0.00010 0.00027 -0.00006 -0.00055 0.00004 -0.00040 0.00019 0.00007 0.00053 -0.00008 0.00038 -0.00013 -0.00005 0.00002 0.00010 -0.00014 0.00004 -0.00006 -0.00010 0.00008 -0.00002 -0.00007 0.00010 0.00001 0.00010 -0.00008 -0.00037 -0.00055 0.00004 -0.00023 -0.00005 -0.00031 -0.00005 -0.00014 0.00013 0.00004 -0.00002 0.00007 0.00025 0.00034 -0.00089 0.00004 -0.00001 0.00014 0.00046 0.00003 -0.00056 -0.00003 -0.00022 0.00031 0.00028 -0.00013 -0.00018 0.00057 -0.00009 -0.00007 0.00014 -0.00069 -0.00016 -0.00016 0.00034 -0.00002 0.00033 0.00000 -0.00001 0.00020 0.00019 0.00021 0.00036 0.00006 0.00031 0.00010 0.00013 0.00049 0.00035 -0.00083 -0.00037 0.00045 -0.00007 0.00005 0.00022 0.00011 0.00015 -0.00004 -0.00012 0.00046 -0.00040 -0.00006 0.00008 0.00009 -0.00017 -0.00035 0.00014 0.00021 -0.00010 0.00136 -0.00126 0.00004 -0.00022 -0.00015 0.00026 0.00030 -0.00026 0.00003 0.00048 -0.00051 -0.00006 0.00031 -0.00025 -0.00026 0.00016 0.00011 0.00026 0.00025 -0.00001 -0.00009 -0.00022 -0.00022 -0.00014 0.00005 0.00009 -0.00004 0.00004 0.00000 0.00001 0.00005 -0.00006 -0.00073 -0.00127 0.00068 0.00005 0.00130 0.00067 -0.00143 -0.00130 -0.00209 -0.00197 0.00028 -0.00018 0.00037 -0.00009 0.00079 0.00100 0.00049 0.00070 0.00091 0.00040 0.00114 0.00022 -0.00056 0.00019 -0.00010 0.00014 -0.00046 -0.00002 0.00002 -0.00022 0.00042 -0.00019 0.00062 0.00001 0.00056 0.00010 0.00027 -0.00019 -0.00112 -0.00006 -0.00085 0.00022 0.00008 0.00025 -0.00005 0.00012 -0.00008 -0.00013 0.00005 0.00000 -0.00008 0.00016 0.00004 -0.00001 0.00023 0.00011 -0.00005 0.00019 0.00007 0.00003 -0.00017 -0.00014 -0.00034 -0.00003 -0.00028 0.00002 -0.00024 -0.00001 -0.00013 0.00019 0.00008 0.00001 0.00013 0.00027 0.00038 2.66453 2.63756 2.71337 2.58892 2.79096 1.92774 2.56055 2.59211 2.57126 2.59854 2.58675 2.70595 2.71406 2.70684 2.67907 2.67832 2.05840 2.90426 2.09016 2.08978 2.66695 2.06471 2.66396 2.06372 2.06824 2.08990 2.09010 2.08486 2.67084 2.07050 2.67350 2.07047 2.06992 1.93268 2.07583 2.27468 2.14814 2.07096 2.06408 1.84997 1.96728 2.05840 2.03034 1.83846 2.41439 2.23984 1.85937 2.18397 2.05787 2.14083 2.08448 2.10145 2.07577 2.10596 1.94430 2.06708 2.27180 1.92443 1.90488 1.90378 1.93652 1.93722 1.85542 2.07835 2.08663 2.11820 2.08306 2.08059 2.11953 2.24189 2.02533 2.01597 1.94525 1.94509 1.91890 1.89457 1.87900 1.87857 2.10999 2.07774 2.09546 2.10611 2.08145 2.09562 2.08290 2.10068 2.09961 0.00023 -3.14098 3.14076 -0.00031 -0.00126 3.14086 3.13916 -0.00226 -0.00197 3.13979 -0.00094 3.14051 -3.13723 0.00421 3.13393 -1.01791 1.00243 -0.01294 2.11841 -2.14444 -0.00007 3.14115 -3.14097 0.00001 -0.00014 3.14122 -3.14104 0.00069 -0.00022 -3.14158 3.14154 0.00045 0.00025 -3.14084 3.14095 -0.00079 -0.00108 3.14036 -0.00012 -3.14127 -3.14130 0.00073 -3.14121 0.00042 0.00021 -3.14134 3.14133 -0.00015 -0.00010 -3.14157 -1.06352 1.05604 3.13753 3.10709 -1.05653 1.02496 1.04811 -3.11552 -1.03402 -0.00019 3.14138 3.14137 -0.00025 -0.00005 3.14151 3.14143 -0.00020 0.00005 -3.14155 -3.14152 0.00006 0.00007 -3.14151 -3.14149 0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000351 0.000066 0.004987 0.001265 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.224090e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 2 2 2 3 4 4 5 5 6 6 6 9 9 10 11 11 11 12 12 13 13 14 15 15 15 16 16 17 17 18 3 7 9 8 11 20 10 7 14 8 14 7 8 10 12 13 19 15 21 22 16 23 17 24 25 26 27 28 18 29 18 30 31 1.4105 1.3957 1.4359 1.3699 1.4767 1.0201 1.3553 1.3717 1.3608 1.3749 1.3687 1.432 1.4363 1.4321 1.4178 1.4173 1.0892 1.5372 1.1061 1.1059 1.4111 1.0926 1.4095 1.0921 1.0945 1.1058 1.1059 1.1031 1.4132 1.0956 1.4146 1.0956 1.0953 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001 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 3 3 7 8 8 11 1 7 8 7 7 8 1 1 4 2 2 5 1 1 12 3 3 6 2 2 2 15 15 21 9 9 16 9 9 17 4 4 5 11 11 11 26 26 27 12 12 18 13 13 18 16 16 17 1 1 1 2 2 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 7 9 9 11 20 20 10 14 14 8 10 10 4 6 6 5 6 6 12 13 13 6 19 19 15 21 22 21 22 22 16 23 23 17 24 24 5 25 25 26 27 28 27 28 28 18 29 29 18 30 30 17 31 31 110.7064 118.9167 130.3769 123.1007 118.6314 118.2672 105.9925 112.7043 117.9315 116.3212 105.338 138.3408 128.3069 106.5574 125.1356 117.903 122.6553 119.4417 120.4246 118.9248 120.6506 111.4057 118.3573 130.2371 110.2594 109.1542 109.087 110.9394 110.9771 106.3225 119.0792 119.5274 121.3934 119.3543 119.1911 121.4546 128.4657 116.0341 115.5002 111.4398 111.4314 109.9456 108.5558 107.6717 107.6467 120.9015 119.0427 120.0559 120.6734 119.2562 120.0704 119.3409 120.357 120.3021 -DE/DX = 0.0002|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 9 3 3 9 9 3 3 7 7 11 11 20 20 8 8 8 20 20 20 1 1 14 14 7 7 14 14 8 8 8 8 10 10 7 7 10 10 7 7 8 8 1 1 13 13 1 1 12 12 2 2 2 21 21 21 22 22 22 9 9 23 23 9 9 24 24 12 12 29 29 13 13 30 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 3 3 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 7 7 14 14 8 8 14 14 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 4 6 4 6 12 13 12 13 5 6 5 6 15 21 22 15 21 22 6 19 1 6 5 25 2 6 4 25 1 4 1 4 2 5 2 5 3 19 3 19 16 23 16 23 17 24 17 24 26 27 28 26 27 28 26 27 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 0.0553 -179.8923 179.9134 -0.0202 -0.1468 179.9196 179.9428 -0.055 0.0072 180.0093 -0.0697 179.9481 -179.7716 0.2461 179.5155 -58.3791 57.407 -0.7815 121.3239 -122.89 -0.0693 179.962 -179.9325 -0.0104 -0.0025 179.9704 -179.9422 0.0406 -0.0133 -179.9864 179.9731 0.0368 -0.021 -179.9573 179.931 -0.051 -0.0775 179.9405 0.0576 -179.9784 -179.9344 0.0296 -179.9827 0.0098 0.0151 -179.9924 179.9895 -0.0012 -0.0083 -179.999 -60.9305 60.4974 179.7651 178.024 -60.5481 58.7196 60.0555 -178.5166 -59.2489 -0.0128 179.9978 179.9948 0.0054 -0.0009 180.0118 179.9895 0.0022 0.0038 -179.9903 -180.0069 -0.001 0.0032 -180.0027 -180.0096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 226.17259999999987 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.718946 0.000000 1.385397 4.476837 0.000000 2.520244 4.224581 3.629422 0.000000 4.142707 2.371126 4.626281 2.446366 0.000000 2.277386 2.442115 2.280409 2.485421 2.425738 0.000000 1.405890 3.720072 2.284592 1.375218 2.758471 1.441739 0.000000 3.608523 1.369997 3.696710 2.855265 1.383151 1.426263 2.443919 0.000000 1.442782 6.137935 2.454124 3.212442 5.302864 3.698127 2.579254 4.968289 0.000000 2.215659 3.214622 1.345439 3.617584 3.840486 1.436185 2.289255 2.669777 3.579237 0.000000 6.078138 1.490144 5.947840 5.138041 2.821815 3.818279 4.939311 2.498310 7.460829 4.702791 0.000000 2.466619 6.770505 3.726945 3.063098 5.456851 4.426222 3.052683 5.473727 1.404576 4.675722 7.947509 0.000000 2.460117 7.096504 2.836611 4.595169 6.563069 4.682804 3.806712 6.054655 1.408738 4.161958 8.499369 2.444957 0.000000 3.659799 3.612369 4.525289 1.357874 1.370036 2.732908 2.293672 2.363558 4.538229 4.125005 4.191809 4.403564 5.898955 0.000000 7.174712 2.470284 6.799690 6.553081 4.319487 4.903697 6.182368 3.769510 8.601738 5.471783 1.521842 9.230028 9.513082 5.687129 0.000000 3.738150 8.165509 4.866279 4.383338 6.811179 5.805948 4.446502 6.869792 2.414854 5.945052 9.340905 1.397117 2.802590 5.691137 10.626341 0.000000 3.733497 8.433604 4.229691 5.551647 7.715947 6.000757 4.988340 7.335153 2.418003 5.553121 9.808495 2.806214 1.394748 6.901218 10.868979 2.419695 0.000000 4.235918 8.909113 5.074026 5.471728 7.828633 6.478028 5.252020 7.691198 2.793166 6.316597 10.189203 2.428759 2.426386 6.819698 11.377844 1.397546 1.399400 0.000000 3.244935 3.237335 2.128881 4.633434 4.471912 2.259948 3.341875 3.148209 4.539801 1.078369 4.689395 5.707742 4.927891 4.988667 5.162333 6.937746 6.317194 7.202896 0.000000 4.815961 1.012942 4.279582 4.832007 3.292311 2.647806 4.068729 2.071812 6.258718 2.938908 2.162615 7.071581 7.050718 4.430542 2.552494 8.446907 8.428128 9.051740 2.637135 0.000000 6.317653 2.133198 6.325567 5.124473 2.778307 4.146077 5.105661 2.795524 7.645142 5.154254 1.116781 7.998169 8.765847 4.072624 2.189396 9.376617 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.15924 0.83091 0.83228 0.74969 0.99415 0.92425 1.13795 0.15117 0.07467 0.40468 1.15911 0.83117 0.82078 0.72346 0.95490 0.97532 1.18720 0.10066 0.14854 0.47441 1.15996 0.83011 0.90490 0.80184 1.02544 0.92737 0.89603 0.06779 0.09810 0.29071 1.15971 0.83034 0.88163 0.75191 1.07918 0.97111 0.88978 0.15364 0.03583 0.31133 1.15971 0.83038 0.88113 0.74263 1.09764 0.94891 0.89329 0.19791 0.00519 0.32512 1.17419 0.81395 0.74357 0.46031 0.90808 0.90258 0.85536 -0.06094 -0.05405 0.26365 1.17430 0.81408 0.76350 0.29928 0.85906 0.88759 0.83245 0.05662 -0.01633 0.20236 1.17439 0.81404 0.77416 0.25765 0.89327 0.88481 0.77707 0.01417 0.00835 0.18238 1.17436 0.81406 0.76756 0.28834 0.79211 0.96046 0.83348 -0.09098 -0.16534 0.19595 1.17429 0.81412 0.75799 0.53956 0.86378 0.94603 0.81713 0.12595 0.14528 0.23780 1.17433 0.81434 0.73492 0.60722 0.76483 0.89348 0.96382 0.02910 0.08658 0.21953 1.17432 0.81406 0.75226 0.54757 0.94908 0.92564 0.76661 0.05658 0.13854 0.23017 1.17433 0.81406 0.75133 0.54240 0.92112 0.94347 0.77198 0.05684 0.19920 0.23121 1.17448 0.81419 0.78298 0.47345 0.84258 0.96098 0.74778 0.21834 0.14329 0.21050 1.17419 0.81435 0.72299 0.69414 0.90166 0.90066 0.92989 0.18489 0.19421 0.21498 1.17438 0.81410 0.75515 0.52487 0.92243 0.93987 0.75968 -0.01976 0.12003 0.24023 1.17438 0.81412 0.75567 0.51469 0.92947 0.93128 0.76133 0.03575 0.04526 0.24122 1.17438 0.81414 0.75580 0.51872 0.94410 0.91452 0.76455 0.14691 -0.02059 0.23651 0.51782 0.22261 0.49908 0.18544 0.50764 0.25614 0.50729 0.25538 0.50551 0.18279 0.51105 0.20575 0.51133 0.24670 0.51259 0.26225 0.51273 0.26295 0.51004 0.25204 0.51832 0.25073 0.51855 0.24979 0.51934 0.24847 3.2021 1.9872 -0.0334 3.7688 -76.9480 -101.4094 -109.6174 10.0633 0.2430 -1.3731 19.0436 -5.4178 -13.6258 10.0633 0.2430 -1.3731 19.1212 -2.6616 -2.3050 -10.1960 32.2157 -3.6037 2.4703 -0.6182 -0.7619 5.4953 -5999.7988 -998.2906 -135.8233 83.7801 -0.7583 21.8646 16.2187 -20.1481 28.6283 -1278.7274 -1283.8859 -212.7184 -13.9654 -5.8318 -7.0982 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 0 226.17259999999987 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728969 0.000000 1.410479 4.527721 0.000000 2.490603 4.231731 3.643221 0.000000 4.125338 2.351599 4.651061 2.458076 0.000000 2.266665 2.462337 2.303130 2.488599 2.427925 0.000000 1.395715 3.719838 2.308593 1.371705 2.748445 1.431996 0.000000 3.602227 1.369924 3.729853 2.863092 1.374926 1.436313 2.436717 0.000000 1.435861 6.140181 2.451472 3.176218 5.281183 3.682117 2.570257 4.956053 0.000000 2.208972 3.251686 1.355278 3.609092 3.839923 1.432097 2.277371 2.680938 3.562753 0.000000 6.079173 1.476667 5.987684 5.151314 2.819869 3.833395 4.936968 2.503343 7.454611 4.726859 0.000000 2.476587 6.781024 3.752270 3.030442 5.442926 4.429837 3.062123 5.473602 1.417751 4.681733 7.949683 0.000000 2.457470 7.105199 2.803400 4.572917 6.551103 4.666294 3.802804 6.047670 1.417341 4.135898 8.499619 2.463271 0.000000 3.626875 3.593935 4.534937 1.360770 1.368699 2.722366 2.274681 2.350902 4.503152 4.108152 4.188536 4.373970 5.876805 0.000000 7.184547 2.472994 6.840134 6.576521 4.330357 4.922731 6.187577 3.782620 8.604817 5.499399 1.537235 9.245104 9.518859 5.696250 0.000000 3.757732 8.190219 4.889689 4.372854 6.815551 5.821497 4.470476 6.884653 2.438421 5.957784 9.358195 1.411107 2.826173 5.683530 10.655628 0.000000 3.745965 8.457605 4.212914 5.544874 7.721223 6.001615 5.002569 7.344855 2.440141 5.543047 9.824794 2.831091 1.409528 6.896840 10.891080 2.440726 0.000000 4.261795 8.944893 5.085949 5.474518 7.845474 6.497022 5.282242 7.714934 2.826028 6.327704 10.217767 2.456915 2.454015 6.826066 11.415387 1.413155 1.414589 0.000000 3.235644 3.338499 2.103649 4.652431 4.521034 2.291801 3.349229 3.211109 4.510725 1.089183 4.776031 5.710092 4.869657 5.012167 5.247209 6.939377 6.272294 7.189516 0.000000 4.820557 1.020099 4.316774 4.832434 3.273339 2.652386 4.059993 2.063139 6.256417 2.965388 2.155901 7.081914 7.050671 4.409124 2.550734 8.470005 8.443574 9.082220 2.728340 0.000000 6.318619 2.115653 6.365610 5.142827 2.780994 4.162793 5.106645 2.801394 7.638697 5.176473 1.106147 8.018049 8.749087 4.075996 2.191355 9.408744 10.032802 10.337303 5.331734 2.875785 0.000000 6.312643 2.114648 6.363877 5.130346 2.766415 4.157934 5.098140 2.794078 7.631300 5.175992 1.105947 8.007360 8.743894 4.061020 2.191681 9.397665 10.026416 10.328249 5.334883 2.882420 1.770397 0.000000 2.698708 6.339799 4.100994 2.254536 4.711849 4.175282 2.743287 4.982190 2.175012 4.757994 7.374720 1.092609 3.447458 3.515220 8.756554 2.188901 3.923593 3.453177 5.838405 6.785401 7.370134 7.357432 0.000000 2.661787 6.931031 2.414215 5.068665 6.748169 4.600562 4.054143 6.033277 2.170559 3.756764 8.379826 3.444671 1.092076 6.279125 9.252920 3.918083 2.187669 3.451189 4.286510 6.721875 8.706794 8.704164 4.336574 0.000000 4.548275 4.438539 5.566145 2.087322 2.088309 3.816550 3.267554 3.319844 5.232045 5.199796 4.758434 4.833126 6.641792 1.094472 6.295404 6.014384 7.532411 7.274487 6.105375 5.334244 4.502967 4.486065 3.834123 7.154685 0.000000 7.260031 2.758442 6.797336 6.873973 4.769629 5.052570 6.367620 4.069304 8.682883 5.458713 2.197417 9.406625 9.514513 6.099200 1.105821 10.805904 10.898336 11.494346 5.091908 2.590570 3.116509 2.554987 8.987641 9.179678 6.765844 0.000000 7.259801 2.754955 6.792379 6.880351 4.776657 5.051404 6.370020 4.070674 8.684106 5.452452 2.197397 9.411394 9.513255 6.107543 1.105932 10.811163 10.898359 11.497366 5.080953 2.576330 2.557562 3.116784 8.994497 9.175517 6.776562 1.795630 0.000000 8.154518 3.427461 7.889831 7.325009 4.953351 5.888187 7.080330 4.645082 9.558129 6.560221 2.176464 10.113427 10.527871 6.313876 1.103148 11.523560 11.884850 12.348167 6.345160 3.635192 2.522097 2.525925 9.551166 10.304009 6.766063 1.783367 1.783172 0.000000 4.638999 8.816213 5.865026 4.761647 7.213851 6.544256 5.135888 7.471145 3.428420 6.846597 9.885046 2.166270 3.921792 5.972021 11.252488 1.095631 3.436271 2.179065 7.866342 9.192244 9.867061 9.854203 2.512272 5.013659 6.108850 11.451162 11.458441 12.061358 0.000000 4.622190 9.255049 4.840613 6.585743 8.688213 6.828028 5.945959 8.214709 3.430697 6.195622 10.660982 3.926675 2.167144 7.927538 11.647209 3.436104 1.095593 2.180481 6.796323 9.149089 10.907211 10.902094 5.019148 2.514949 8.598643 11.606318 11.604864 12.670490 4.345845 0.000000 5.357076 10.035125 6.152911 6.478453 8.882092 7.590216 6.360066 8.795650 3.921318 7.411741 11.297033 3.448418 3.445720 7.815940 12.506547 2.182007 2.182713 1.095290 8.254219 10.177457 11.399788 11.390326 4.359689 4.358508 8.192193 12.585745 12.589237 13.433536 2.515441 2.516191 0.000000 1.3824735 0.1941209 0.1705880 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7855 LenP2D= 25759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.26D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -775.646979393321 -775.670627191915 -0.023647798593 -775.848377926654 -0.177750734739 -775.848481278178 -0.000103351525 -775.904625311215 -0.056144033037 -775.908944566518 -0.004319255303 -775.909504069935 -0.000559503417 -775.909559423729 -0.000055353794 -775.909568405286 -0.000008981556 -775.909643806347 -0.000075401061 -775.909643651178 0.000000155169 -775.909644037030 -0.000000385852 -775.909644075071 -0.000000038041 -775.909644090644 -0.000000015574 -775.909644091959 -0.000000001314 -775.909644092073 -0.000000000114 -775.909644092120 -0.000000000048 -775.909644092103 0.000000000017 -775.909644092 18 7.724027889202e+02 -4.200756199041e+03 1.454502920184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.25981917e+00 7.81832258e-01 -1.31384497e-02 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 7 7 7 7 7 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 0.006588678 -0.015123699 0.000690255 0.009529864 -0.016657734 0.000120817 -0.011443940 0.022669077 -0.000981151 -0.009551897 0.001870879 0.000246605 0.004477375 0.004419611 0.000008214 -0.012849400 -0.001018396 -0.000058158 0.010678428 -0.002570817 0.000276491 -0.000568122 -0.005664041 0.000200808 0.013643324 0.006176060 -0.000480585 0.004008049 -0.019309658 0.000203011 -0.008190936 -0.006781787 0.000146557 0.008395862 -0.011132118 0.002294976 0.007348457 0.009587248 -0.000968596 0.002546281 0.002449864 -0.000146716 0.006432897 0.001017230 -0.000094214 -0.003235897 -0.007756917 0.000977563 -0.006445082 0.005996162 -0.001089369 -0.011492785 -0.002153342 -0.000128730 -0.001668321 0.009506838 -0.000152534 -0.001231447 0.005595370 -0.000068113 -0.000804379 0.003755489 -0.005304368 -0.000973080 0.004323052 0.005227286 0.002031946 0.003417354 -0.001106134 0.002867838 -0.000772076 0.000324435 -0.000926624 0.006545729 -0.000116633 -0.001591078 0.002522271 -0.005224657 -0.001517444 0.002915795 0.005141563 0.002278206 -0.002461356 0.000098315 -0.000925922 -0.003463410 0.000586878 -0.002312451 0.003090139 -0.000588542 -0.005098401 -0.000992819 -0.000035276 0.022669077 0.006205395 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.913600160649 -775.913719685681 -0.000119525032 -775.913719827100 -0.000000141420 -775.913752305357 -0.000032478257 -775.913750329471 0.000001975885 -775.913752774267 -0.000002444795 -775.913752738391 0.000000035876 -775.913752800332 -0.000000061941 -775.913752801590 -0.000000001258 -775.913752801691 -0.000000000101 -775.913752801723 -0.000000000033 -775.913752801742 -0.000000000018 -775.913752802 12 7.722237140426e+02 -4.197131096688e+03 1.452789518089e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.087810 -14.041401 -14.038692 -14.004599 -13.999174 -10.000887 -9.982326 -9.965600 -9.952867 -9.944540 -9.944090 -9.929418 -9.908490 -9.904894 -9.903809 -9.902224 -9.902067 -9.898877 -0.977697 -0.915301 -0.875275 -0.812341 -0.798710 -0.755269 -0.736451 -0.699308 -0.673592 -0.670532 -0.617151 -0.607056 -0.578903 -0.576085 -0.546733 -0.534440 -0.506795 -0.482698 -0.464044 -0.455881 -0.434792 -0.433464 -0.421863 -0.420429 -0.407432 -0.394870 -0.384452 -0.380904 -0.373174 -0.369569 -0.353577 -0.344460 -0.337906 -0.323968 -0.317420 -0.306849 -0.301794 -0.265201 -0.258579 -0.253506 -0.240286 -0.223560 -0.209060 -0.208933 -0.195832 -0.079057 -0.051626 -0.036057 -0.023609 0.004673 0.037521 0.075894 0.087622 0.093513 0.094657 0.104898 0.111478 0.111745 0.119513 0.129504 0.137528 0.142138 0.148002 0.154608 0.158708 0.163888 0.168064 0.176746 0.183633 0.188717 0.206413 0.209497 0.220431 0.228119 0.230449 0.236996 0.245298 0.249961 0.259046 0.265411 0.270928 0.272780 0.275847 0.281006 0.284322 0.288805 0.295444 0.299753 0.304967 0.323992 0.324704 0.325663 0.336769 0.346884 0.357078 0.363556 0.368908 0.379077 0.382390 0.384935 0.393961 0.398468 0.402596 0.407587 0.415015 0.427522 0.431977 0.439345 0.449841 0.464817 0.471003 0.475197 0.481565 0.500294 0.510148 0.536924 0.559460 0.561781 0.575555 0.586842 0.597392 0.611456 0.617569 0.625376 0.633387 0.645303 0.664570 0.673960 0.688600 0.700834 0.708458 0.726044 0.731827 0.760429 0.796050 0.829745 0.848194 0.867397 0.878975 0.899733 0.908458 0.941953 0.945161 0.951950 0.972178 0.992237 0.998053 1.010541 1.031838 1.051927 1.061225 1.080208 1.082036 1.091086 1.112576 1.142100 1.151988 1.172488 1.181331 1.209670 1.237090 1.270441 1.315035 1.388281 1.405379 1.417392 1.480050 1.486013 1.517087 1.556097 22.287364 22.353541 22.483438 22.517755 22.559444 22.563233 22.577655 22.600265 22.613822 22.638207 22.686912 22.721552 22.777714 31.464474 31.481208 31.498678 31.542185 31.563407 22.044830 22.045467 22.047981 22.045546 22.045733 15.956063 15.953429 15.955876 15.956271 15.959519 15.953412 15.951154 15.956868 15.955850 15.955679 15.956058 15.954423 15.954093 1.884687 1.841320 1.916713 1.973116 1.846812 1.712071 1.807924 1.593400 1.619451 1.727692 1.772855 1.592993 1.531651 1.577646 1.572502 1.559997 1.395352 1.630097 1.664411 1.386147 1.394906 1.022811 1.116400 1.444664 1.400603 1.444242 1.394391 1.437235 1.206740 1.208473 1.332563 1.190443 1.165645 1.071116 1.423319 1.245118 1.377250 1.325137 1.988156 1.507430 1.991119 1.141098 1.868006 1.580522 1.579382 1.758230 1.771036 1.401050 1.688773 1.915628 1.299329 1.121423 2.391796 2.067520 1.386158 1.379835 1.261289 1.831500 1.336921 1.509962 1.211439 1.399174 1.367890 1.060623 1.625256 1.580546 1.552355 1.323668 1.813097 1.259913 1.579306 1.557958 1.293423 1.335930 1.158244 1.555220 1.397806 1.773194 1.385353 1.632653 1.206601 1.611031 1.635475 1.706359 1.560410 1.227088 1.315413 1.938204 1.848165 1.375963 1.315379 1.767553 1.342194 1.862049 1.861257 1.947601 1.384216 1.794729 1.400264 1.783170 1.542103 2.250192 2.506956 1.784387 2.025681 2.300109 1.495636 2.486781 2.140562 3.139883 2.407224 1.531450 2.023351 1.599447 2.558654 3.206997 2.341792 2.025558 3.266337 2.090522 2.115928 2.466675 2.058796 3.091401 2.338466 2.312683 2.254220 2.025071 2.137098 2.414986 2.074992 2.726964 2.561666 2.264819 2.452575 2.682122 2.487688 2.818832 2.800882 2.751340 2.854169 2.821156 2.838038 2.945150 2.840477 2.808100 2.825763 2.765165 2.771708 2.510253 2.682499 2.937147 2.582759 2.945717 2.695625 2.642154 2.804806 2.929927 2.807829 2.720673 2.698185 2.808780 2.796157 3.570922 3.060245 3.755140 4.046034 3.471812 3.685958 3.886525 57.409698 57.410890 57.397101 57.407970 57.407500 57.406298 57.404993 57.402149 57.381546 57.392827 57.396554 57.392834 57.382023 80.086742 80.071365 80.052651 80.072915 80.069203 7.722237140426D+02 PT1377.900S 2017-11-27T18:55:31.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 N N N N N 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 -0.258992 -0.375554 -0.002259 -0.064469 -0.081915 -0.006700 0.127073 0.219704 0.430002 -0.421921 -0.288161 -0.354819 -0.405923 -0.368562 -0.731975 -0.230986 -0.203171 -0.249039 0.259571 0.315485 0.236222 0.237329 0.311701 0.283197 0.241973 0.225152 0.224327 0.237912 0.230945 0.231661 0.232192 0.00000 -10.00089 -9.98233 -9.96560 -9.95287 -9.94454 -9.94409 -9.92942 -9.90849 -9.90489 -9.90381 -9.90222 -9.90207 -9.89888 -0.97770 -0.91530 -0.87527 -0.81234 -0.79871 -0.75527 -0.73645 -0.69931 -0.67359 -0.67053 -0.61715 -0.60706 -0.57890 -0.57609 -0.54673 -0.53444 -0.50680 -0.48270 -0.46404 -0.45588 -0.43479 -0.43346 -0.42186 -0.42043 -0.40743 -0.39487 -0.38445 -0.38090 -0.37317 -0.36957 -0.35358 -0.34446 -0.33791 -0.32397 -0.31742 -0.30685 -0.30179 -0.26520 -0.25858 -0.25351 -0.24029 -0.22356 -0.20906 -0.20893 -0.19583 -0.07906 -0.05163 -0.03606 -0.02361 0.00467 0.03752 0.07589 0.08762 0.09351 0.09466 0.10490 0.11148 0.11175 0.11951 0.12950 0.13753 0.14214 0.14800 0.15461 0.15871 0.16389 0.16806 0.17675 0.18363 0.18872 0.20641 0.20950 0.22043 0.22812 0.23045 0.23700 0.24530 0.24996 0.25905 0.26541 0.27093 0.27278 0.27585 0.28101 0.28432 0.28880 0.29544 0.29975 0.30497 0.32399 0.32470 0.32566 0.33677 0.34688 0.35708 0.36356 0.36891 0.37908 0.38239 0.38494 0.39396 0.39847 0.40260 0.40759 0.41501 0.42752 0.43198 0.43935 0.44984 0.46482 0.47100 0.47520 0.48157 0.50029 0.51015 0.53692 0.55946 0.56178 0.57555 0.58684 0.59739 0.61146 0.61757 0.62538 0.63339 0.64530 0.66457 0.67396 0.68860 0.70083 0.70846 0.72604 0.73183 0.76043 0.79605 0.82974 0.84819 0.86740 0.87897 0.89973 0.90846 0.94195 0.94516 0.95195 0.97218 0.99224 0.99805 1.01054 1.03184 1.05193 1.06122 1.08021 1.08204 1.09109 1.11258 1.14210 1.15199 1.17249 1.18133 1.20967 1.23709 1.27044 1.31503 1.38828 1.40538 1.41739 1.48005 1.48601 1.51709 1.55610 22.28736 22.35354 22.48344 22.51776 22.55944 22.56323 22.57765 22.60026 22.61382 22.63821 22.68691 22.72155 22.77771 31.46447 31.48121 31.49868 31.54219 31.56341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.08781 -14.04140 -14.03869 -14.00460 -13.99917 -10.00089 -9.98233 -9.96560 -9.95287 -9.94454 -9.94409 -9.92942 -9.90849 -9.90489 -9.90381 -9.90222 -9.90207 -9.89888 -0.97770 -0.91530 -0.87527 -0.81234 -0.79871 -0.75527 -0.73645 -0.69931 -0.67359 -0.67053 -0.61715 -0.60706 -0.57890 -0.57609 -0.54673 -0.53444 -0.50680 -0.48270 -0.46404 -0.45588 -0.43479 -0.43346 -0.42186 -0.42043 -0.40743 -0.39487 -0.38445 -0.38090 -0.37317 -0.36957 -0.35358 -0.34446 -0.33791 -0.32397 -0.31742 -0.30685 -0.30179 -0.26520 -0.25858 -0.25351 -0.24029 -0.22356 -0.20906 -0.20893 -0.19583 -0.07906 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0.21823 0.15043 0.20969 1.17422 0.81436 0.72214 0.70190 0.89707 0.89428 0.92474 0.18573 0.19355 0.21289 1.17441 0.81412 0.75476 0.53677 0.91502 0.93743 0.75214 -0.01612 0.11226 0.24748 1.17441 0.81414 0.75509 0.52786 0.92270 0.92816 0.75357 0.03946 0.04021 0.24833 1.17441 0.81417 0.75518 0.53140 0.93751 0.90901 0.75860 0.14202 -0.02215 0.24724 0.51329 0.22787 0.49639 0.18639 0.51170 0.24829 0.51161 0.24761 0.50578 0.17775 0.51070 0.20448 0.51594 0.23803 0.50943 0.26878 0.50946 0.26976 0.50859 0.25509 0.51580 0.25807 0.51596 0.25713 0.51589 0.25625 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 N N N N N 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 -0.263582 -0.369479 -0.008923 -0.070225 -0.078662 0.008807 0.142990 0.213611 0.411191 -0.420981 -0.300788 -0.352521 -0.400807 -0.374119 -0.720881 -0.228265 -0.203926 -0.247411 0.258841 0.317223 0.240009 0.240776 0.316477 0.284818 0.246024 0.221796 0.220780 0.236318 0.226137 0.226911 0.227859 0.00000 1.39704320e+00 7.71048560e-01 -4.11427330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5509 1.9598 -0.1046 4.0572 -77.5961 -101.2285 -110.0339 9.7787 -0.3664 -0.4729 18.6901 -4.9423 -13.7477 9.7787 -0.3664 -0.4729 23.8228 -1.8823 -2.0372 -10.8036 30.4762 -2.4944 4.5792 -0.6893 -0.7418 1.3317 -6028.9139 -999.5002 -133.5696 71.2239 -18.8363 20.1357 23.8641 -24.9183 33.6719 -1285.8032 -1293.9051 -214.5015 0.8234 -9.6631 -7.2468 0 -775.9137528 3.437E-9 1.293E-4 13.8955957,-3.6745097,-10.221086,7.2702527,-0.2724413,-0.3515852 C01 [X(C13H13N5)] 1.3970432 0.7710486 -0.0411427 @ 0.000223375 0.000548625 -0.000016937 -0.000086119 0.000052952 0.000015023 0.000088636 -0.000399195 -0.000116398 0.000119564 0.000041666 -0.000023574 0.000071994 -0.000037851 0.000007599 0.000025083 -0.000250903 -0.000041969 -0.000024640 -0.000138089 0.000076584 -0.000022640 0.000153415 -0.000067593 -0.000047445 -0.000051505 0.000036933 -0.000527569 0.000231970 0.000106677 0.000288252 -0.000021807 -0.000005511 0.000278644 0.000058237 -0.000015077 0.000220908 0.000040446 0.000005940 -0.000194155 -0.000162732 0.000033327 -0.000237662 -0.000171247 0.000020980 -0.000039232 -0.000187973 0.000017212 -0.000095263 0.000104513 -0.000023622 -0.000120044 -0.000005625 0.000008591 0.000163231 -0.000003188 0.000014145 0.000027082 0.000053136 -0.000001475 -0.000028410 0.000020518 -0.000077567 -0.000025312 0.000035130 0.000071014 -0.000042591 -0.000024916 -0.000002666 -0.000020763 0.000009238 0.000002915 0.000004253 0.000023904 -0.000017880 0.000014094 0.000054997 -0.000075263 0.000012235 0.000060178 0.000067669 0.000071124 -0.000030933 0.000001607 -0.000002188 -0.000039200 -0.000004495 -0.000032332 0.000041060 0.000009492 -0.000062111 -0.000004823 -0.000005679 226.17259999999987 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000219758 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 226.17259999999987 0 1 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11250.inp" -scrdir="/scratch/" chk=000219758-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 000219758 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 14 14 14 14 14 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 14.0030740 14.0030740 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 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 2 2 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 (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| 0.000570 0.000135 0.033259 0.008238 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.192641e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1196.2041084105 206 484 206 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.17259999999987 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.728969 0.000000 1.410479 4.527721 0.000000 2.490603 4.231731 3.643221 0.000000 4.125338 2.351599 4.651061 2.458075 0.000000 2.266666 2.462336 2.303131 2.488599 2.427924 0.000000 1.395715 3.719838 2.308593 1.371705 2.748444 1.431997 0.000000 3.602227 1.369924 3.729852 2.863092 1.374926 1.436313 2.436717 0.000000 1.435861 6.140181 2.451472 3.176219 5.281183 3.682118 2.570257 4.956053 0.000000 2.208972 3.251686 1.355277 3.609092 3.839922 1.432098 2.277372 2.680937 3.562752 0.000000 6.079173 1.476667 5.987684 5.151313 2.819868 3.833394 4.936968 2.503343 7.454610 4.726859 0.000000 2.476587 6.781023 3.752270 3.030442 5.442925 4.429837 3.062122 5.473602 1.417752 4.681733 7.949682 0.000000 2.457470 7.105199 2.803400 4.572918 6.551103 4.666295 3.802804 6.047670 1.417341 4.135898 8.499619 2.463272 0.000000 3.626875 3.593935 4.534937 1.360770 1.368700 2.722365 2.274681 2.350903 4.503152 4.108152 4.188536 4.373969 5.876805 0.000000 7.184548 2.472995 6.840134 6.576522 4.330358 4.922731 6.187577 3.782620 8.604817 5.499399 1.537236 9.245104 9.518860 5.696251 0.000000 3.757732 8.190218 4.889689 4.372854 6.815550 5.821497 4.470475 6.884653 2.438421 5.957784 9.358194 1.411107 2.826173 5.683530 10.655628 0.000000 3.745964 8.457604 4.212914 5.544875 7.721222 6.001615 5.002569 7.344854 2.440141 5.543046 9.824794 2.831092 1.409528 6.896840 10.891080 2.440726 0.000000 4.261795 8.944893 5.085949 5.474519 7.845474 6.497023 5.282242 7.714934 2.826028 6.327704 10.217767 2.456916 2.454015 6.826066 11.415387 1.413156 1.414589 0.000000 3.235644 3.338499 2.103650 4.652431 4.521034 2.291802 3.349230 3.211109 4.510726 1.089183 4.776031 5.710093 4.869658 5.012168 5.247209 6.939378 6.272295 7.189517 0.000000 4.820558 1.020099 4.316774 4.832434 3.273339 2.652385 4.059993 2.063139 6.256417 2.965388 2.155900 7.081914 7.050671 4.409125 2.550734 8.470005 8.443574 9.082220 2.728340 0.000000 6.318620 2.115653 6.365610 5.142827 2.780995 4.162793 5.106645 2.801395 7.638697 5.176474 1.106147 8.018049 8.749088 4.075996 2.191355 9.408744 10.032802 10.337303 5.331734 2.875785 0.000000 6.312643 2.114648 6.363877 5.130346 2.766416 4.157934 5.098140 2.794078 7.631300 5.175992 1.105947 8.007359 8.743895 4.061020 2.191682 9.397664 10.026416 10.328250 5.334883 2.882420 1.770396 0.000000 2.698709 6.339800 4.100995 2.254537 4.711849 4.175283 2.743287 4.982191 2.175013 4.757994 7.374721 1.092608 3.447459 3.515220 8.756555 2.188900 3.923593 3.453177 5.838406 6.785401 7.370135 7.357433 0.000000 2.661787 6.931031 2.414215 5.068665 6.748169 4.600562 4.054144 6.033277 2.170560 3.756764 8.379826 3.444672 1.092076 6.279125 9.252920 3.918083 2.187669 3.451189 4.286511 6.721875 8.706795 8.704164 4.336574 0.000000 4.548276 4.438538 5.566145 2.087322 2.088309 3.816550 3.267554 3.319844 5.232046 5.199796 4.758433 4.833126 6.641792 1.094472 6.295405 6.014383 7.532411 7.274488 6.105375 5.334244 4.502967 4.486065 3.834124 7.154686 0.000000 7.260031 2.758442 6.797335 6.873973 4.769629 5.052570 6.367621 4.069304 8.682883 5.458713 2.197418 9.406625 9.514513 6.099201 1.105821 10.805904 10.898336 11.494346 5.091908 2.590570 3.116509 2.554988 8.987642 9.179678 6.765844 0.000000 7.259801 2.754955 6.792379 6.880351 4.776657 5.051404 6.370020 4.070674 8.684105 5.452452 2.197398 9.411393 9.513255 6.107544 1.105932 10.811162 10.898359 11.497366 5.080952 2.576330 2.557561 3.116784 8.994497 9.175516 6.776562 1.795630 0.000000 8.154518 3.427461 7.889830 7.325009 4.953351 5.888186 7.080330 4.645082 9.558128 6.560221 2.176464 10.113427 10.527871 6.313876 1.103147 11.523559 11.884850 12.348167 6.345160 3.635192 2.522096 2.525925 9.551166 10.304009 6.766063 1.783367 1.783172 0.000000 4.638998 8.816212 5.865026 4.761647 7.213850 6.544255 5.135887 7.471144 3.428420 6.846597 9.885045 2.166270 3.921791 5.972020 11.252488 1.095630 3.436270 2.179065 7.866342 9.192243 9.867061 9.854202 2.512271 5.013659 6.108850 11.451161 11.458440 12.061357 0.000000 4.622190 9.255049 4.840613 6.585743 8.688213 6.828029 5.945959 8.214709 3.430697 6.195622 10.660982 3.926675 2.167144 7.927538 11.647210 3.436104 1.095593 2.180480 6.796324 9.149090 10.907212 10.902094 5.019148 2.514949 8.598643 11.606319 11.604864 12.670490 4.345845 0.000000 5.357076 10.035125 6.152911 6.478453 8.882092 7.590217 6.360066 8.795650 3.921319 7.411741 11.297033 3.448418 3.445720 7.815940 12.506548 2.182008 2.182713 1.095290 8.254219 10.177457 11.399789 11.390327 4.359689 4.358508 8.192193 12.585745 12.589237 13.433536 2.515442 2.516190 0.000000 C13H13N5 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 0 226.17259999999987 AuxInfo=1/0/N:15,11,18,16,17,12,13,10,14,9,6,8,7,2,5,4,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2,16.2,17.2/rA:31NNN2N2N2C3C3C3C3C3CC3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;s1;;;;s1s4s6;s2s5s6;s1;s3s6;s2;s9;s9;s4s5;s11;s12;s13;s16s17;s10;s2;s11;s11;s12;s13;s14;s15;s15;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3824734 0.1941209 0.1705880 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 46777 LenC2= 7855 LenP2D= 25759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 8.26D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -775.661909763059 -775.686229653828 -0.024319890769 -775.854892916751 -0.168663262923 -775.851088696075 0.003804220676 -775.908751744197 -0.057663048123 -775.913055088243 -0.004303344045 -775.913639085360 -0.000583997118 -775.913691301104 -0.000052215744 -775.913698866349 -0.000007565245 -775.913757162586 -0.000058296237 -775.913756857072 0.000000305514 -775.913757410023 -0.000000552951 -775.913757439329 -0.000000029306 -775.913757453634 -0.000000014306 -775.913757454954 -0.000000001320 -775.913757455099 -0.000000000144 -775.913757455131 -0.000000000032 -775.913757455124 0.000000000007 -775.913757455 18 7.722236554908e+02 -4.197130938773e+03 1.452789417417e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747272. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.38D-15 1.04D-09 XBig12= 7.38D+02 1.91D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.38D-15 1.04D-09 XBig12= 2.62D+02 2.91D+00. 93 vectors produced by pass 2 Test12= 9.38D-15 1.04D-09 XBig12= 1.12D+00 1.27D-01. 93 vectors produced by pass 3 Test12= 9.38D-15 1.04D-09 XBig12= 6.69D-04 2.14D-03. 71 vectors produced by pass 4 Test12= 9.38D-15 1.04D-09 XBig12= 2.03D-07 4.66D-05. 16 vectors produced by pass 5 Test12= 9.38D-15 1.04D-09 XBig12= 2.11D-11 5.77D-07. 2 vectors produced by pass 6 Test12= 9.38D-15 1.04D-09 XBig12= 2.73D-15 4.36D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.570 -0.544 178.135 -0.098 0.054 76.745 538.597 2.897 398.690 -0.211 0.212 118.930 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1865S 2017-11-27T19:03:34.000+01:00 -14.08781 -14.04141 -14.03869 -14.00460 -13.99917 -10.00089 -9.98233 -9.96560 -9.95287 -9.94454 -9.94409 -9.92942 -9.90849 -9.90490 -9.90381 -9.90223 -9.90207 -9.89888 -0.97770 -0.91530 -0.87528 -0.81234 -0.79871 -0.75527 -0.73645 -0.69931 -0.67359 -0.67053 -0.61715 -0.60706 -0.57890 -0.57609 -0.54673 -0.53444 -0.50680 -0.48270 -0.46404 -0.45588 -0.43479 -0.43347 -0.42186 -0.42043 -0.40743 -0.39487 -0.38445 -0.38091 -0.37317 -0.36957 -0.35358 -0.34446 -0.33791 -0.32397 -0.31742 -0.30685 -0.30180 -0.26520 -0.25858 -0.25351 -0.24029 -0.22356 -0.20906 -0.20894 -0.19583 -0.07906 -0.05163 -0.03606 -0.02361 0.00467 0.03752 0.07589 0.08762 0.09352 0.09466 0.10490 0.11147 0.11174 0.11951 0.12950 0.13753 0.14214 0.14800 0.15461 0.15871 0.16389 0.16806 0.17674 0.18364 0.18872 0.20641 0.20950 0.22043 0.22811 0.23047 0.23700 0.24530 0.24996 0.25904 0.26541 0.27091 0.27278 0.27585 0.28100 0.28432 0.28878 0.29546 0.29975 0.30496 0.32399 0.32470 0.32566 0.33678 0.34689 0.35709 0.36355 0.36889 0.37908 0.38238 0.38493 0.39397 0.39847 0.40259 0.40758 0.41501 0.42753 0.43197 0.43934 0.44984 0.46482 0.47102 0.47518 0.48157 0.50031 0.51014 0.53692 0.55946 0.56178 0.57555 0.58685 0.59738 0.61146 0.61755 0.62537 0.63339 0.64531 0.66457 0.67396 0.68859 0.70083 0.70843 0.72604 0.73182 0.76042 0.79605 0.82975 0.84819 0.86739 0.87898 0.89973 0.90846 0.94194 0.94514 0.95195 0.97217 0.99224 0.99804 1.01054 1.03184 1.05193 1.06123 1.08021 1.08203 1.09108 1.11257 1.14209 1.15198 1.17247 1.18132 1.20967 1.23709 1.27044 1.31503 1.38829 1.40537 1.41741 1.48006 1.48601 1.51708 1.55609 22.28736 22.35354 22.48344 22.51775 22.55944 22.56323 22.57765 22.60026 22.61382 22.63821 22.68691 22.72155 22.77771 31.46447 31.48120 31.49868 31.54219 31.56341 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 N N N N N 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 -0.263591 -0.369458 -0.008914 -0.070303 -0.078712 0.008797 0.143068 0.213635 0.411187 -0.420959 -0.300832 -0.352484 -0.400821 -0.374118 -0.720848 -0.228287 -0.203915 -0.247415 0.258829 0.317230 0.240011 0.240785 0.316469 0.284821 0.246029 0.221795 0.220774 0.236314 0.226146 0.226904 0.227862 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 N N N N N C C C C C C C C C C C C C -0.263591 -0.052228 -0.008914 -0.070303 -0.078712 0.008797 0.143068 0.213635 0.411187 -0.162129 0.179964 -0.036015 -0.116000 -0.128089 -0.041965 -0.002140 0.022988 -0.019553 0.00000 1.40285487e+00 -7.61528505e-01 -3.08868066e-05 3.06569932e+02 -5.43549248e-01 1.78134539e+02 -9.76751207e-02 5.39154898e-02 7.67445839e+01 -4.3246 -0.0007 0.0003 0.0008 1.7383 5.0727 24.2650 41.7208 47.1491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1785 41.7168 47.1367 85.2194 105.8979 150.0857 151.3416 203.5138 244.1731 263.1616 286.5548 299.9618 318.3110 336.3233 404.9900 411.0966 447.5340 505.0703 513.3256 558.4929 595.4045 614.9787 634.8691 640.2908 674.4811 702.5767 703.0429 746.0570 771.6056 785.0091 793.4559 828.2056 860.9332 864.1847 897.7327 937.7376 941.4881 959.8928 987.5208 992.4846 1007.0388 1019.4037 1034.0558 1044.6901 1061.5587 1094.7890 1136.7983 1143.1814 1167.0084 1171.6727 1190.4746 1223.2688 1255.3980 1258.9315 1308.7245 1325.6383 1332.8850 1338.0068 1361.0471 1382.7250 1395.7195 1398.8391 1402.1278 1433.5496 1451.8943 1477.9101 1479.2126 1484.4928 1492.0945 1496.7159 1527.8730 1596.7519 1599.3609 1614.2659 2984.4247 2998.2729 3039.7908 3079.8958 3096.3703 3129.7460 3141.6570 3158.2338 3160.4232 3172.3602 3187.8337 3209.0769 3572.4893 2.5343 3.6303 3.8719 4.1490 3.0611 3.4282 4.7379 5.6071 1.4871 5.1553 3.9559 4.7713 4.9277 3.6310 5.7937 2.9780 1.1503 3.3566 6.2315 3.8075 7.9093 6.5983 6.0305 7.9639 10.5370 2.0949 6.9279 7.3171 1.6496 3.1785 1.1247 1.7378 1.2468 4.0957 3.1184 1.4452 1.4044 5.0271 6.2180 1.3427 1.3003 3.3776 3.6279 2.4507 2.6393 1.6269 4.1540 1.5256 2.7466 1.0541 1.1413 2.0966 3.8449 1.1007 5.6652 1.6154 2.0277 1.7726 2.4084 4.9510 4.9338 1.4028 2.1715 2.0420 2.3522 1.1651 1.0401 2.4501 2.2728 1.2339 6.7753 6.8486 6.6766 5.9601 1.0373 1.0593 1.1035 1.1015 1.0980 1.0853 1.0907 1.0920 1.0960 1.0976 1.0953 1.0971 1.0777 0.0009 0.0037 0.0051 0.0178 0.0202 0.0455 0.0639 0.1368 0.0522 0.2104 0.1914 0.2529 0.2942 0.2420 0.5599 0.2965 0.1357 0.5045 0.9674 0.6997 1.6520 1.4703 1.4321 1.9237 2.8243 0.6093 2.0175 2.3996 0.5787 1.1540 0.4172 0.7023 0.5445 1.8022 1.4807 0.7487 0.7334 2.7290 3.5727 0.7793 0.7770 2.0680 2.2856 1.5759 1.7524 1.1489 3.1629 1.1747 2.2039 0.8526 0.9530 1.8485 3.5702 1.0278 5.7169 1.6726 2.1225 1.8697 2.6286 5.5771 5.6628 1.6172 2.5153 2.4724 2.9214 1.4994 1.3409 3.1812 2.9812 1.6286 9.3186 10.2880 10.0623 9.1507 5.4435 5.6108 6.0076 6.1562 6.2026 6.2634 6.3425 6.4172 6.4501 6.5084 6.5582 6.6570 8.1037 0.0162 1.2930 2.1642 1.3794 0.0705 0.0353 0.8246 3.1787 0.0299 0.3599 3.9250 2.4231 2.2920 1.5312 6.9212 0.0083 91.4403 3.1024 1.2942 3.7120 0.6341 0.7384 3.6554 24.8812 9.6760 37.7559 15.3425 1.3804 60.4126 41.5986 0.7158 12.5211 0.0004 12.8071 21.9967 13.0896 7.6018 45.0248 1.6923 0.3003 2.6946 3.3919 18.1138 3.5933 0.1243 17.6356 29.2556 2.2678 20.8206 0.0039 5.1150 25.9582 9.1377 0.0479 94.8980 9.3427 38.8315 167.8476 41.5704 7.1010 68.4185 67.3512 12.0904 0.5270 14.6114 58.9990 14.0366 92.5638 151.1755 17.0655 106.1408 49.5237 700.1867 0.0912 31.2023 26.7483 5.3001 53.0113 30.7900 0.0013 25.9533 18.2139 17.9183 33.8518 4.7251 2.4792 60.2057 7 7 7 7 7 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 0.00 0.00 0.03 0.00 0.00 0.07 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.29 0.00 0.00 -0.08 0.00 0.00 -0.04 0.00 0.00 -0.08 0.00 0.00 0.11 0.00 0.00 0.13 -0.12 0.20 0.22 0.11 -0.19 0.23 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.10 -0.23 -0.45 -0.09 0.23 -0.46 0.00 0.01 -0.25 0.00 0.00 -0.11 0.00 0.00 -0.03 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 -0.05 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.00 0.13 0.00 0.00 -0.21 0.00 0.00 0.14 0.00 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 -0.14 0.00 0.00 0.16 0.00 0.00 -0.07 0.00 -0.17 -0.34 0.01 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