Gaussian 09 GINC-KIMIK2033 CBGUSER 000278159 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 198.15919999999994 0 1 AuxInfo=1/0/N:9,16,14,15,12,10,11,8,13,7,4,5,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s5;s4;s1;s7;s7;s8;s3s12;s10;s11;s14s15;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12262.inp" -scrdir="/scratch/" chk=000278159.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 000278159 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 6 9 5 6 13 5 6 8 7 10 11 12 17 18 19 20 14 21 15 22 13 23 24 16 25 16 26 27 1.3663 1.3991 1.4685 1.3596 1.3774 1.3406 1.4424 1.4439 1.4067 1.4675 1.4031 1.4031 1.3823 1.0897 1.1074 1.1062 1.1062 1.3974 1.0891 1.3974 1.089 1.4308 1.0869 1.0981 1.3988 1.0888 1.3988 1.0888 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 6 5 5 6 2 2 4 1 1 3 5 5 10 4 4 12 1 1 1 18 18 19 7 7 14 7 7 15 8 8 13 3 3 12 10 10 16 11 11 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 5 13 6 8 8 4 7 7 3 4 4 10 11 11 12 17 17 18 19 20 19 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 111.0875 121.3511 127.5615 107.9867 114.5811 104.9797 137.1594 117.8609 109.8529 123.3815 126.7657 128.9958 106.0932 124.911 119.8509 119.8511 120.2938 117.7079 120.1206 122.1714 109.7699 110.6928 110.689 108.8049 108.809 108.019 119.6383 119.9396 120.4211 119.6382 119.9397 120.4211 120.4559 120.8897 118.6544 124.4832 115.973 119.5438 120.1918 119.8178 119.9902 120.1918 119.8179 119.9901 120.0453 119.9772 119.9771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 2 2 9 9 2 2 2 6 6 6 1 1 13 13 6 6 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 5 5 11 11 5 5 10 10 4 4 17 17 7 7 21 21 7 7 22 22 8 8 23 23 10 10 25 25 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 2 2 6 6 6 6 9 9 9 9 9 9 5 5 6 6 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 5 5 3 4 3 4 18 19 20 18 19 20 4 7 1 4 12 24 2 7 2 7 1 3 1 3 12 17 12 17 10 11 10 11 14 21 14 21 15 22 15 22 13 23 13 23 16 25 16 25 16 26 16 26 3 24 3 24 15 27 15 27 14 27 14 27 0.005 179.9665 -179.9969 -0.0082 0.0445 -179.9667 179.8465 -60.0261 59.7166 -0.1988 119.9286 -120.3287 0.0004 179.9955 179.989 0.0022 -0.0006 179.9985 -0.0052 179.9999 179.9932 -0.0017 0.0079 179.9972 -179.9909 -0.0016 -179.999 0.0035 -0.0006 -179.9982 -90.3656 90.3775 89.6286 -89.6282 -178.9458 1.4238 0.3077 -179.3226 178.9459 -1.4237 -0.3076 179.3227 0.0021 -179.9975 179.9996 0.0 -0.0824 -179.9032 179.5461 -0.2747 0.0822 179.903 -179.5463 0.2745 -0.0015 179.9994 179.9981 -0.001 -0.1417 -179.9434 179.6788 -0.1229 0.1418 179.9435 -179.6787 0.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 152 162 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6428 LenP2D= 21841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.06D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 152 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00785 0.01195 0.01259 0.01516 0.01634 0.01712 0.01735 0.01782 0.01879 0.01889 0.01975 0.02028 0.02051 0.02082 0.02088 0.02104 0.02104 0.02110 0.02114 0.02115 0.02174 0.02234 0.07399 0.07703 0.13854 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16008 0.16048 0.16227 0.20605 0.22000 0.22023 0.22318 0.23520 0.23557 0.24966 0.24994 0.25001 0.25630 0.28363 0.32876 0.33008 0.33028 0.33396 0.34005 0.34873 0.34923 0.34947 0.34948 0.34970 0.35018 0.35189 0.35734 0.36439 0.37096 0.38908 0.40847 0.41633 0.41649 0.43485 0.44561 0.45285 0.45744 0.45870 0.46820 0.48342 0.50439 0.53144 0.55215 RFO step: Lambda=-2.41102636D-06. 1 2 3 0.00122051 0.00000105 0.00000000 0.00000057 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 2.64377 2.62011 2.75929 2.58338 2.57103 2.57166 2.72655 2.72039 2.67986 2.81424 2.68166 2.68166 2.66321 2.06914 2.08109 2.08428 2.08421 2.67022 2.07084 2.67022 2.07084 2.70285 2.06758 2.07069 2.67249 2.07072 2.67249 2.07072 2.07096 1.94621 2.10813 2.22885 1.85535 1.99086 1.83775 2.39844 2.04700 1.92763 2.12602 2.22953 2.21144 1.85783 2.21391 2.10359 2.10359 2.07581 2.04479 2.11723 2.12116 1.87593 1.92714 1.92691 1.91558 1.91578 1.90245 2.10400 2.08244 2.09671 2.10400 2.08245 2.09671 2.10119 2.10999 2.07201 2.16863 2.01996 2.09459 2.09690 2.09057 2.09572 2.09690 2.09057 2.09572 2.08876 2.09721 2.09721 0.00006 3.14127 -3.14158 0.00003 0.00042 -3.14115 3.13936 -1.05477 1.05022 -0.00267 2.08638 -2.09182 -0.00012 3.14147 -3.14157 0.00000 0.00000 -3.14157 0.00014 -3.14145 -3.14157 0.00002 -0.00010 3.14151 3.14158 0.00000 -3.14147 0.00008 -0.00001 3.14155 -1.58144 1.58194 1.56015 -1.55965 -3.12243 0.02779 -0.00229 -3.13525 3.12243 -0.02779 0.00228 3.13525 0.00001 3.14158 -3.14155 0.00002 0.00204 -3.13637 3.13494 -0.00347 -0.00204 3.13637 -3.13493 0.00347 0.00000 3.14156 -3.14158 -0.00001 -0.00175 -3.14095 3.13665 -0.00255 0.00175 3.14095 -3.13665 0.00255 0.00033 -0.00020 0.00006 -0.00009 0.00027 -0.00014 -0.00011 0.00048 -0.00015 0.00007 -0.00001 -0.00001 -0.00029 0.00001 0.00001 0.00005 0.00005 0.00009 -0.00008 0.00009 -0.00008 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00004 -0.00002 -0.00005 -0.00033 0.00001 0.00031 0.00036 -0.00005 0.00002 -0.00008 0.00006 -0.00018 0.00001 0.00017 0.00014 0.00012 -0.00026 -0.00003 -0.00003 0.00005 0.00009 0.00000 -0.00009 0.00015 0.00005 0.00005 -0.00010 -0.00010 -0.00006 -0.00005 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00002 -0.00010 0.00012 0.00019 -0.00021 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 -0.00009 0.00021 0.00016 -0.00030 0.00015 -0.00013 0.00002 0.00002 0.00002 0.00001 0.00001 0.00014 0.00003 0.00001 -0.00005 -0.00005 -0.00008 0.00008 -0.00008 0.00008 -0.00001 0.00001 -0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 -0.00030 0.00017 0.00013 0.00007 -0.00013 -0.00010 0.00004 0.00006 0.00002 -0.00007 0.00004 -0.00046 0.00031 0.00015 0.00002 0.00002 -0.00004 -0.00018 0.00018 0.00000 -0.00001 0.00007 0.00007 -0.00003 -0.00003 -0.00006 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00004 -0.00006 0.00001 -0.00003 -0.00005 0.00007 -0.00003 -0.00005 0.00007 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00006 0.00006 -0.00006 0.00005 0.00005 0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00003 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00092 -0.00038 -0.00011 -0.00030 0.00084 -0.00013 -0.00024 0.00125 -0.00044 0.00013 -0.00007 -0.00007 -0.00062 -0.00003 0.00004 0.00019 0.00019 0.00022 -0.00030 0.00022 -0.00030 -0.00028 -0.00003 0.00003 -0.00016 -0.00010 -0.00016 -0.00010 -0.00017 -0.00080 -0.00031 0.00111 0.00096 0.00003 0.00019 -0.00033 0.00014 -0.00052 -0.00026 0.00078 0.00073 0.00017 -0.00090 -0.00011 -0.00010 0.00023 0.00046 0.00014 -0.00060 0.00083 0.00016 0.00019 -0.00046 -0.00048 -0.00024 -0.00021 0.00013 0.00007 -0.00020 0.00013 0.00007 -0.00025 -0.00061 0.00086 0.00051 -0.00100 0.00049 0.00009 0.00011 -0.00019 0.00009 0.00011 -0.00019 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00016 0.00000 -0.00018 0.00018 0.00022 0.00014 0.00020 0.00024 0.00016 0.00021 0.00007 -0.00020 0.00002 0.00001 -0.00002 -0.00030 -0.00016 -0.00015 -0.00001 0.00027 0.00009 0.00016 -0.00002 -0.00016 -0.00009 0.00000 0.00007 0.00073 -0.00029 0.00057 -0.00045 -0.00113 -0.00104 -0.00014 -0.00005 0.00113 0.00104 0.00014 0.00004 0.00003 0.00004 -0.00004 -0.00003 0.00006 0.00003 -0.00003 -0.00006 -0.00006 -0.00003 0.00004 0.00006 -0.00003 0.00000 -0.00005 -0.00002 0.00002 -0.00003 0.00005 0.00000 -0.00002 0.00003 -0.00005 0.00000 0.00119 -0.00047 0.00010 -0.00014 0.00054 0.00002 -0.00037 0.00126 -0.00042 0.00015 -0.00006 -0.00005 -0.00048 -0.00001 0.00005 0.00013 0.00014 0.00014 -0.00022 0.00014 -0.00022 -0.00029 -0.00001 -0.00001 -0.00012 -0.00007 -0.00012 -0.00007 -0.00014 -0.00109 -0.00014 0.00123 0.00103 -0.00010 0.00008 -0.00029 0.00020 -0.00049 -0.00033 0.00082 0.00027 0.00048 -0.00075 -0.00010 -0.00009 0.00020 0.00029 0.00031 -0.00060 0.00082 0.00023 0.00025 -0.00049 -0.00050 -0.00030 -0.00017 0.00013 0.00003 -0.00017 0.00013 0.00003 -0.00020 -0.00065 0.00085 0.00056 -0.00106 0.00050 0.00006 0.00006 -0.00012 0.00006 0.00006 -0.00012 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00003 -0.00016 0.00001 -0.00019 0.00018 0.00021 0.00014 0.00020 0.00023 0.00017 0.00022 0.00008 -0.00021 0.00002 0.00001 -0.00002 -0.00032 -0.00016 -0.00016 -0.00001 0.00028 0.00009 0.00017 -0.00003 -0.00017 -0.00010 0.00000 0.00007 0.00067 -0.00023 0.00050 -0.00040 -0.00108 -0.00099 -0.00020 -0.00010 0.00108 0.00098 0.00020 0.00010 0.00003 0.00004 -0.00004 -0.00003 0.00010 0.00005 0.00000 -0.00005 -0.00010 -0.00005 0.00000 0.00005 -0.00004 0.00000 -0.00005 -0.00002 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00004 -0.00005 0.00000 2.64496 2.61964 2.75939 2.58324 2.57157 2.57167 2.72618 2.72165 2.67944 2.81439 2.68161 2.68161 2.66274 2.06914 2.08114 2.08441 2.08435 2.67036 2.07062 2.67036 2.07062 2.70256 2.06757 2.07068 2.67237 2.07066 2.67237 2.07066 2.07083 1.94511 2.10799 2.23008 1.85638 1.99076 1.83784 2.39815 2.04720 1.92714 2.12569 2.23035 2.21171 1.85831 2.21317 2.10349 2.10350 2.07601 2.04507 2.11755 2.12057 1.87674 1.92737 1.92716 1.91509 1.91527 1.90214 2.10383 2.08258 2.09674 2.10383 2.08258 2.09674 2.10099 2.10934 2.07286 2.16919 2.01891 2.09509 2.09696 2.09063 2.09559 2.09696 2.09063 2.09559 2.08877 2.09720 2.09720 0.00003 3.14126 -3.14155 -0.00013 0.00043 -3.14134 3.13954 -1.05456 1.05036 -0.00247 2.08661 -2.09165 0.00009 3.14155 3.14140 0.00002 0.00001 -3.14159 -0.00017 3.14157 3.14146 0.00001 0.00018 -3.14159 -3.14144 -0.00002 3.14155 -0.00001 -0.00001 -3.14157 -1.58077 1.58172 1.56066 -1.56004 -3.12351 0.02681 -0.00248 -3.13535 3.12351 -0.02681 0.00248 3.13535 0.00003 -3.14156 -3.14159 0.00000 0.00214 -3.13632 3.13494 -0.00352 -0.00214 3.13631 -3.13493 0.00352 -0.00004 3.14156 3.14156 -0.00003 -0.00175 -3.14100 3.13670 -0.00255 0.00175 3.14099 -3.13669 0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000481 0.000097 0.005768 0.001221 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.270075e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 2 6 9 5 6 13 5 6 8 7 10 11 12 17 18 19 20 14 21 15 22 13 23 24 16 25 16 26 27 1.399 1.3865 1.4602 1.3671 1.3605 1.3609 1.4428 1.4396 1.4181 1.4892 1.4191 1.4191 1.4093 1.0949 1.1013 1.103 1.1029 1.413 1.0958 1.413 1.0958 1.4303 1.0941 1.0958 1.4142 1.0958 1.4142 1.0958 1.0959 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 2 2 6 1 6 5 5 6 2 2 4 1 1 3 5 5 10 4 4 12 1 1 1 18 18 19 7 7 14 7 7 15 8 8 13 3 3 12 10 10 16 11 11 16 14 14 15 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 9 9 5 13 6 8 8 4 7 7 3 4 4 10 11 11 12 17 17 18 19 20 19 20 20 14 21 21 15 22 22 13 23 23 12 24 24 16 25 25 16 26 26 15 27 27 111.5095 120.7867 127.7038 106.3037 114.0676 105.2954 137.4203 117.2842 110.4453 121.8118 127.7429 126.7062 106.446 126.8478 120.5268 120.5266 118.9351 117.1576 121.3086 121.5338 107.4826 110.4172 110.4035 109.7548 109.7659 109.0023 120.5504 119.3153 120.1325 120.5504 119.3154 120.1324 120.3893 120.8934 118.7173 124.2534 115.7354 120.0112 120.1434 119.7806 120.0757 120.1434 119.7806 120.0757 119.677 120.1615 120.1615 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = -0.0003|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 2 2 9 9 2 2 2 6 6 6 1 1 13 13 6 6 6 6 8 8 5 5 8 8 5 5 6 6 2 2 4 4 5 5 11 11 5 5 10 10 4 4 17 17 7 7 21 21 7 7 22 22 8 8 23 23 10 10 25 25 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 2 2 6 6 6 6 9 9 9 9 9 9 5 5 6 6 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 5 5 3 4 3 4 18 19 20 18 19 20 4 7 1 4 12 24 2 7 2 7 1 3 1 3 12 17 12 17 10 11 10 11 14 21 14 21 15 22 15 22 13 23 13 23 16 25 16 25 16 26 16 26 3 24 3 24 15 27 15 27 14 27 14 0.0033 179.9818 -179.9992 0.0017 0.0243 -179.9749 179.8723 -60.4341 60.1731 -0.153 119.5405 -119.8522 -0.0071 179.993 180.0011 0.0 0.0 -179.9987 0.0081 180.008 180.0015 0.0014 -0.0058 -180.0049 -180.0007 0.0002 180.0068 0.0047 -0.0004 -180.0025 -90.6099 90.6387 89.3902 -89.3611 -178.902 1.5924 -0.131 -179.6366 178.9019 -1.5925 0.1309 179.6365 0.0004 -180.0007 -179.9975 0.0014 0.1171 -179.7006 179.6186 -0.1991 -0.1168 179.7006 -179.6184 0.199 -0.0002 179.9984 180.0009 -0.0005 -0.1005 -179.9633 179.7167 -0.1461 0.1003 179.9632 -179.7165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.15919999999994 AuxInfo=1/0/N:9,16,14,15,12,10,11,8,13,7,4,5,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s5;s4;s1;s7;s7;s8;s3s12;s10;s11;s14s15;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.366261 0.000000 2.505946 3.619845 0.000000 2.272018 2.293634 2.501663 0.000000 2.205060 1.359568 3.626388 1.442361 0.000000 1.399057 2.280241 1.377382 1.443876 2.289494 0.000000 3.616304 2.489503 5.015193 2.601522 1.467527 3.723502 0.000000 3.590601 3.689659 2.891783 1.406670 2.652270 2.441687 3.359333 0.000000 1.468545 2.472062 3.162421 3.710828 3.604406 2.572736 4.934203 4.963287 0.000000 4.471316 3.358367 5.816820 3.460356 2.484381 4.577314 1.403105 4.032517 5.724742 0.000000 4.471419 3.358456 5.816842 3.460356 2.484384 4.577315 1.403107 4.032531 5.724568 2.433841 0.000000 4.100408 4.595521 2.452873 2.386978 3.809650 2.724663 4.704901 1.382299 5.257796 5.357684 5.357698 0.000000 3.639579 4.527221 1.340642 2.761620 4.150927 2.287090 5.351167 2.441922 4.479903 6.083858 6.083882 1.430813 0.000000 5.813024 4.627362 7.151420 4.725230 3.763639 5.922505 2.420877 5.112388 7.043081 1.397398 2.801935 6.461912 7.327586 0.000000 5.813103 4.627425 7.151438 4.725230 3.763640 5.922506 2.420877 5.112400 7.042939 2.801934 1.397398 6.461924 7.327606 2.423377 0.000000 6.379560 5.146650 7.732951 5.244632 4.262159 6.491677 2.794745 5.574179 7.617834 2.423931 2.423931 6.948206 7.876014 1.398818 1.398818 0.000000 4.441053 4.259632 3.981516 2.169037 3.011373 3.439806 3.224605 1.089733 5.872581 3.738607 3.738603 2.168497 3.445522 4.588221 4.588219 4.958281 0.000000 2.117370 3.376718 2.760932 4.066000 4.314956 2.696845 5.733256 5.126873 1.107446 6.531459 6.532408 5.123961 4.094055 7.888463 7.889245 8.486937 6.136454 0.000000 2.127979 2.798573 3.913943 4.296180 4.008779 3.286724 5.217323 5.576905 1.106178 6.143463 5.777122 5.938184 5.202486 7.375577 7.074666 7.782761 6.433350 1.799955 0.000000 2.127933 2.796498 3.917447 4.297306 4.008027 3.288790 5.215841 5.578779 1.106181 5.776294 6.141005 5.941132 5.206112 7.073367 7.372936 7.780637 6.434789 1.800003 1.790052 0.000000 4.336686 3.394598 5.595650 3.488864 2.697381 4.434255 2.163330 4.082996 5.511936 1.089050 3.419176 5.280394 5.895582 2.163312 3.890950 3.413108 3.936045 6.260946 6.090383 5.417584 0.000000 4.336876 3.394755 5.595692 3.488864 2.697386 4.434257 2.163332 4.083020 5.511615 3.419175 1.089049 5.280418 5.895626 3.890949 2.163311 3.413108 3.936036 6.262702 5.417420 6.087525 4.316113 0.000000 5.187321 5.644172 3.404220 3.387456 4.764921 3.809398 5.492368 2.152858 6.327832 6.053188 6.053191 1.086913 2.172577 7.034974 7.034978 7.477161 2.520561 6.137563 7.003528 7.006688 5.993051 5.993056 0.000000 4.555998 5.553228 2.071887 3.859701 5.244460 3.278777 6.446639 3.428396 5.187170 7.154629 7.154655 2.191490 1.098134 8.388327 8.388350 8.941377 4.347928 4.603074 5.902024 5.906171 6.925741 6.925788 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1.13836 1.14338 1.16215 1.17469 1.18910 1.22992 1.25840 1.31387 1.36319 1.40117 1.45975 1.50460 1.52262 22.27302 22.42695 22.49840 22.53936 22.55487 22.56085 22.58689 22.62333 22.66461 22.68035 22.70699 22.75919 22.79479 31.45233 31.52143 31.55225 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 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6.155666 1.094117 2.178679 7.170128 7.169792 7.629391 2.543739 6.055476 6.973684 6.976152 6.082262 6.081564 0.000000 4.520522 5.568650 2.085095 3.876036 5.256699 3.269427 6.497400 3.453722 5.124968 7.230275 7.230156 2.194125 1.095760 8.491212 8.491109 9.059506 4.371979 4.490629 5.831325 5.834640 6.992740 6.992524 2.504084 0.000000 6.655389 5.482717 7.954922 5.606962 4.700022 6.763023 3.449252 5.945545 7.827136 2.176105 3.919763 7.271426 8.131599 1.095780 3.440016 2.180362 5.416339 8.636304 8.224329 7.732950 2.507390 5.015577 7.806689 9.168069 0.000000 6.655621 5.482946 7.954933 5.606733 4.700019 6.763047 3.449251 5.945050 7.827277 3.919763 2.176105 7.271002 8.131409 3.440016 1.095780 2.180362 5.415614 8.637650 7.734528 8.221828 5.015577 2.507388 7.806141 9.167901 4.347962 0.000000 7.546328 6.271227 8.896457 6.402971 5.429485 7.660711 3.940411 6.673443 8.753973 3.443707 3.443707 8.064655 9.028969 2.181386 2.181386 1.095906 6.001842 9.611116 8.884969 8.882697 4.349771 4.349770 8.544008 10.087601 2.513991 2.513991 0.000000 1.0725665 0.3321115 0.2795025 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= 178 178 178 178 179 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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= 7021 NPrTT= 36415 LenC2= 6418 LenP2D= 21769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.15D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.124244984924 -665.150227276772 -0.025982291848 -665.269426766784 -0.119199490012 -664.943091026308 0.326335740476 -665.298419670917 -0.355328644608 -665.329027389566 -0.030607718649 -665.329789334265 -0.000761944700 -665.329870109103 -0.000080774837 -665.329875592304 -0.000005483201 -665.329877767506 -0.000002175203 -665.329801284784 0.000076482722 -665.329801521741 -0.000000236957 -665.329801493116 0.000000028625 -665.329801680051 -0.000000186935 -665.329801686802 -0.000000006751 -665.329801687927 -0.000000001125 -665.329801688002 -0.000000000075 -665.329801688013 -0.000000000011 -665.329801688024 -0.000000000012 -665.329801688 19 6.624450921924e+02 -3.512440753693e+03 1.201814145654e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.72921958e-01 -5.30153013e-01 2.80369996e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 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 -0.028343356 -0.009139991 -0.000001170 0.020456338 0.011292241 0.000004236 0.009972226 0.025506215 -0.000001031 -0.003000831 0.016566346 0.000005679 -0.014601148 -0.004232788 -0.000005669 -0.005415770 -0.007487096 -0.000017879 -0.007430996 0.005362604 -0.000000425 0.016973040 0.000610542 0.000004743 -0.000823727 0.002955804 -0.000010340 -0.001311338 -0.000197173 -0.005105806 -0.001312755 -0.000196538 0.005103458 -0.016551086 -0.006259785 0.000000695 -0.003487333 -0.013961415 0.000003765 0.005433274 -0.001229186 -0.009651294 0.005433732 -0.001227811 0.009651308 0.010137624 -0.002336134 0.000000439 0.002391309 -0.003348189 -0.000001161 0.005381642 -0.003101570 0.000012202 0.000789192 -0.002150902 -0.000714821 0.000796486 -0.002180324 0.000724176 -0.002519047 0.000568598 -0.003209571 -0.002519395 0.000569413 0.003210220 -0.001404348 -0.004827251 -0.000000627 0.000895621 0.000582182 -0.000001071 0.002553052 -0.000494122 -0.004051719 0.002552831 -0.000493256 0.004051641 0.004954763 -0.001150413 0.000000020 0.028343356 0.007283394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.334430875443 -665.334478012944 -0.000047137502 -665.334449626561 0.000028386383 -665.334485262381 -0.000035635819 -665.334486311992 -0.000001049611 -665.334486351119 -0.000000039127 -665.334486362342 -0.000000011223 -665.334486362761 -0.000000000419 -665.334486362790 -0.000000000029 -665.334486362821 -0.000000000031 -665.334486363 10 6.620403539017e+02 -3.499364348929e+03 1.195521339191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.073581 -14.032832 -14.009993 -9.971908 -9.944683 -9.939335 -9.933397 -9.931709 -9.923466 -9.922396 -9.917958 -9.910657 -9.910141 -9.910062 -9.909796 -9.909779 -0.968931 -0.872547 -0.794464 -0.771868 -0.734821 -0.709628 -0.691427 -0.677429 -0.636883 -0.598785 -0.575721 -0.551196 -0.548334 -0.516623 -0.483728 -0.464774 -0.455703 -0.437938 -0.431547 -0.412954 -0.405488 -0.400162 -0.381607 -0.376103 -0.370868 -0.369311 -0.354496 -0.349073 -0.325305 -0.323883 -0.310360 -0.304578 -0.279213 -0.245894 -0.231897 -0.231014 -0.227862 -0.217332 -0.206948 -0.082405 -0.044184 -0.042365 -0.030040 -0.003930 0.082436 0.091132 0.093052 0.096640 0.102246 0.110560 0.121404 0.125213 0.129818 0.135120 0.140581 0.145161 0.155850 0.159610 0.172377 0.175794 0.186787 0.198981 0.203910 0.210117 0.212901 0.225539 0.227089 0.244230 0.256996 0.257666 0.270767 0.272380 0.282898 0.286224 0.295105 0.299226 0.311158 0.318344 0.325525 0.346046 0.346174 0.352064 0.355051 0.362545 0.366988 0.369585 0.372473 0.379801 0.392142 0.404834 0.409549 0.413084 0.422931 0.432698 0.436670 0.444478 0.461210 0.468660 0.475679 0.483689 0.502230 0.508923 0.515212 0.519287 0.542778 0.578731 0.592773 0.595396 0.601410 0.614383 0.625308 0.628830 0.643010 0.648539 0.673182 0.681491 0.689115 0.719736 0.732939 0.740254 0.757533 0.837157 0.847456 0.877566 0.906155 0.918441 0.925837 0.934901 0.940522 0.979869 0.996849 1.035039 1.039365 1.064584 1.089960 1.098132 1.120477 1.139622 1.142423 1.156002 1.171900 1.184757 1.223727 1.252541 1.306651 1.359585 1.402233 1.455235 1.497416 1.519613 22.272447 22.426397 22.489118 22.543147 22.549037 22.558429 22.585622 22.619889 22.655386 22.667877 22.690752 22.749382 22.774929 31.463002 31.516583 31.546872 22.045223 22.047894 22.046416 15.952639 15.956278 15.952453 15.956975 15.955026 15.951960 15.954342 15.955657 15.956206 15.954000 15.956566 15.955804 15.955325 1.890091 1.903220 1.690783 1.605467 1.824504 1.753891 1.602055 1.609292 1.683812 1.701979 1.618319 1.599451 1.451002 1.440732 1.333684 1.408780 1.290423 1.457438 1.139692 1.478183 1.333504 1.399722 1.276237 1.182511 1.330017 1.076342 1.337820 1.436087 1.004587 1.303250 1.478592 1.352607 1.272260 1.964893 1.279185 1.337865 1.246251 1.756875 1.616011 1.704392 1.467861 1.394217 1.658467 1.898743 1.860299 1.260386 1.622542 1.943278 1.325342 1.211796 1.204856 1.460381 1.159287 1.371042 1.168254 1.374595 1.324754 1.627817 0.906849 1.150240 1.269068 1.118822 1.565717 0.889230 1.480020 1.278749 1.400848 1.398829 1.173142 1.593266 2.193524 1.272128 1.670872 1.460565 1.687678 1.258395 1.941054 1.992498 1.300140 1.727420 1.362772 1.939790 2.054168 1.988278 1.210162 1.672864 1.524316 1.986890 1.646703 2.085809 1.814882 2.284544 2.213055 1.912830 1.817822 2.455534 2.415396 1.719731 2.213411 2.116364 1.558895 2.728468 1.980654 1.995498 2.248208 2.505397 2.434100 2.162083 2.250265 3.070857 2.184657 1.922231 2.283480 2.172554 1.978146 2.134613 2.283849 2.943215 2.141271 2.631775 2.202860 2.702247 2.557430 2.980285 2.921298 2.971610 2.842299 2.864493 2.929856 2.768545 2.767965 3.072167 2.839943 2.533320 2.840637 2.708959 2.703282 2.783211 2.602430 2.528544 2.704739 2.947101 2.707995 2.744669 2.656890 3.491589 3.681127 3.759671 3.312687 3.804488 57.412271 57.404838 57.411694 57.393215 57.406455 57.405184 57.404082 57.406322 57.396740 57.395300 57.391026 57.383555 57.382166 80.087611 80.059864 80.059284 6.620403539017D+02 PT761.100S 2018-03-25T18:22:22.000+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 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 -0.149992 -0.017697 0.008849 0.119384 -0.057709 -0.006968 0.378722 -0.324247 -0.610629 -0.398069 -0.398072 -0.176443 -0.355435 -0.223111 -0.223112 -0.242386 0.259480 0.258368 0.244902 0.244950 0.250728 0.250725 0.231647 0.237879 0.232233 0.232233 0.233770 0.00000 -9.93934 -9.93340 -9.93171 -9.92347 -9.92240 -9.91796 -9.91066 -9.91014 -9.91006 -9.90980 -9.90978 -0.96893 -0.87255 -0.79446 -0.77187 -0.73482 -0.70963 -0.69143 -0.67743 -0.63688 -0.59879 -0.57572 -0.55120 -0.54833 -0.51662 -0.48373 -0.46477 -0.45570 -0.43794 -0.43155 -0.41295 -0.40549 -0.40016 -0.38161 -0.37610 -0.37087 -0.36931 -0.35450 -0.34907 -0.32531 -0.32388 -0.31036 -0.30458 -0.27921 -0.24589 -0.23190 -0.23101 -0.22786 -0.21733 -0.20695 -0.08241 -0.04418 -0.04237 -0.03004 -0.00393 0.08244 0.09113 0.09305 0.09664 0.10225 0.11056 0.12140 0.12521 0.12982 0.13512 0.14058 0.14516 0.15585 0.15961 0.17238 0.17579 0.18679 0.19898 0.20391 0.21012 0.21290 0.22554 0.22709 0.24423 0.25700 0.25767 0.27077 0.27238 0.28290 0.28622 0.29510 0.29923 0.31116 0.31834 0.32552 0.34605 0.34617 0.35206 0.35505 0.36255 0.36699 0.36958 0.37247 0.37980 0.39214 0.40483 0.40955 0.41308 0.42293 0.43270 0.43667 0.44448 0.46121 0.46866 0.47568 0.48369 0.50223 0.50892 0.51521 0.51929 0.54278 0.57873 0.59277 0.59540 0.60141 0.61438 0.62531 0.62883 0.64301 0.64854 0.67318 0.68149 0.68911 0.71974 0.73294 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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 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 -0.169210 -0.025209 -0.009469 0.126142 -0.048490 0.026112 0.365990 -0.328093 -0.613331 -0.386958 -0.386974 -0.171712 -0.348874 -0.220436 -0.220433 -0.238123 0.257071 0.260317 0.244188 0.244235 0.244306 0.244303 0.228045 0.240053 0.228247 0.228247 0.230055 0.00000 1.55366738e-01 -5.97623911e-01 1.83143206e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3949 -1.5190 0.0005 1.5695 -86.0443 -86.9320 -88.8957 -3.7164 -0.0011 -0.0023 1.2464 0.3587 -1.6051 -3.7164 -0.0011 -0.0023 55.2230 -7.0066 -0.0231 -46.9740 -17.4480 -0.0114 20.9201 4.7164 -0.0081 -0.0039 -3679.6442 -1021.3392 -328.3179 31.5379 0.0482 19.8119 0.0131 0.0213 0.0752 -778.0842 -677.0515 -259.7887 0.0042 -0.0020 -4.9023 0 -665.3344864 5.72E-9 1.614E-4 0.9266363,0.2666809,-1.1933172,-2.7630509,-0.0008473,-0.0017299 C01 [X(C13H11N3)] 0.1553667 -0.5976239 0.0001831 @ -0.000656020 0.000033869 0.000000042 0.000178472 -0.000401029 -0.000007485 -0.000392642 -0.000347119 0.000001985 0.000257170 -0.000342530 -0.000012800 0.000117699 -0.000042978 0.000012537 0.000176769 0.000726287 0.000011049 0.000178209 -0.000032315 0.000001454 -0.000230349 0.000123806 -0.000004515 0.000148584 -0.000149205 -0.000001009 -0.000187763 0.000051288 -0.000113581 -0.000187283 0.000047969 0.000113675 0.000111295 -0.000009847 0.000001657 0.000301230 0.000110228 -0.000003037 0.000097565 -0.000002382 0.000032962 0.000097693 -0.000002609 -0.000032756 0.000018171 0.000000518 -0.000000005 -0.000013857 -0.000044308 0.000000718 -0.000049104 0.000107234 0.000000364 -0.000042744 0.000059209 0.000026780 -0.000047171 0.000060178 -0.000029357 0.000043267 -0.000020560 0.000066836 0.000043351 -0.000020419 -0.000066710 0.000107070 -0.000017569 0.000001006 -0.000041170 0.000094246 0.000000125 0.000007885 0.000001841 0.000025906 0.000008009 0.000001949 -0.000025859 -0.000044337 0.000014250 0.000000019 198.15919999999994 AuxInfo=1/0/N:9,16,14,15,12,10,11,8,13,7,4,5,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s5;s4;s1;s7;s7;s8;s3s12;s10;s11;s14s15;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000278159 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C13H11N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 198.15919999999994 0 1 AuxInfo=1/0/N:9,16,14,15,12,10,11,8,13,7,4,5,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s5;s4;s1;s7;s7;s8;s3s12;s10;s11;s14s15;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12660.inp" -scrdir="/scratch/" chk=000278159-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 000278159 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 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 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 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 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| 0.000753 0.000169 0.008454 0.002248 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.740144e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 976.4681311484 182 428 182 55 55 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 27 27 27 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 0 198.15919999999994 AuxInfo=1/0/N:9,16,14,15,12,10,11,8,13,7,4,5,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s5;s4;s1;s7;s7;s8;s3s12;s10;s11;s14s15;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.399024 0.000000 2.455291 3.616886 0.000000 2.263828 2.308378 2.504492 0.000000 2.213583 1.367063 3.619610 1.442827 0.000000 1.386505 2.302630 1.360528 1.439569 2.291275 0.000000 3.644082 2.496600 5.039535 2.632504 1.489230 3.749812 0.000000 3.587472 3.715967 2.910604 1.418121 2.665720 2.440303 3.405619 0.000000 1.460153 2.486060 3.093379 3.694753 3.603964 2.555530 4.950945 4.949740 0.000000 4.521325 3.385671 5.865228 3.512017 2.525565 4.625707 1.419075 4.097969 5.764002 0.000000 4.521517 3.385879 5.865238 3.511812 2.525562 4.625727 1.419075 4.097566 5.764110 2.444617 0.000000 4.089836 4.631028 2.467544 2.412817 3.838201 2.721412 4.773252 1.409311 5.228781 5.448145 5.447828 0.000000 3.615630 4.551196 1.360864 2.780281 4.167222 2.283225 5.403017 2.463994 4.435414 6.159119 6.158979 1.430286 0.000000 5.879429 4.668651 7.221117 4.797887 3.823819 5.988970 2.459440 5.203366 7.097796 1.413018 2.823995 6.580763 7.427710 0.000000 5.879578 4.668803 7.221125 4.797737 3.823817 5.988986 2.459440 5.203047 7.097885 2.823995 1.413019 6.580500 7.427594 2.445507 0.000000 6.456512 5.197027 7.815216 5.329454 4.333588 6.569361 2.844505 5.679028 7.682642 2.450230 2.450229 7.082505 7.990301 1.414222 1.414221 0.000000 4.459731 4.306990 4.005496 2.196302 3.049784 3.451445 3.297583 1.094942 5.879897 3.826712 3.826137 2.190698 3.466381 4.704582 4.704112 5.089568 0.000000 2.076290 3.370180 2.647550 4.008850 4.280624 2.639360 5.720231 5.064624 1.101264 6.542469 6.543469 5.038987 3.997765 7.915851 7.916678 8.524574 6.090742 0.000000 2.114755 2.801018 3.838615 4.273328 4.002541 3.262135 5.227095 5.557398 1.102951 6.175947 5.809255 5.903373 5.150735 7.424146 7.121901 7.840543 6.436717 1.802878 0.000000 2.114560 2.799036 3.841341 4.274015 4.001609 3.263594 5.225507 5.558750 1.102919 5.807857 6.173870 5.905656 5.153595 7.120162 7.421845 7.838391 6.437709 1.802975 1.795859 0.000000 4.384575 3.422918 5.639516 3.533386 2.731910 4.479410 2.176565 4.137883 5.550830 1.095844 3.436548 5.359106 5.962857 2.179939 3.919820 3.443635 4.008404 6.272375 6.123349 5.448321 0.000000 4.384928 3.423284 5.639536 3.533027 2.731907 4.479449 2.176565 4.137176 5.551029 3.436549 1.095844 5.358536 5.962602 3.919820 2.179939 3.443634 4.007431 6.274227 5.449176 6.121225 4.339736 0.000000 5.183927 5.688098 3.428366 3.420346 4.802906 3.813360 5.572920 2.183267 6.303821 6.156055 6.155666 1.094116 2.178679 7.170128 7.169792 7.629391 2.543739 6.055476 6.973684 6.976152 6.082261 6.081564 0.000000 4.520522 5.568650 2.085096 3.876036 5.256700 3.269427 6.497400 3.453723 5.124969 7.230275 7.230156 2.194125 1.095760 8.491212 8.491110 9.059507 4.371979 4.490630 5.831325 5.834640 6.992740 6.992524 2.504085 0.000000 6.655388 5.482718 7.954922 5.606962 4.700022 6.763023 3.449252 5.945545 7.827136 2.176105 3.919762 7.271426 8.131598 1.095780 3.440015 2.180362 5.416339 8.636304 8.224329 7.732950 2.507390 5.015577 7.806688 9.168069 0.000000 6.655621 5.482946 7.954934 5.606733 4.700019 6.763047 3.449251 5.945050 7.827277 3.919762 2.176105 7.271003 8.131409 3.440016 1.095780 2.180361 5.415615 8.637650 7.734527 8.221828 5.015576 2.507389 7.806141 9.167902 4.347962 0.000000 7.546328 6.271228 8.896457 6.402971 5.429485 7.660712 3.940411 6.673444 8.753974 3.443707 3.443707 8.064656 9.028969 2.181387 2.181386 1.095906 6.001843 9.611116 8.884969 8.882698 4.349771 4.349771 8.544008 10.087602 2.513991 2.513991 0.000000 C13H11N3 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 0 198.15919999999994 AuxInfo=1/0/N:9,16,14,15,12,10,11,8,13,7,4,5,6,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.2/rA:27NN2N2C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;;;s2s4;s1s3s4;s5;s4;s1;s7;s7;s8;s3s12;s10;s11;s14s15;s8;s9;s9;s9;s10;s11;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0725663 0.3321115 0.2795024 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= 7021 NPrTT= 36415 LenC2= 6418 LenP2D= 21769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 1.15D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 178 178 178 178 179 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -665.145075181646 -665.173985014730 -0.028909833084 -665.275983583451 -0.101998568721 -664.991420026591 0.284563556860 -665.307641665922 -0.316221639330 -665.333575536852 -0.025933870930 -665.334464873938 -0.000889337086 -665.334564620701 -0.000099746763 -665.334571230282 -0.000006609581 -665.334573201415 -0.000001971134 -665.334509160045 0.000064041371 -665.334509418317 -0.000000258272 -665.334509379836 0.000000038481 -665.334509607087 -0.000000227251 -665.334509615906 -0.000000008819 -665.334509617235 -0.000000001329 -665.334509617367 -0.000000000132 -665.334509617362 0.000000000005 -665.334509617368 -0.000000000006 -665.334509617 19 6.620401940418e+02 -3.499363932927e+03 1.195521098119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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= 16653 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.32D-15 1.19D-09 XBig12= 4.22D+02 8.50D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.32D-15 1.19D-09 XBig12= 1.55D+02 2.19D+00. 81 vectors produced by pass 2 Test12= 8.32D-15 1.19D-09 XBig12= 6.91D-01 7.73D-02. 81 vectors produced by pass 3 Test12= 8.32D-15 1.19D-09 XBig12= 4.27D-04 2.03D-03. 64 vectors produced by pass 4 Test12= 8.32D-15 1.19D-09 XBig12= 1.07D-07 4.12D-05. 14 vectors produced by pass 5 Test12= 8.32D-15 1.19D-09 XBig12= 9.84D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 8.32D-15 1.19D-09 XBig12= 1.89D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 404 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.233 -1.882 147.505 -0.004 0.008 108.780 387.207 -1.816 309.809 0.001 0.030 211.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1450S 2018-03-25T18:28:38.000+02:00 -14.07358 -14.03284 -14.01000 -9.97191 -9.94469 -9.93934 -9.93340 -9.93171 -9.92347 -9.92240 -9.91796 -9.91066 -9.91014 -9.91006 -9.90980 -9.90978 -0.96893 -0.87255 -0.79447 -0.77187 -0.73482 -0.70963 -0.69143 -0.67743 -0.63688 -0.59879 -0.57572 -0.55120 -0.54833 -0.51663 -0.48373 -0.46478 -0.45570 -0.43794 -0.43155 -0.41295 -0.40549 -0.40016 -0.38161 -0.37610 -0.37087 -0.36931 -0.35450 -0.34908 -0.32531 -0.32389 -0.31036 -0.30458 -0.27921 -0.24590 -0.23190 -0.23101 -0.22786 -0.21734 -0.20695 -0.08241 -0.04418 -0.04236 -0.03004 -0.00393 0.08243 0.09113 0.09305 0.09664 0.10224 0.11056 0.12140 0.12520 0.12982 0.13512 0.14058 0.14516 0.15585 0.15961 0.17236 0.17578 0.18678 0.19898 0.20391 0.21011 0.21289 0.22553 0.22709 0.24423 0.25701 0.25766 0.27076 0.27239 0.28290 0.28621 0.29510 0.29924 0.31115 0.31834 0.32552 0.34603 0.34617 0.35205 0.35505 0.36254 0.36698 0.36958 0.37247 0.37979 0.39213 0.40483 0.40956 0.41307 0.42292 0.43269 0.43667 0.44447 0.46120 0.46866 0.47567 0.48368 0.50222 0.50892 0.51520 0.51927 0.54277 0.57872 0.59277 0.59539 0.60141 0.61438 0.62530 0.62883 0.64300 0.64853 0.67317 0.68150 0.68912 0.71974 0.73295 0.74025 0.75753 0.83716 0.84746 0.87757 0.90615 0.91844 0.92584 0.93491 0.94052 0.97987 0.99684 1.03503 1.03937 1.06458 1.08996 1.09813 1.12046 1.13962 1.14242 1.15600 1.17190 1.18477 1.22374 1.25253 1.30665 1.35958 1.40223 1.45524 1.49742 1.51962 22.27244 22.42639 22.48911 22.54315 22.54904 22.55843 22.58562 22.61989 22.65538 22.66788 22.69075 22.74938 22.77493 31.46300 31.51658 31.54687 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 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 -0.169182 -0.025186 -0.009482 0.126155 -0.048471 0.026055 0.365920 -0.328113 -0.613362 -0.386927 -0.386943 -0.171752 -0.348793 -0.220432 -0.220428 -0.238109 0.257074 0.260329 0.244190 0.244237 0.244290 0.244287 0.228051 0.240050 0.228246 0.228245 0.230053 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 N N N C C C C C C C C C C C C C -0.169182 -0.025186 -0.009482 0.126155 -0.048471 0.026055 0.365920 -0.071040 0.135394 -0.142638 -0.142657 0.056298 -0.108743 0.007814 0.007817 -0.008057 0.00000 -1.78427079e-01 -5.91186843e-01 -1.82765049e-04 2.12233080e+02 -1.88215829e+00 1.47505412e+02 -3.75972520e-03 7.80090376e-03 1.08779818e+02 -51.0648 -9.9049 -0.0007 -0.0006 -0.0006 6.3700 7.0759 66.2074 66.3516 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -51.0141 66.2060 66.3239 89.1697 146.8762 211.9577 213.2615 234.1642 243.4648 305.9119 399.8794 424.6923 436.5192 462.7693 529.9957 576.3828 585.6798 603.7051 611.1562 659.1630 687.1133 703.8778 742.9322 772.1580 781.9304 786.4255 817.0022 854.3164 923.7375 934.8199 935.9770 976.8293 979.5739 988.1446 995.1566 998.4456 1023.7518 1029.5393 1076.9601 1090.9531 1128.3417 1132.0667 1172.3444 1187.1432 1190.5158 1216.7879 1268.5077 1310.8712 1315.9625 1362.3086 1369.7870 1383.3296 1397.2988 1428.4793 1428.5372 1452.6304 1465.4927 1467.8338 1495.8721 1515.0519 1545.8219 1584.2650 1596.5238 1618.8875 3002.3025 3093.7578 3123.4892 3123.8426 3130.8562 3136.1695 3142.2482 3148.6143 3151.6613 3165.4377 3173.5410 3.9276 4.9969 4.2995 1.1114 2.9164 5.0585 3.8922 5.1261 3.4301 5.9322 2.8259 5.9847 4.3479 3.8673 6.6606 3.8738 5.5867 4.6281 6.4577 6.3562 7.3591 1.6842 4.9935 3.6753 3.0067 2.1153 2.3037 1.2444 1.4962 4.5203 1.4081 1.3859 1.3554 5.8757 1.8916 2.0370 2.4288 2.1995 1.6039 2.7061 1.3054 1.6314 1.0534 1.1192 2.4672 2.9695 2.5953 1.3644 3.7706 2.3656 7.0067 3.7284 3.1271 1.4992 2.1986 2.3515 1.7234 1.0432 1.6148 3.9111 6.7425 6.0039 7.4163 6.5153 1.0330 1.1026 1.1014 1.0846 1.0879 1.0886 1.0927 1.0915 1.0970 1.1018 1.0991 0.0060 0.0129 0.0111 0.0052 0.0371 0.1339 0.1043 0.1656 0.1198 0.3271 0.2662 0.6360 0.4881 0.4880 1.1023 0.7582 1.1291 0.9938 1.4211 1.6272 2.0471 0.4916 1.6239 1.2911 1.0831 0.7708 0.9060 0.5351 0.7522 2.3274 0.7268 0.7792 0.7663 3.3803 1.1038 1.1964 1.4998 1.3736 1.0960 1.8976 0.9792 1.2318 0.8530 0.9293 2.0603 2.5903 2.4605 1.3813 3.8472 2.5867 7.7459 4.2036 3.5973 1.8024 2.6435 2.9235 2.1808 1.3242 2.1289 5.2894 9.4927 8.8785 11.1375 10.0605 5.4861 6.2176 6.3313 6.2358 6.2827 6.3085 6.3566 6.3752 6.4200 6.5047 6.5220 0.0101 0.5578 0.3792 0.6199 8.4030 0.1939 4.1268 0.7890 0.9304 3.5210 0.0052 0.1238 0.0000 5.5540 5.7482 1.8520 17.3430 6.4895 0.1232 6.1876 0.2224 55.9801 1.3436 16.2445 38.9805 39.1772 22.6126 0.0745 6.9800 29.0764 0.1145 0.0004 0.2435 1.9379 0.7477 0.4202 8.2738 4.3822 9.5622 6.9267 0.6058 0.2503 0.0070 1.7897 18.8946 21.2507 11.3391 0.3242 34.4738 27.6610 0.0422 11.4902 15.0901 2.5545 7.8659 34.4070 27.8087 15.8511 8.5031 21.4031 22.0939 1.3871 31.2780 0.7533 54.1340 19.1557 3.0124 1.2092 0.6556 10.0356 21.6809 9.7968 36.4509 21.3189 23.5410 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 0.00 0.00 0.07 0.00 0.00 0.09 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.11 -0.04 0.23 0.01 0.04 -0.23 0.01 0.00 0.00 -0.11 0.00 0.00 -0.07 -0.04 0.22 0.00 0.04 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.12 0.02 0.02 0.12 -0.02 -0.02 0.12 -0.07 0.40 0.00 0.07 -0.40 0.00 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