Gaussian 09 GINC-KIMIK2031 CBGUSER 000022850 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1618999999999 0 1 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3445.inp" -scrdir="/scratch/" chk=000022850.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022850 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 14 14 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 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 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 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 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 3 6 7 25 26 12 8 27 28 13 29 30 7 10 9 9 11 18 11 19 20 14 15 16 17 16 21 17 22 23 24 1.2535 1.4054 1.4127 1.0113 1.0112 1.3985 1.4104 1.0113 1.0113 1.4106 1.0113 1.0113 1.3927 1.3927 1.3949 1.395 1.3948 1.088 1.3948 1.0869 1.087 1.3946 1.3949 1.3949 1.395 1.3949 1.0869 1.3949 1.087 1.087 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 7 7 25 1 8 8 27 13 13 29 1 1 7 2 2 6 4 4 9 7 7 8 6 6 11 8 8 10 3 3 14 5 5 16 12 12 16 12 12 17 13 13 14 13 13 15 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 25 26 26 12 27 28 28 29 30 30 7 10 10 6 9 9 9 11 11 8 18 18 11 19 19 10 20 20 14 15 15 16 17 17 16 21 21 17 22 22 14 23 23 15 24 24 109.9855 119.7466 120.1651 120.0877 110.0006 120.0459 120.0311 119.9225 120.029 120.0313 119.9396 120.8027 118.8759 120.3213 120.9519 119.2121 119.836 119.9926 120.0045 120.0029 119.9972 120.059 119.9439 119.8385 120.7083 119.4531 120.0041 120.6962 119.2997 120.0334 119.9572 120.0094 120.0102 119.9913 119.9985 120.0004 120.55 119.4496 119.9981 120.5447 119.4572 119.9992 120.6971 119.3037 119.9943 120.6982 119.3075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 25 25 26 26 1 1 27 27 28 28 29 29 30 30 1 1 10 10 1 1 7 7 2 2 6 6 4 4 11 11 4 4 9 9 6 6 19 19 3 3 15 15 3 3 14 14 5 5 17 17 5 5 16 16 12 12 21 21 12 12 22 22 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 3 6 6 7 7 7 7 12 12 8 8 8 8 13 13 13 13 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 12 7 10 6 9 6 9 14 15 9 11 9 11 16 17 16 17 2 9 2 9 11 19 11 19 8 18 8 18 7 18 7 18 10 20 10 20 8 20 8 20 16 21 16 21 17 22 17 22 14 23 14 23 15 24 15 24 13 23 13 23 13 24 13 24 179.9908 90.1576 -90.0013 -0.1801 179.844 -179.892 0.1321 90.006 -90.0159 -0.1362 179.914 -179.9061 0.1441 0.0436 -179.9523 179.9616 -0.0343 -0.1243 179.8515 -179.963 0.0127 -179.8598 0.0601 -0.0179 179.9019 179.9754 -0.0129 -0.0008 -179.9891 -179.9556 0.0326 -0.0058 179.9825 179.9504 -0.0146 0.0006 -179.9644 0.0112 179.9767 -179.9097 0.0558 179.9908 0.032 0.0127 -179.9461 -179.9857 -0.035 -0.0076 179.9431 -179.9859 -0.0063 0.0101 179.9896 179.991 0.0091 -0.005 -179.9868 -0.014 -179.9938 179.9453 -0.0345 0.0037 179.9859 -179.9475 0.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 153 180 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7131 LenP2D= 23462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.42D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00366 0.01328 0.01502 0.01534 0.01549 0.01554 0.01557 0.01794 0.01978 0.01983 0.02015 0.02115 0.02121 0.02150 0.02154 0.02156 0.02156 0.02158 0.02161 0.02165 0.02168 0.02187 0.02209 0.02307 0.02583 0.02794 0.06860 0.14188 0.15306 0.15811 0.15958 0.15999 0.16000 0.16001 0.16002 0.16002 0.16003 0.16019 0.16047 0.16070 0.21616 0.22422 0.22534 0.23025 0.23588 0.23833 0.24532 0.24917 0.24986 0.25063 0.25742 0.29533 0.33547 0.35049 0.35135 0.35160 0.35167 0.35172 0.35215 0.35582 0.40240 0.42141 0.42355 0.42548 0.42885 0.43729 0.43894 0.45361 0.45571 0.45755 0.45758 0.45761 0.45768 0.45848 0.45923 0.46443 0.46508 0.46579 0.46742 0.46860 0.49792 0.50078 0.58077 0.88433 RFO step: Lambda=-9.81590121D-08. 1 2 0.00101283 0.00000049 0.00000023 0.00000011 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 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 D61 D62 D63 D64 D65 2.49523 2.66001 2.61337 1.92834 1.91743 2.68624 2.63435 1.91954 1.91935 2.63620 1.91950 1.91941 2.73345 2.69096 2.68028 2.67869 2.71310 2.07405 2.63948 2.06867 2.07219 2.68996 2.69789 2.69537 2.70258 2.65269 2.07001 2.64792 2.06820 2.07300 2.07466 2.02197 2.03341 2.13124 2.11853 2.01046 2.11393 2.10372 2.06553 2.10912 2.10950 2.06457 2.01361 2.19680 2.07278 2.06403 2.13112 2.08803 2.10510 2.08694 2.09115 2.10352 2.08753 2.09214 2.12135 2.04681 2.11503 2.08955 2.08646 2.10718 2.01812 2.20127 2.06380 2.10924 2.10391 2.07004 2.11806 2.05517 2.10995 2.10784 2.06956 2.10579 2.09886 2.08858 2.09575 2.10777 2.08071 2.09470 3.14124 3.14041 -0.00232 0.00110 -3.14022 3.14113 -0.00020 -3.13967 0.00180 -0.00053 -3.14156 3.14023 -0.00080 0.00061 -3.14141 -3.14018 0.00099 -0.00069 3.14064 -3.14124 0.00009 -3.14044 0.00087 -0.00002 3.14129 3.14133 0.00024 0.00001 -3.14108 -3.14122 -0.00014 -0.00018 3.14090 3.14130 0.00019 0.00026 -3.14085 -0.00015 3.14094 -3.14145 -0.00035 3.14117 -0.00015 -0.00031 3.14156 -3.14131 0.00029 0.00015 -3.14143 3.14139 -0.00011 0.00022 -3.14129 -3.14155 -0.00030 -0.00037 3.14088 0.00012 -3.14155 3.14143 -0.00025 0.00018 -3.14107 -3.14141 0.00052 -0.00004 0.00008 0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00008 -0.00004 -0.00003 -0.00002 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00006 0.00005 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00015 -0.00008 -0.00001 0.00009 -0.00010 -0.00001 -0.00003 0.00004 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00006 -0.00006 -0.00001 0.00003 -0.00003 -0.00009 0.00006 0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00001 0.00000 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00014 0.00016 0.00025 -0.00001 -0.00008 -0.00001 -0.00008 -0.00056 -0.00050 0.00003 0.00002 0.00001 0.00000 -0.00008 -0.00010 -0.00005 -0.00007 0.00004 0.00011 -0.00004 0.00003 -0.00011 -0.00011 -0.00002 -0.00002 0.00006 0.00002 -0.00002 -0.00006 -0.00001 0.00003 0.00000 0.00004 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 0.00008 -0.00003 0.00002 -0.00005 -0.00012 0.00002 -0.00006 -0.00002 0.00002 0.00000 0.00004 0.00001 0.00010 -0.00001 0.00008 0.00002 -0.00001 -0.00003 -0.00006 0.00000 -0.00010 0.00008 -0.00002 -0.00010 0.00004 0.00009 0.00004 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00006 -0.00001 -0.00002 -0.00010 -0.00004 -0.00004 -0.00003 -0.00007 -0.00003 0.00000 -0.00004 -0.00002 0.00000 -0.00008 -0.00008 -0.00008 0.00000 -0.00005 -0.00003 0.00001 -0.00001 -0.00003 0.00028 -0.00014 -0.00007 0.00021 0.00002 -0.00006 -0.00001 0.00008 -0.00008 -0.00002 0.00010 -0.00019 0.00020 -0.00001 -0.00012 0.00007 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00013 -0.00010 0.00004 0.00003 -0.00007 0.00006 -0.00006 0.00000 -0.00004 0.00001 0.00003 -0.00002 0.00005 -0.00003 0.00001 -0.00009 0.00008 -0.00001 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00037 0.00063 0.00152 -0.00023 -0.00007 0.00010 0.00026 -0.00030 -0.00035 0.00019 0.00004 -0.00004 -0.00018 -0.00041 -0.00029 -0.00032 -0.00019 0.00068 0.00052 -0.00014 -0.00030 -0.00066 -0.00063 0.00025 0.00029 -0.00004 -0.00011 0.00012 0.00006 -0.00004 0.00003 0.00011 0.00017 -0.00001 -0.00014 -0.00016 -0.00028 -0.00003 0.00010 -0.00006 0.00006 0.00027 0.00008 0.00033 0.00014 -0.00025 -0.00004 -0.00030 -0.00010 0.00000 0.00003 -0.00012 -0.00009 0.00002 0.00007 0.00014 0.00019 -0.00012 -0.00014 0.00008 0.00005 0.00007 0.00002 -0.00014 -0.00018 -0.00015 0.00007 0.00008 0.00005 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00006 -0.00001 -0.00002 -0.00010 -0.00003 -0.00003 -0.00001 -0.00006 -0.00003 0.00001 -0.00004 -0.00002 0.00001 -0.00006 -0.00005 -0.00007 0.00002 -0.00005 -0.00002 0.00001 -0.00001 -0.00003 0.00013 -0.00021 -0.00008 0.00030 -0.00007 -0.00007 -0.00004 0.00011 -0.00011 -0.00003 0.00014 -0.00019 0.00020 -0.00001 -0.00014 0.00008 0.00006 -0.00002 0.00003 -0.00001 -0.00004 -0.00001 0.00005 -0.00003 0.00019 -0.00016 0.00003 0.00007 -0.00010 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00005 -0.00005 0.00009 -0.00003 0.00000 -0.00014 0.00013 0.00000 -0.00001 0.00001 -0.00003 0.00007 -0.00004 0.00024 0.00079 0.00177 -0.00024 -0.00016 0.00010 0.00018 -0.00086 -0.00085 0.00022 0.00006 -0.00003 -0.00019 -0.00049 -0.00039 -0.00037 -0.00027 0.00072 0.00063 -0.00019 -0.00027 -0.00078 -0.00074 0.00023 0.00027 0.00002 -0.00009 0.00010 0.00000 -0.00005 0.00006 0.00011 0.00021 0.00001 -0.00012 -0.00015 -0.00028 -0.00002 0.00011 -0.00006 0.00007 0.00030 0.00016 0.00030 0.00015 -0.00029 -0.00016 -0.00028 -0.00016 -0.00002 0.00004 -0.00012 -0.00006 0.00003 0.00017 0.00013 0.00027 -0.00010 -0.00016 0.00005 -0.00001 0.00007 -0.00007 -0.00006 -0.00020 2.49509 2.66008 2.61345 1.92839 1.91739 2.68623 2.63437 1.91952 1.91934 2.63626 1.91949 1.91939 2.73335 2.69093 2.68024 2.67868 2.71304 2.07402 2.63949 2.06863 2.07217 2.68997 2.69783 2.69532 2.70251 2.65271 2.06996 2.64790 2.06821 2.07299 2.07463 2.02211 2.03320 2.13116 2.11882 2.01039 2.11386 2.10368 2.06565 2.10901 2.10947 2.06471 2.01342 2.19701 2.07276 2.06389 2.13120 2.08809 2.10508 2.08697 2.09114 2.10347 2.08753 2.09218 2.12132 2.04700 2.11487 2.08958 2.08652 2.10708 2.01808 2.20127 2.06383 2.10919 2.10391 2.07009 2.11801 2.05526 2.10992 2.10784 2.06942 2.10592 2.09886 2.08857 2.09576 2.10774 2.08078 2.09467 3.14148 3.14120 -0.00055 0.00086 -3.14038 3.14122 -0.00001 -3.14053 0.00095 -0.00031 -3.14150 3.14020 -0.00099 0.00012 3.14139 -3.14055 0.00072 0.00002 3.14127 -3.14142 -0.00018 -3.14122 0.00013 0.00021 3.14156 3.14135 0.00016 0.00011 -3.14108 -3.14127 -0.00008 -0.00008 3.14111 3.14130 0.00007 0.00011 -3.14112 -0.00018 3.14105 -3.14151 -0.00029 3.14147 0.00001 -0.00001 -3.14147 3.14158 0.00012 -0.00013 -3.14159 3.14138 -0.00007 0.00010 -3.14135 -3.14152 -0.00013 -0.00024 3.14116 0.00003 3.14148 3.14148 -0.00026 0.00026 -3.14114 -3.14147 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000019 0.003604 0.001013 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.507853e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 16 17 3 6 7 25 26 12 8 27 28 13 29 30 7 10 9 9 11 18 11 19 20 14 15 16 17 16 21 17 22 23 24 1.3204 1.4076 1.3829 1.0204 1.0147 1.4215 1.394 1.0158 1.0157 1.395 1.0158 1.0157 1.4465 1.424 1.4183 1.4175 1.4357 1.0975 1.3968 1.0947 1.0966 1.4235 1.4277 1.4263 1.4301 1.4037 1.0954 1.4012 1.0944 1.097 1.0979 -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 = -0.0001|-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 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 3 7 7 25 1 8 8 27 13 13 29 1 1 7 2 2 6 4 4 9 7 7 8 6 6 11 8 8 10 3 3 14 5 5 16 12 12 16 12 12 17 13 13 14 13 13 15 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 25 26 26 12 27 28 28 29 30 30 7 10 10 6 9 9 9 11 11 8 18 18 11 19 19 10 20 20 14 15 15 16 17 17 16 21 21 17 22 22 14 23 23 15 24 24 115.8506 116.5061 122.1111 121.3827 115.1911 121.1192 120.5344 118.3463 120.8437 120.8653 118.2909 115.3711 125.8675 118.7614 118.2602 122.1044 119.6354 120.6132 119.5727 119.8141 120.5225 119.6069 119.8706 121.5442 117.2735 121.1824 119.7225 119.5452 120.7324 115.6296 126.1234 118.247 120.8505 120.5449 118.6046 121.3562 117.7525 120.8913 120.7701 118.5769 120.6531 120.2559 119.6668 120.0774 120.7663 119.216 120.0177 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 25 25 26 26 1 1 27 27 28 28 29 29 30 30 1 1 10 10 1 1 7 7 2 2 6 6 4 4 11 11 4 4 9 9 6 6 19 19 3 3 15 15 3 3 14 14 5 5 17 17 5 5 16 16 12 12 21 21 12 12 22 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 3 6 6 7 7 7 7 12 12 8 8 8 8 13 13 13 13 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 12 7 10 6 9 6 9 14 15 9 11 9 11 16 17 16 17 2 9 2 9 11 19 11 19 8 18 8 18 7 18 7 18 10 20 10 20 8 20 8 20 16 21 16 21 17 22 17 22 14 23 14 23 15 24 15 24 13 23 13 23 13 24 13 179.9796 179.9321 -0.133 0.0631 -179.9215 179.9733 -0.0113 -179.8898 0.1031 -0.0301 -179.9982 179.9221 -0.046 0.0348 180.0106 -179.9192 0.0566 -0.0397 179.9452 -179.9796 0.0054 -179.9341 0.0496 -0.0012 179.9825 179.9849 0.014 0.0005 -179.9704 -179.9786 -0.0078 -0.0106 179.9603 179.9831 0.0111 0.0147 -179.9572 -0.0088 179.9628 -179.9919 -0.0203 179.9758 -0.0084 -0.0177 -180.0019 180.0161 0.0164 0.0089 -179.9908 179.9886 -0.0065 0.0123 -179.9828 -179.9975 -0.0171 -0.0211 179.9593 0.0071 180.0023 179.9908 -0.0141 0.0105 -179.9698 -179.9898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1618999999999 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.838995 0.000000 1.253499 3.298968 0.000000 5.600873 4.851152 6.145225 0.000000 6.141790 7.955405 5.598815 11.688670 0.000000 1.405366 2.441198 2.179564 4.195659 7.525795 0.000000 2.432966 1.412747 3.051823 3.705205 8.318407 1.392725 0.000000 4.190456 3.701055 4.768232 1.410434 10.286214 2.785225 2.416058 0.000000 3.703810 2.421793 4.279577 2.429475 9.685768 2.412150 1.394892 1.394972 0.000000 2.409355 3.713794 3.026017 3.705130 8.280430 1.392689 2.416135 2.415903 2.789818 0.000000 3.688274 4.202468 4.261114 2.429457 9.653078 2.412074 2.789810 1.394783 2.416034 1.394804 0.000000 2.174010 4.253814 1.398523 7.522197 4.200293 3.440412 4.288926 6.132799 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H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15995 0.82996 0.90765 0.86361 0.99954 0.77440 1.08577 0.07846 0.26068 0.13666 1.15901 0.83144 0.80692 0.76495 0.98320 0.94533 1.22854 0.22035 0.19919 0.57355 1.15995 0.82995 0.90939 0.85502 0.99791 0.77280 1.09020 0.05879 0.25800 0.14077 1.15902 0.83144 0.80809 0.75788 0.94812 0.97651 1.23220 0.21261 0.21324 0.58048 1.15902 0.83144 0.80842 0.75709 0.94802 0.97821 1.23046 0.20930 0.20995 0.57650 1.17412 0.81388 0.75577 0.30154 0.84187 0.93882 0.89281 -0.03704 -0.09108 0.22321 1.17437 0.81395 0.76560 0.32492 0.93133 0.84725 0.80769 -0.10755 -0.06457 0.17118 1.17441 0.81406 0.77081 0.28278 0.82632 0.96121 0.78837 -0.07593 -0.31465 0.16679 1.17416 0.81416 0.73476 0.52915 0.90502 0.91351 0.87524 0.22019 0.17204 0.29387 1.17434 0.81406 0.75212 0.52503 0.92831 0.92665 0.78008 0.10133 0.10396 0.24504 1.17423 0.81419 0.73956 0.51662 0.91287 0.91295 0.84622 0.17431 0.12449 0.27783 1.17423 0.81385 0.76631 0.32175 0.85631 0.94502 0.83963 -0.05630 -0.22611 0.20319 1.17440 0.81410 0.77068 0.28458 0.82729 0.95858 0.79316 -0.06954 -0.25887 0.17031 1.17434 0.81406 0.75162 0.52689 0.92396 0.92588 0.78728 0.10319 0.13206 0.24562 1.17434 0.81407 0.75187 0.53236 0.92293 0.93220 0.78077 0.11133 0.14512 0.23622 1.17427 0.81414 0.74582 0.51444 0.91979 0.92018 0.81778 0.14378 0.10242 0.26081 1.17428 0.81415 0.74624 0.51499 0.92142 0.91900 0.81654 0.14633 0.09443 0.26231 0.51865 0.26832 0.51805 0.25113 0.51911 0.25971 0.51882 0.26328 0.51731 0.24685 0.51920 0.25597 0.51904 0.25517 0.49678 0.19665 0.49833 0.20236 0.49915 0.20567 0.49826 0.20222 0.49820 0.20190 0.49809 0.20152 0.9509 -1.4239 0.0350 1.7126 -51.1064 -78.9331 -111.7395 2.0638 5.6341 0.9902 29.4867 1.6599 -31.1465 2.0638 5.6341 0.9902 34.3722 -13.3090 -0.4025 -6.1777 -0.4738 -0.3273 1.4419 1.3215 0.4511 0.2345 -4544.7841 -682.8736 -172.7003 -19.6703 264.5654 32.6965 2.2049 -22.0014 -1.2769 -1040.8588 -1388.6694 -187.0305 16.3207 9.1539 1.6283 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 0 214.1618999999999 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704938 0.000000 1.320421 4.025299 0.000000 5.651708 4.893304 6.404046 0.000000 6.423062 8.425443 5.675106 12.027949 0.000000 1.407615 2.428806 2.312083 4.247684 7.797937 0.000000 2.412164 1.382937 3.605922 3.738117 8.737698 1.446482 0.000000 4.257782 3.738950 5.035539 1.394036 10.639341 2.853743 2.462353 0.000000 3.720361 2.451350 4.785869 2.442379 10.116596 2.476480 1.418342 1.417502 0.000000 2.521506 3.721220 2.817901 3.716689 8.491030 1.423995 2.470274 2.449628 2.833037 0.000000 3.782986 4.234098 4.212785 2.445432 9.887142 2.461658 2.851765 1.435713 2.468656 1.396753 0.000000 2.315599 4.813998 1.421498 7.788118 4.258183 3.600805 4.726723 6.407064 6.021730 4.239134 5.633222 0.000000 5.050870 7.166501 4.280462 10.637704 1.395017 6.414675 7.394544 9.250627 8.759009 7.097052 8.492889 2.863177 0.000000 3.591349 6.197669 2.407782 8.729024 3.731706 4.719795 5.980810 7.387794 7.193195 5.038598 6.416801 1.423467 2.454096 0.000000 2.825473 4.708162 2.540014 8.473937 3.733933 4.233083 5.028157 7.080676 6.426475 5.195124 6.543294 1.427662 2.461486 2.447055 0.000000 4.777390 7.232796 3.717307 10.098665 2.453810 6.011535 7.189541 8.743765 8.464221 6.426247 7.810605 2.465014 1.426330 1.403744 2.830203 0.000000 4.223793 5.995932 3.798451 9.874215 2.453411 5.630955 6.411072 8.480681 7.816250 6.545508 7.910960 2.459369 1.430142 2.818651 1.401221 2.456203 0.000000 4.591461 2.704297 5.748329 2.685499 10.883927 3.471432 2.180468 2.182564 1.097540 3.930567 3.464107 6.906737 9.555735 8.142974 7.156312 9.368496 8.517427 0.000000 2.755473 4.583031 2.506939 4.616407 8.012193 2.157488 3.448926 3.453214 3.927341 1.094694 2.175457 3.865281 6.637315 4.386484 5.040963 5.790092 6.297645 5.024875 0.000000 4.687709 5.330655 4.899299 2.676939 10.514629 3.456917 3.948255 2.194620 3.458043 2.172271 1.096558 6.309409 9.130958 6.910408 7.349904 8.314007 8.680033 4.364955 2.523925 0.000000 3.880577 6.581142 2.567474 8.468795 4.628748 4.756758 6.135206 7.191161 7.209728 4.755844 6.066376 2.162944 3.453409 1.095404 3.430418 2.179293 3.913780 8.228050 3.921254 6.401350 0.000000 2.540856 3.836525 2.795454 8.011693 4.623942 3.878524 4.386378 6.636822 5.804719 5.058153 6.314158 2.175045 3.457001 3.434594 1.094443 3.924556 2.173696 6.419169 5.138363 7.227593 4.324907 0.000000 5.733685 8.264232 4.579674 10.861047 2.695758 6.891726 8.137586 9.536319 9.364588 7.150771 8.505508 3.456214 2.187844 2.171947 3.927186 1.096983 3.452872 10.306751 6.400122 8.902827 2.515929 5.021525 0.000000 4.909302 6.273171 4.702551 10.496798 2.686015 6.303053 6.894824 9.113140 8.313163 7.347828 8.676497 3.453616 2.187089 3.916507 2.169770 3.450021 1.097865 8.908339 7.207742 9.510467 5.011642 2.508452 4.359643 0.000000 2.254816 1.020434 3.521009 5.759890 7.461621 2.548903 2.052660 4.514490 3.345274 3.964782 4.757823 4.064079 6.235454 5.480827 3.774909 6.409905 5.018592 3.712990 4.641157 5.837619 5.993593 2.847689 7.469339 5.257964 0.000000 3.716799 1.014658 5.037146 5.057961 9.219343 3.368851 2.105666 4.104243 2.697856 4.566724 4.868212 5.776816 8.007888 7.175429 5.548443 8.164800 6.769467 2.521950 5.497590 5.950927 7.588293 4.595982 9.212500 6.927395 1.774594 0.000000 6.228953 5.030648 7.109984 1.015775 12.650015 4.858502 4.074096 2.106846 2.663994 4.549479 3.375094 8.454214 11.270969 9.481902 9.015723 10.826144 10.414848 2.472796 5.515353 3.690925 9.297565 8.452206 11.636667 10.958688 5.981754 4.989376 0.000000 6.238097 5.793277 6.831212 1.015674 12.503160 4.835987 4.558849 2.100864 3.363769 4.033075 2.645173 8.244986 11.108160 9.061948 9.057176 10.455444 10.447428 3.697927 4.764909 2.440359 8.684406 8.689141 11.143248 11.138292 6.607943 6.028793 1.744446 0.000000 7.119050 9.268674 6.240965 12.642128 1.015756 8.455954 9.485821 11.265351 10.837307 9.024714 10.418824 4.860256 2.104950 4.064948 4.560832 2.670571 3.377762 11.652934 8.445076 10.967602 4.794797 5.519338 2.479913 3.699080 8.328907 10.098041 13.313083 13.056913 0.000000 6.863419 8.616629 6.272982 12.512819 1.015709 8.265138 9.078240 11.118866 10.483307 9.082669 10.469711 4.855759 2.105129 4.554783 4.060585 3.377003 2.667298 11.176864 8.696538 11.164418 5.520037 4.781127 3.708443 2.465733 7.618556 9.334217 13.075254 13.049567 1.743956 0.000000 1.6870830 0.1701133 0.1545315 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= 187 187 187 187 188 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8256 NPrTT= 42591 LenC2= 7023 LenP2D= 23027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.499150837828 -737.538681660194 -0.039530822366 -737.141191425950 0.397490234245 -737.741378628041 -0.600187202092 -737.771661200051 -0.030282572010 -737.789679997940 -0.018018797889 -737.792394866656 -0.002714868716 -737.792955576755 -0.000560710099 -737.793031303250 -0.000075726495 -737.793062872734 -0.000031569484 -737.793081607052 -0.000018734318 -737.793086062418 -0.000004455366 -737.792941506035 0.000144556383 -737.792941798594 -0.000000292559 -737.792941789401 0.000000009192 -737.792941941566 -0.000000152165 -737.792941955881 -0.000000014315 -737.792941957113 -0.000000001232 -737.792941957189 -0.000000000076 -737.792941957189 0.000000000001 -737.792941957195 -0.000000000006 -737.792941957 21 7.352093682221e+02 -3.877329508162e+03 1.325129517515e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74094174e-01 -5.60218269e-01 1.37647355e-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 7 7 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 -0.013193257 -0.008449182 0.040177919 -0.001087800 0.013008748 0.000087188 0.010573555 0.003327344 -0.039798739 0.009797140 -0.000789960 0.001642478 -0.010550506 0.000173256 -0.001929474 -0.019097122 0.016224694 0.007496566 0.005224389 -0.036859255 0.001491341 -0.031682693 -0.001748607 -0.005103264 -0.006892945 -0.006752053 -0.000759518 -0.004833236 0.003988432 -0.000681676 0.002991902 0.020042978 0.001806724 0.027359580 0.000902162 -0.006156148 0.037895838 -0.001028567 0.005991456 0.001668388 -0.009002064 -0.001301052 0.002568172 0.010019472 -0.000888776 -0.005856403 -0.014208722 -0.001918585 -0.005765015 0.014166786 -0.000700362 -0.002501805 -0.005465613 -0.000817989 0.004942659 0.003260793 0.000990652 -0.003918748 0.004859406 -0.000367236 -0.004285883 -0.004595081 -0.001478609 -0.004338874 0.004039369 -0.000490439 0.003952321 -0.005025551 0.000653237 0.004032687 0.004757644 0.001166354 0.002705992 -0.002736726 0.000862563 -0.000254850 -0.002450495 -0.000081174 -0.003499191 -0.001082611 -0.000616919 -0.002909548 0.001550473 -0.000483545 0.003480584 -0.001456798 0.000552031 0.003474670 0.001329729 0.000654997 0.040177919 0.010993745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -737.854345197810 -737.854405991073 -0.000060793263 -737.854405474918 0.000000516155 -737.854348895640 0.000056579277 -737.854348081517 0.000000814123 -737.854349223069 -0.000001141553 -737.854349256262 -0.000000033193 -737.854349276593 -0.000000020330 -737.854349277601 -0.000000001008 -737.854349277773 -0.000000000172 -737.854349277771 0.000000000002 -737.854349277783 -0.000000000012 -737.854349278 12 7.341907562116e+02 -3.827249697019e+03 1.301082438303e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329269. IVT= 136210 IEndB= 136210 NGot= 939524096 MDV= 753017416 LenX= 753017416 LenY= 752978559 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= 19306 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.009494 -14.008480 -14.003947 -13.998203 -13.992346 -9.947325 -9.946715 -9.940976 -9.907340 -9.902677 -9.895602 -9.892841 -9.891761 -9.891499 -9.886844 -9.885028 -9.884787 -0.902012 -0.840449 -0.839638 -0.827842 -0.759408 -0.736450 -0.696500 -0.666118 -0.654091 -0.640282 -0.594154 -0.554899 -0.549526 -0.535874 -0.502725 -0.483684 -0.476145 -0.471821 -0.467963 -0.447449 -0.437995 -0.402371 -0.387826 -0.378203 -0.373464 -0.365267 -0.364002 -0.356399 -0.351312 -0.338307 -0.331035 -0.319806 -0.300246 -0.291734 -0.291440 -0.279141 -0.260683 -0.231682 -0.215784 -0.183861 -0.171751 -0.151140 -0.143171 -0.077834 -0.024157 -0.007310 0.009472 0.031633 0.057913 0.059189 0.075889 0.101842 0.105759 0.107910 0.116537 0.124184 0.131664 0.139192 0.163745 0.167135 0.170191 0.172865 0.180686 0.191848 0.203370 0.205994 0.219509 0.228852 0.232714 0.245444 0.268959 0.273801 0.275858 0.286860 0.291869 0.306838 0.309437 0.313632 0.319433 0.341601 0.344056 0.348117 0.348726 0.357474 0.363293 0.366574 0.371951 0.379736 0.386860 0.396768 0.400519 0.403365 0.412933 0.413471 0.418748 0.422091 0.426997 0.432212 0.434966 0.438845 0.444130 0.449766 0.458263 0.461215 0.477258 0.490872 0.495409 0.496867 0.511000 0.515003 0.516898 0.527338 0.560204 0.617235 0.626154 0.636240 0.640067 0.652672 0.654531 0.660749 0.667487 0.669489 0.680450 0.686586 0.716227 0.721937 0.749810 0.787986 0.795552 0.805348 0.819017 0.876806 0.903602 0.907577 0.926190 0.943351 0.956848 0.966152 0.976364 0.990485 1.012406 1.035835 1.044104 1.052270 1.060782 1.081372 1.125200 1.132254 1.165922 1.203293 1.218579 1.244161 1.260508 1.293144 1.341387 1.373175 1.401962 1.450880 1.474728 1.494412 1.551230 1.606121 22.280848 22.291979 22.555417 22.568748 22.586792 22.601826 22.643970 22.681771 22.715591 22.719901 22.786093 22.790950 31.482258 31.492427 31.515403 31.538450 31.637917 22.047046 22.046958 22.045726 22.045919 22.046339 15.957966 15.957998 15.956615 15.955085 15.953870 15.955155 15.955165 15.954922 15.954972 15.954662 15.955082 15.954476 2.060030 1.840764 1.859403 1.893805 1.643097 1.638363 1.774220 1.600652 1.662058 1.787261 1.805484 1.464804 1.406576 1.592853 1.577754 1.361626 1.415384 1.422092 1.279355 1.420301 1.656903 1.555320 1.435046 1.370682 1.413715 1.258863 1.277133 1.124327 1.559993 1.039044 1.617145 1.260509 1.476114 1.309659 1.490332 1.745890 1.317357 1.337187 1.129411 1.508358 1.471551 1.954490 1.582508 1.777958 1.371874 1.498063 1.711138 1.839041 1.281082 1.273971 1.360512 1.222321 1.186079 1.203271 1.285096 1.783233 1.256983 1.932890 1.310371 1.443672 1.340398 1.487708 1.536529 1.655282 1.321106 1.485165 1.524878 1.368708 1.620194 1.376480 1.645234 1.859020 1.239876 1.300241 1.318714 1.482100 1.740425 1.293932 1.283614 1.350616 1.472455 1.436357 1.598243 1.415345 1.497552 1.974723 1.931625 1.866462 1.876686 1.573726 1.898414 2.179115 1.548468 2.211157 1.496357 2.208022 1.778716 1.478339 2.259814 2.185366 2.443388 2.353974 2.477398 2.411133 2.292428 1.875817 2.380370 1.676775 2.257298 1.913054 2.113903 1.560531 1.949005 2.124031 2.387716 3.137345 3.054319 2.563101 1.993893 2.219952 2.343237 2.013703 2.931717 2.900237 2.018825 2.162172 2.175268 2.272731 2.451850 2.789577 2.841156 2.664271 3.137864 3.142774 3.003053 2.945087 2.808520 2.975808 2.820179 2.867103 2.945958 2.855211 3.041155 2.789767 2.838897 2.953869 2.784895 2.603955 2.571023 2.587208 2.672632 2.711373 2.755022 2.690348 2.701476 3.334717 3.441960 3.283835 2.994096 3.470042 4.079105 4.168173 57.413862 57.414725 57.410591 57.409753 57.406546 57.404158 57.391673 57.399071 57.398031 57.397709 57.381570 57.381375 80.075227 80.070810 80.073668 80.086006 80.040864 7.341907562116D+02 PT3074.600S 2017-04-28T08:46:56.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N 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 -0.096674 -0.712478 -0.072783 -0.719577 -0.708415 0.186101 0.335830 0.605820 -0.632090 -0.350924 -0.493259 0.362110 0.535301 -0.384907 -0.401207 -0.413428 -0.409688 0.213027 0.230818 0.221178 0.217896 0.235838 0.224830 0.225793 0.306578 0.299316 0.295183 0.299520 0.299896 0.300394 0.00000 -9.94733 -9.94671 -9.94098 -9.90734 -9.90268 -9.89560 -9.89284 -9.89176 -9.89150 -9.88684 -9.88503 -9.88479 -0.90201 -0.84045 -0.83964 -0.82784 -0.75941 -0.73645 -0.69650 -0.66612 -0.65409 -0.64028 -0.59415 -0.55490 -0.54953 -0.53587 -0.50272 -0.48368 -0.47614 -0.47182 -0.46796 -0.44745 -0.43800 -0.40237 -0.38783 -0.37820 -0.37346 -0.36527 -0.36400 -0.35640 -0.35131 -0.33831 -0.33104 -0.31981 -0.30025 -0.29173 -0.29144 -0.27914 -0.26068 -0.23168 -0.21578 -0.18386 -0.17175 -0.15114 -0.14317 -0.07783 -0.02416 -0.00731 0.00947 0.03163 0.05791 0.05919 0.07589 0.10184 0.10576 0.10791 0.11654 0.12418 0.13166 0.13919 0.16374 0.16713 0.17019 0.17286 0.18069 0.19185 0.20337 0.20599 0.21951 0.22885 0.23271 0.24544 0.26896 0.27380 0.27586 0.28686 0.29187 0.30684 0.30944 0.31363 0.31943 0.34160 0.34406 0.34812 0.34873 0.35747 0.36329 0.36657 0.37195 0.37974 0.38686 0.39677 0.40052 0.40337 0.41293 0.41347 0.41875 0.42209 0.42700 0.43221 0.43497 0.43885 0.44413 0.44977 0.45826 0.46121 0.47726 0.49087 0.49541 0.49687 0.51100 0.51500 0.51690 0.52734 0.56020 0.61723 0.62615 0.63624 0.64007 0.65267 0.65453 0.66075 0.66749 0.66949 0.68045 0.68659 0.71623 0.72194 0.74981 0.78799 0.79555 0.80535 0.81902 0.87681 0.90360 0.90758 0.92619 0.94335 0.95685 0.96615 0.97636 0.99049 1.01241 1.03583 1.04410 1.05227 1.06078 1.08137 1.12520 1.13225 1.16592 1.20329 1.21858 1.24416 1.26051 1.29314 1.34139 1.37318 1.40196 1.45088 1.47473 1.49441 1.55123 1.60612 22.28085 22.29198 22.55542 22.56875 22.58679 22.60183 22.64397 22.68177 22.71559 22.71990 22.78609 22.79095 31.48226 31.49243 31.51540 31.53845 31.63792 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 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15982 0.83015 0.88694 0.82602 0.93681 0.87948 1.06091 0.06644 0.28452 0.21458 1.15902 0.83138 0.81344 0.75557 0.99954 1.16520 0.99349 0.22485 0.49071 0.24046 1.15990 0.83004 0.89509 0.85166 0.92034 0.87989 1.05254 0.05940 0.27539 0.21521 1.15903 0.83140 0.81158 0.75944 0.95249 1.18019 1.02026 0.19476 0.51069 0.27970 1.15903 0.83141 0.81113 0.75671 0.95136 1.18222 1.02022 0.19392 0.51011 0.27319 1.17425 0.81407 0.75593 0.34429 0.83967 0.87437 0.90425 0.00072 0.21368 0.08756 1.17445 0.81396 0.77077 0.33159 0.93939 0.77444 0.83790 -0.13414 0.14266 -0.02036 1.17447 0.81409 0.77293 0.31144 0.82786 0.79537 0.92292 -0.08055 0.10044 -0.22396 1.17419 0.81423 0.73186 0.54127 0.89622 0.88233 0.89421 0.19692 0.28338 0.18681 1.17438 0.81407 0.75525 0.53167 0.93664 0.77035 0.90426 0.01568 0.20761 0.13371 1.17429 0.81419 0.73994 0.54388 0.91000 0.84277 0.88965 0.14991 0.25775 0.13398 1.17437 0.81409 0.76625 0.34488 0.85260 0.83346 0.90291 0.00292 0.17761 -0.02581 1.17445 0.81412 0.77075 0.31580 0.82688 0.80332 0.92068 -0.06894 0.11555 -0.16611 1.17442 0.81405 0.75652 0.54652 0.92078 0.77311 0.90778 0.04168 0.22496 0.17703 1.17438 0.81409 0.75424 0.52697 0.92756 0.77842 0.90394 0.03730 0.21548 0.14543 1.17431 0.81418 0.74403 0.53092 0.92358 0.82836 0.88444 0.15246 0.24306 0.10086 1.17433 0.81415 0.74468 0.53982 0.91521 0.82435 0.89128 0.10499 0.24758 0.13040 0.51448 0.27783 0.51039 0.22340 0.51481 0.27190 0.51282 0.24464 0.51260 0.24214 0.51525 0.26976 0.51525 0.27376 0.48146 0.18732 0.49675 0.20854 0.49594 0.20020 0.49539 0.19575 0.49543 0.19870 0.49556 0.19901 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 N N 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 -0.145657 -0.673661 -0.139461 -0.699544 -0.689299 -0.008789 0.369340 0.584981 -0.601419 -0.243603 -0.456351 0.156717 0.493481 -0.336850 -0.277806 -0.396200 -0.386792 0.207692 0.266216 0.213284 0.242536 0.245264 0.214984 0.210985 0.331223 0.294706 0.303858 0.308865 0.305870 0.305429 0.00000 -8.04781241e-02 -2.98977621e-01 6.85804478e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2046 -0.7599 1.7431 1.9126 -33.6764 -104.8288 -86.0062 -0.3667 0.6211 -10.4990 41.1608 -29.9917 -11.1691 -0.3667 0.6211 -10.4990 25.0560 10.3339 27.8236 -1.7795 1.1866 2.1639 -11.7906 -3.9726 8.2115 5.4569 -4211.4285 -262.8903 -682.1926 -59.4326 128.8347 0.8869 152.5836 -6.9376 75.4029 -1446.7980 -1181.0484 -151.9260 -146.8328 0.0912 7.8688 0 -737.8543493 2.511E-9 3.14E-5 30.6020111,-22.2980675,-8.3039436,-0.272609,0.4617728,-7.8057351 C01 [X(C12H13N5)] -0.0804781 -0.2989776 0.6858045 @ 0.000072288 -0.000067318 -0.000049958 0.000036616 -0.000024636 0.000067826 0.000028152 0.000005626 0.000081476 -0.000033277 0.000003374 -0.000003150 0.000042681 -0.000010350 0.000012034 -0.000143730 0.000072495 0.000007250 -0.000008220 0.000037422 -0.000083609 0.000041702 0.000015775 -0.000021848 0.000012622 0.000003118 0.000002208 0.000039765 -0.000036831 0.000019512 -0.000037165 -0.000019930 0.000041847 -0.000040533 -0.000020316 0.000016046 -0.000061351 -0.000001976 -0.000012952 0.000023605 0.000009670 -0.000013065 0.000035444 0.000025184 -0.000014159 0.000006776 -0.000017956 0.000015327 0.000007547 0.000000624 -0.000033317 0.000008472 0.000002665 -0.000007274 -0.000028379 -0.000003579 0.000000332 0.000015806 -0.000012327 -0.000001526 0.000004877 -0.000011480 0.000015488 -0.000010946 0.000007194 -0.000002600 0.000000426 -0.000008160 0.000003978 -0.000006885 0.000013415 -0.000003046 0.000005210 0.000019850 -0.000012456 -0.000010583 0.000017571 -0.000019767 0.000014798 0.000004873 0.000005483 0.000010028 -0.000000981 0.000001493 -0.000013949 -0.000005294 -0.000006758 -0.000011798 0.000002277 -0.000004816 214.1618999999999 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000022850 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H13N5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.1618999999999 0 1 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25369.inp" -scrdir="/scratch/" chk=000022850-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 000022850 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 14 14 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 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 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 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| 0.000124 0.000036 0.005747 0.001593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.404150e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.1221745163 196 460 196 60 60 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 30 30 30 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 0 214.1618999999999 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.704938 0.000000 1.320421 4.025299 0.000000 5.651708 4.893304 6.404046 0.000000 6.423062 8.425443 5.675106 12.027949 0.000000 1.407616 2.428806 2.312083 4.247683 7.797938 0.000000 2.412164 1.382936 3.605923 3.738117 8.737698 1.446482 0.000000 4.257782 3.738950 5.035538 1.394036 10.639340 2.853742 2.462353 0.000000 3.720361 2.451350 4.785868 2.442378 10.116596 2.476480 1.418342 1.417502 0.000000 2.521506 3.721220 2.817901 3.716689 8.491030 1.423995 2.470274 2.449628 2.833037 0.000000 3.782986 4.234098 4.212784 2.445432 9.887142 2.461657 2.851764 1.435712 2.468656 1.396753 0.000000 2.315598 4.813998 1.421499 7.788118 4.258183 3.600805 4.726723 6.407064 6.021730 4.239134 5.633222 0.000000 5.050870 7.166500 4.280462 10.637703 1.395017 6.414675 7.394544 9.250626 8.759009 7.097051 8.492888 2.863176 0.000000 3.591349 6.197668 2.407782 8.729024 3.731707 4.719795 5.980810 7.387793 7.193194 5.038597 6.416801 1.423467 2.454096 0.000000 2.825473 4.708163 2.540014 8.473937 3.733932 4.233084 5.028158 7.080676 6.426475 5.195124 6.543294 1.427661 2.461485 2.447055 0.000000 4.777390 7.232796 3.717307 10.098665 2.453810 6.011535 7.189541 8.743764 8.464221 6.426246 7.810604 2.465014 1.426331 1.403744 2.830202 0.000000 4.223793 5.995932 3.798452 9.874215 2.453410 5.630955 6.411072 8.480681 7.816250 6.545508 7.910960 2.459369 1.430142 2.818651 1.401221 2.456203 0.000000 4.591461 2.704297 5.748329 2.685499 10.883926 3.471432 2.180468 2.182564 1.097541 3.930568 3.464107 6.906736 9.555734 8.142974 7.156312 9.368496 8.517427 0.000000 2.755474 4.583031 2.506939 4.616407 8.012193 2.157488 3.448926 3.453213 3.927340 1.094694 2.175457 3.865281 6.637315 4.386484 5.040964 5.790092 6.297645 5.024875 0.000000 4.687709 5.330655 4.899299 2.676939 10.514629 3.456917 3.948255 2.194620 3.458043 2.172271 1.096559 6.309409 9.130958 6.910408 7.349904 8.314006 8.680033 4.364955 2.523925 0.000000 3.880577 6.581141 2.567473 8.468795 4.628748 4.756758 6.135206 7.191160 7.209727 4.755844 6.066376 2.162945 3.453409 1.095404 3.430417 2.179293 3.913781 8.228050 3.921254 6.401349 0.000000 2.540856 3.836525 2.795454 8.011693 4.623943 3.878524 4.386378 6.636821 5.804718 5.058153 6.314158 2.175045 3.457001 3.434594 1.094443 3.924556 2.173696 6.419168 5.138363 7.227593 4.324908 0.000000 5.733685 8.264232 4.579674 10.861047 2.695758 6.891726 8.137586 9.536318 9.364588 7.150771 8.505508 3.456214 2.187845 2.171948 3.927185 1.096984 3.452872 10.306751 6.400123 8.902826 2.515929 5.021526 0.000000 4.909302 6.273171 4.702551 10.496798 2.686015 6.303053 6.894824 9.113139 8.313162 7.347827 8.676496 3.453615 2.187088 3.916506 2.169769 3.450020 1.097864 8.908339 7.207742 9.510466 5.011641 2.508452 4.359642 0.000000 2.254815 1.020435 3.521009 5.759890 7.461620 2.548903 2.052660 4.514490 3.345274 3.964782 4.757822 4.064079 6.235453 5.480826 3.774910 6.409904 5.018592 3.712990 4.641157 5.837619 5.993593 2.847688 7.469338 5.257963 0.000000 3.716799 1.014658 5.037146 5.057961 9.219343 3.368852 2.105667 4.104243 2.697857 4.566724 4.868212 5.776816 8.007887 7.175429 5.548444 8.164800 6.769467 2.521950 5.497591 5.950928 7.588293 4.595982 9.212500 6.927395 1.774594 0.000000 6.228953 5.030648 7.109984 1.015775 12.650015 4.858502 4.074095 2.106846 2.663994 4.549479 3.375094 8.454214 11.270968 9.481902 9.015723 10.826143 10.414848 2.472796 5.515353 3.690925 9.297565 8.452206 11.636666 10.958687 5.981754 4.989376 0.000000 6.238096 5.793276 6.831212 1.015675 12.503159 4.835986 4.558849 2.100864 3.363769 4.033075 2.645173 8.244986 11.108159 9.061947 9.057176 10.455443 10.447428 3.697928 4.764908 2.440359 8.684406 8.689140 11.143247 11.138291 6.607943 6.028793 1.744446 0.000000 7.119051 9.268675 6.240965 12.642128 1.015756 8.455955 9.485821 11.265351 10.837307 9.024714 10.418825 4.860256 2.104951 4.064949 4.560832 2.670572 3.377763 11.652934 8.445077 10.967602 4.794798 5.519339 2.479914 3.699080 8.328907 10.098041 13.313083 13.056913 0.000000 6.863419 8.616629 6.272982 12.512819 1.015709 8.265138 9.078240 11.118865 10.483306 9.082669 10.469710 4.855758 2.105129 4.554783 4.060584 3.377003 2.667297 11.176864 8.696539 11.164417 5.520038 4.781127 3.708443 2.465733 7.618555 9.334217 13.075253 13.049567 1.743956 0.000000 C12H13N5 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 0 214.1618999999999 AuxInfo=1/0/N:16,17,11,14,15,10,9,13,8,12,7,6,5,4,2,3,1/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.2,17.2/rA:30N2NN2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;s1;;;s1;s2s6;s4;s7s8;s6;s8s10;s3;s5;s12;s12;s13s14;s13s15;s9;s10;s11;s14;s15;s16;s17;s2;s2;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6870832 0.1701133 0.1545315 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= 8256 NPrTT= 42591 LenC2= 7023 LenP2D= 23027. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 3.59D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 188 188 188 188 188 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -737.593923812493 -737.686763722070 -0.092839909577 -737.767157554135 -0.080393832065 -736.636386837726 1.130770716409 -737.711995578714 -1.075608740988 -737.815023936028 -0.103028357314 -737.849860100781 -0.034836164754 -737.852741663417 -0.002881562636 -737.854248886555 -0.001507223137 -737.854403776422 -0.000154889868 -737.854410230019 -0.000006453596 -737.854359325276 0.000050904743 -737.854357621951 0.000001703325 -737.854359785723 -0.000002163772 -737.854359748968 0.000000036755 -737.854359829250 -0.000000080282 -737.854359833051 -0.000000003801 -737.854359833804 -0.000000000754 -737.854359833854 -0.000000000050 -737.854359833858 -0.000000000004 -737.854359834 20 7.341906170473e+02 -3.827249319874e+03 1.301082168476e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329593. IVT= 136534 IEndB= 136534 NGot= 939524096 MDV= 753017092 LenX= 753017092 LenY= 752978235 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= 19306 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190202043. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.77D-15 1.08D-09 XBig12= 3.77D+03 5.81D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.77D-15 1.08D-09 XBig12= 7.07D+02 6.44D+00. 90 vectors produced by pass 2 Test12= 8.77D-15 1.08D-09 XBig12= 3.53D+00 2.46D-01. 90 vectors produced by pass 3 Test12= 8.77D-15 1.08D-09 XBig12= 2.86D-03 8.22D-03. 69 vectors produced by pass 4 Test12= 8.77D-15 1.08D-09 XBig12= 3.34D-07 5.78D-05. 12 vectors produced by pass 5 Test12= 8.77D-15 1.08D-09 XBig12= 3.48D-11 4.65D-07. 1 vectors produced by pass 6 Test12= 8.77D-15 1.08D-09 XBig12= 3.67D-15 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 442 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 506.187 -5.582 171.942 -0.006 0.000 66.564 1228.475 -4.021 372.334 0.018 0.019 97.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1544.400S 2017-04-28T08:53:39.000+02:00 -14.00949 -14.00848 -14.00396 -13.99821 -13.99235 -9.94733 -9.94672 -9.94098 -9.90735 -9.90269 -9.89560 -9.89284 -9.89177 -9.89150 -9.88685 -9.88503 -9.88479 -0.90202 -0.84045 -0.83964 -0.82784 -0.75941 -0.73645 -0.69650 -0.66612 -0.65409 -0.64029 -0.59416 -0.55490 -0.54953 -0.53587 -0.50273 -0.48369 -0.47614 -0.47182 -0.46796 -0.44745 -0.43800 -0.40238 -0.38783 -0.37821 -0.37347 -0.36527 -0.36400 -0.35641 -0.35131 -0.33831 -0.33104 -0.31981 -0.30025 -0.29174 -0.29144 -0.27914 -0.26069 -0.23168 -0.21578 -0.18386 -0.17175 -0.15114 -0.14317 -0.07784 -0.02416 -0.00731 0.00947 0.03163 0.05791 0.05919 0.07589 0.10184 0.10576 0.10791 0.11653 0.12418 0.13166 0.13919 0.16374 0.16714 0.17018 0.17287 0.18068 0.19185 0.20334 0.20600 0.21949 0.22886 0.23271 0.24544 0.26895 0.27381 0.27586 0.28681 0.29182 0.30682 0.30943 0.31362 0.31942 0.34160 0.34406 0.34809 0.34871 0.35746 0.36327 0.36657 0.37193 0.37972 0.38684 0.39676 0.40051 0.40332 0.41291 0.41347 0.41872 0.42208 0.42698 0.43220 0.43497 0.43883 0.44412 0.44976 0.45825 0.46120 0.47724 0.49086 0.49540 0.49686 0.51098 0.51499 0.51687 0.52732 0.56019 0.61722 0.62615 0.63623 0.64006 0.65266 0.65453 0.66076 0.66747 0.66945 0.68046 0.68658 0.71621 0.72192 0.74978 0.78795 0.79553 0.80536 0.81901 0.87679 0.90359 0.90757 0.92618 0.94334 0.95683 0.96615 0.97637 0.99047 1.01239 1.03580 1.04412 1.05230 1.06076 1.08137 1.12516 1.13224 1.16589 1.20331 1.21854 1.24414 1.26047 1.29316 1.34139 1.37315 1.40196 1.45086 1.47470 1.49438 1.55122 1.60611 22.28084 22.29198 22.55541 22.56874 22.58679 22.60182 22.64397 22.68177 22.71559 22.71990 22.78609 22.79095 31.48226 31.49243 31.51540 31.53845 31.63791 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 N N 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 -0.145608 -0.673627 -0.139451 -0.699544 -0.689285 -0.008869 0.369328 0.584961 -0.601496 -0.243550 -0.456330 0.156654 0.493449 -0.336815 -0.277780 -0.396234 -0.386756 0.207706 0.266192 0.213295 0.242544 0.245269 0.214996 0.210996 0.331234 0.294706 0.303857 0.308866 0.305867 0.305426 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 N N N N N C C C C C C C C C C C C -0.145608 -0.047687 -0.139451 -0.086821 -0.077992 -0.008869 0.369328 0.584961 -0.393790 0.022642 -0.243035 0.156654 0.493449 -0.094271 -0.032512 -0.181238 -0.175760 0.00000 8.28219621e-02 7.47820996e-01 3.84099112e-03 5.06187477e+02 -5.58205630e+00 1.71942228e+02 -5.58583130e-03 5.00434607e-05 6.65637341e+01 -6.4153 -3.2760 -0.0007 0.0003 0.0008 10.1292 23.1720 43.4074 60.0445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.1587 43.4063 60.0443 95.8401 176.7976 183.3218 210.1673 228.9232 234.8650 317.2082 325.3698 362.4263 363.0006 377.2705 380.3403 385.3399 394.5207 402.6182 421.6372 437.7934 459.3936 469.3609 515.6065 531.7906 575.7283 592.7883 632.9357 635.7768 641.0479 732.6711 736.8927 747.2843 773.9454 799.8778 812.1481 823.8123 834.4637 835.8082 896.0878 945.8647 954.3049 963.6898 965.5047 987.8936 1011.9114 1015.3534 1075.1989 1113.6895 1123.0992 1148.8580 1189.3286 1234.9116 1258.3582 1274.7908 1298.5759 1315.0535 1334.6924 1354.8082 1384.3834 1415.2884 1449.6566 1493.1040 1497.3544 1503.6823 1563.2358 1568.6643 1590.1358 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