Gaussian 09 GINC-KIMIK2033 CBGUSER 000275484 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15479.inp" -scrdir="/scratch/" chk=000275484.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 000275484 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 5 10 5 11 4 6 17 18 6 19 7 8 9 12 20 13 21 15 22 23 16 24 25 14 26 14 27 34 28 29 30 31 32 33 35 36 37 38 39 40 1.4485 1.4525 1.4235 1.4616 1.3407 1.3037 1.4876 1.4975 1.5155 1.1111 1.4908 1.4042 1.4027 1.3965 1.0893 1.3977 1.0887 1.5182 1.1056 1.1033 1.5169 1.1044 1.1029 1.3994 1.0885 1.3983 1.0885 1.0877 1.095 1.0976 1.0985 1.0952 1.0991 1.0975 1.1132 1.0958 1.1075 1.1016 1.1052 1.1006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 4 3 3 17 1 1 1 2 2 6 3 3 5 6 6 8 7 7 12 7 7 13 1 1 1 15 15 22 2 2 2 16 16 24 8 8 14 9 9 14 12 12 13 10 10 10 28 28 29 11 11 11 31 31 32 4 4 4 35 35 36 4 4 4 38 38 39 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 6 17 18 18 2 6 19 6 19 19 5 7 7 8 9 9 12 20 20 13 21 21 15 22 23 22 23 23 16 24 25 24 25 25 14 26 26 14 27 27 13 34 34 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 115.2982 114.5209 128.7545 122.5008 110.5434 112.9226 103.7283 114.0323 107.1908 106.9659 110.9066 113.6004 132.5277 114.6622 112.8063 119.5439 120.4146 120.0394 119.7853 119.8422 120.3668 119.7889 119.7974 120.4074 104.2421 107.7254 109.3098 112.6253 112.6225 110.0125 103.8321 107.8821 108.6239 113.18 112.7563 110.1782 120.2277 119.838 119.9337 120.2262 119.8021 119.9715 119.9291 120.0126 120.0576 111.4008 111.2614 110.9389 108.3094 108.1105 106.6333 111.3968 110.961 111.3787 108.1566 108.1303 106.6246 108.8251 110.9401 113.0977 108.2141 105.9844 109.5501 108.0247 110.5011 113.0954 107.8302 109.3387 107.9236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 10 10 10 5 5 5 11 11 11 5 5 5 6 6 4 4 3 3 3 18 18 18 3 3 3 17 17 17 1 1 2 2 19 19 3 3 5 5 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 10 10 10 5 5 5 11 11 11 4 4 6 6 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 2 6 19 15 22 23 1 6 19 16 24 25 17 18 5 7 35 36 37 35 36 37 38 39 40 38 39 40 3 7 3 7 3 7 8 9 8 9 12 20 12 20 13 21 13 21 14 26 14 26 14 27 14 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 12 34 12 34 168.5007 52.5354 -74.1059 166.4694 -73.6753 45.8424 62.3001 -176.8472 -52.4719 176.4832 -63.1591 56.2611 24.9837 162.0319 -9.8903 170.8749 -69.1246 171.9256 48.3717 154.7242 35.7744 -87.7795 151.7491 34.0104 -87.0964 -66.8552 175.406 54.2992 55.8929 -124.8615 -58.1676 121.078 179.1199 -1.6345 118.0802 -62.4495 -61.308 118.1622 178.8986 -1.9688 -0.5736 178.5589 -178.9052 2.0006 0.5624 -178.5318 0.1104 179.8344 -179.0175 0.7064 -0.088 -179.8841 179.0006 -0.7954 177.8203 -61.2122 57.3269 61.3275 -177.705 -59.1659 -63.7961 57.1714 175.7104 -174.0365 -53.4722 65.1464 69.2566 -170.1792 -51.5606 -56.6536 63.9107 -177.4707 0.3632 -179.9498 -179.3605 0.3265 -0.3745 179.9386 179.4212 -0.2657 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10639 LenP2D= 33925. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.32D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00306 0.00528 0.00547 0.00624 0.00776 0.00881 0.00945 0.00999 0.01056 0.01360 0.01418 0.01878 0.02075 0.02091 0.02104 0.02106 0.02115 0.02120 0.02122 0.02190 0.02563 0.05355 0.05385 0.05630 0.05696 0.05701 0.05735 0.05743 0.05804 0.06673 0.07054 0.07140 0.07300 0.07383 0.07505 0.09859 0.10905 0.11118 0.11271 0.13532 0.13578 0.15327 0.15546 0.15924 0.15933 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16013 0.16019 0.16027 0.16053 0.16114 0.16266 0.19766 0.21619 0.21957 0.21970 0.22021 0.22208 0.23510 0.23767 0.24390 0.24507 0.24967 0.25085 0.25790 0.29654 0.30576 0.30670 0.31588 0.32142 0.32412 0.32828 0.32971 0.33082 0.33163 0.33217 0.33346 0.33387 0.33449 0.33547 0.33660 0.33792 0.33861 0.33960 0.33983 0.34109 0.34231 0.34260 0.34686 0.34891 0.34987 0.35006 0.35089 0.35699 0.36457 0.37555 0.37886 0.41630 0.41967 0.42304 0.45255 0.45506 0.45788 0.46150 0.51051 0.61137 0.98392 RFO step: Lambda=-1.01097648D-07. 1 2 3 0.00154072 0.00000199 0.00000000 0.00000210 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 2.82147 2.78781 2.72341 2.80593 2.55276 2.51990 2.80136 2.78687 2.88226 2.10654 2.82562 2.69362 2.69351 2.66964 2.07169 2.66209 2.06784 2.88887 2.09713 2.10253 2.88628 2.08982 2.10234 2.67018 2.07176 2.67696 2.07209 2.07073 2.08892 2.08608 2.08622 2.08916 2.08539 2.08618 2.07996 2.08427 2.09160 2.08933 2.07720 2.09765 1.96832 1.98130 2.26874 2.22632 1.97969 2.03189 1.87497 1.97061 1.84745 1.94402 1.92091 1.90328 2.25884 1.99057 2.03194 2.12215 2.10633 2.05463 2.11306 2.09578 2.07331 2.11464 2.06149 2.10704 1.87617 1.91502 1.91082 1.94074 1.93876 1.88239 1.87061 1.90396 1.89960 1.95518 1.94290 1.89065 2.10283 2.08633 2.09395 2.10305 2.08787 2.09224 2.07807 2.10231 2.10279 1.92444 1.93261 1.92995 1.89427 1.89123 1.89024 1.92492 1.93363 1.92948 1.89592 1.89029 1.88846 1.92566 1.88231 1.93477 1.92029 1.88658 1.91446 1.92483 1.88705 1.94640 1.91347 1.89266 1.89920 -2.89108 1.24189 -0.83908 3.03386 -1.13665 0.92603 1.12167 -2.99505 -0.88191 2.99848 -1.16434 0.89533 0.21154 3.01958 0.06252 3.13597 -1.01115 -3.10896 1.07815 2.47251 0.37470 -1.72137 2.40866 0.31672 -1.77057 -1.02696 -3.11889 1.07700 0.91328 -2.15883 -1.19812 2.01296 2.96165 -0.11046 2.66152 -0.46673 -0.53884 2.61610 -3.14104 -0.04910 -0.01242 3.07952 3.13855 0.00271 0.00981 -3.12604 0.00342 3.13120 -3.08914 0.03864 0.00183 3.13580 3.13752 -0.01169 3.13811 -1.04837 1.04690 1.04167 3.13838 -1.04953 -1.05494 1.04177 3.13704 -3.14025 -1.04050 1.05289 1.05511 -3.12833 -1.03493 -1.06484 1.03490 3.12830 0.00846 -3.13897 -3.11925 0.01649 -0.01107 3.13637 3.13816 0.00242 -0.00004 0.00000 -0.00006 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00012 -0.00003 0.00004 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00011 0.00003 0.00008 0.00002 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00001 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 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00004 0.00005 0.00008 -0.00017 -0.00017 -0.00005 -0.00002 0.00001 0.00008 -0.00005 -0.00005 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00006 0.00005 0.00006 0.00000 0.00001 -0.00008 0.00007 -0.00021 -0.00003 0.00011 0.00005 -0.00011 0.00023 -0.00010 -0.00009 0.00012 -0.00005 0.00006 -0.00012 0.00005 -0.00007 0.00006 0.00000 -0.00001 -0.00005 0.00005 -0.00001 0.00001 0.00000 0.00004 0.00001 -0.00005 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00008 -0.00003 -0.00003 -0.00003 0.00000 0.00005 -0.00008 0.00006 -0.00001 -0.00001 0.00000 0.00010 0.00008 0.00004 -0.00010 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0.00001 -0.00005 0.00005 -0.00006 0.00001 -0.00008 0.00001 0.00007 -0.00003 0.00011 0.00000 -0.00003 -0.00002 -0.00003 0.00008 -0.00011 0.00006 0.00000 -0.00001 -0.00002 0.00009 0.00006 0.00015 -0.00024 0.00010 -0.00016 0.00031 -0.00001 -0.00013 -0.00011 -0.00013 0.00006 -0.00062 -0.00035 -0.00068 0.00098 0.00096 0.00101 0.00053 0.00047 0.00077 -0.00029 -0.00032 -0.00026 -0.00195 -0.00014 0.00022 0.00080 0.00301 0.00320 0.00328 0.00109 0.00129 0.00136 -0.00436 -0.00440 -0.00440 -0.00271 -0.00275 -0.00274 0.00063 0.00005 0.00095 0.00037 0.00074 0.00016 0.00075 0.00067 0.00124 0.00116 -0.00012 -0.00017 -0.00005 -0.00009 0.00008 -0.00001 0.00000 -0.00008 0.00006 0.00009 0.00010 0.00013 0.00003 0.00003 0.00012 0.00012 -0.00023 -0.00022 -0.00019 -0.00018 -0.00016 -0.00013 -0.00035 -0.00034 -0.00030 0.00062 0.00060 0.00054 0.00067 0.00065 0.00059 0.00057 0.00055 0.00049 -0.00003 0.00001 -0.00006 -0.00001 -0.00001 -0.00006 -0.00002 -0.00006 2.82148 2.78782 2.72326 2.80593 2.55277 2.52006 2.80111 2.78671 2.88220 2.10650 2.82564 2.69374 2.69352 2.66959 2.07165 2.66207 2.06782 2.88882 2.09711 2.10253 2.88626 2.08984 2.10232 2.67018 2.07176 2.67693 2.07209 2.07072 2.08891 2.08608 2.08623 2.08915 2.08539 2.08618 2.07994 2.08433 2.09166 2.08943 2.07719 2.09762 1.96830 1.98135 2.26869 2.22659 1.97998 2.03183 1.87471 1.97078 1.84733 1.94387 1.92102 1.90353 2.25868 1.99050 2.03221 2.12226 2.10637 2.05449 2.11311 2.09588 2.07315 2.11471 2.06145 2.10701 1.87611 1.91500 1.91074 1.94077 1.93881 1.88249 1.87055 1.90395 1.89958 1.95519 1.94291 1.89072 2.10287 2.08634 2.09390 2.10310 2.08781 2.09225 2.07799 2.10232 2.10286 1.92441 1.93272 1.92995 1.89424 1.89121 1.89021 1.92500 1.93352 1.92954 1.89592 1.89028 1.88844 1.92575 1.88237 1.93492 1.92006 1.88668 1.91430 1.92514 1.88704 1.94627 1.91336 1.89253 1.89927 -2.89169 1.24154 -0.83976 3.03484 -1.13569 0.92704 1.12221 -2.99458 -0.88114 2.99819 -1.16466 0.89507 0.20959 3.01944 0.06274 3.13677 -1.00815 -3.10576 1.08142 2.47361 0.37599 -1.72001 2.40430 0.31232 -1.77496 -1.02967 -3.12164 1.07426 0.91391 -2.15878 -1.19717 2.01333 2.96239 -0.11030 2.66227 -0.46605 -0.53761 2.61726 -3.14116 -0.04927 -0.01246 3.07943 3.13863 0.00270 0.00981 -3.12612 0.00348 3.13128 -3.08904 0.03876 0.00186 3.13584 3.13764 -0.01156 3.13787 -1.04859 1.04671 1.04149 3.13822 -1.04966 -1.05529 1.04143 3.13674 -3.13963 -1.03991 1.05343 1.05578 -3.12768 -1.03434 -1.06427 1.03545 3.12879 0.00843 -3.13896 -3.11931 0.01648 -0.01108 3.13632 3.13814 0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000017 0.008397 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.371116e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 5 10 5 11 4 6 17 18 6 19 7 8 9 12 20 13 21 15 22 23 16 24 25 14 26 14 27 34 28 29 30 31 32 33 35 36 37 38 39 40 1.4931 1.4752 1.4412 1.4848 1.3509 1.3335 1.4824 1.4747 1.5252 1.1147 1.4953 1.4254 1.4253 1.4127 1.0963 1.4087 1.0943 1.5287 1.1098 1.1126 1.5274 1.1059 1.1125 1.413 1.0963 1.4166 1.0965 1.0958 1.1054 1.1039 1.104 1.1055 1.1035 1.104 1.1007 1.1029 1.1068 1.1056 1.0992 1.11 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 5 5 4 3 3 17 1 1 1 2 2 6 3 3 5 6 6 8 7 7 12 7 7 13 1 1 1 15 15 22 2 2 2 16 16 24 8 8 14 9 9 14 12 12 13 10 10 10 28 28 29 11 11 11 31 31 32 4 4 4 35 35 36 4 4 4 38 38 39 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 10 11 6 17 18 18 2 6 19 6 19 19 5 7 7 8 9 9 12 20 20 13 21 21 15 22 23 22 23 23 16 24 25 24 25 25 14 26 26 14 27 27 13 34 34 28 29 30 29 30 30 31 32 33 32 33 33 35 36 37 36 37 37 38 39 40 39 40 40 112.7762 113.5199 129.9893 127.5585 113.4278 116.4188 107.4276 112.9079 105.8513 111.3843 110.0599 109.0498 129.4221 114.0513 116.4218 121.5903 120.6838 117.7216 121.0692 120.0792 118.7919 121.1599 118.1146 120.7247 107.4969 109.7228 109.4822 111.1962 111.0825 107.8533 107.1781 109.0889 108.8392 112.0238 111.3198 108.3263 120.4831 119.5378 119.9743 120.4959 119.6259 119.8767 119.0645 120.4535 120.4812 110.262 110.7303 110.578 108.5339 108.3595 108.3027 110.2897 110.7888 110.5512 108.6281 108.3055 108.2008 110.3321 107.8483 110.8543 110.0246 108.0932 109.6907 110.2846 108.1201 111.5206 109.6338 108.4412 108.8163 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 10 10 10 5 5 5 11 11 11 5 5 5 6 6 4 4 3 3 3 18 18 18 3 3 3 17 17 17 1 1 2 2 19 19 3 3 5 5 6 6 9 9 6 6 8 8 7 7 20 20 7 7 21 21 1 1 1 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 8 8 26 26 9 9 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 5 5 5 10 10 10 5 5 5 11 11 11 4 4 6 6 17 17 17 17 17 17 18 18 18 18 18 18 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 2 6 19 15 22 23 1 6 19 16 24 25 17 18 5 7 35 36 37 35 36 37 38 39 40 38 39 40 3 7 3 7 3 7 8 9 8 9 12 20 12 20 13 21 13 21 14 26 14 26 14 27 14 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 13 34 13 34 12 34 12 -165.6465 71.1553 -48.0756 173.8275 -65.1254 53.0578 64.2671 -171.6036 -50.5295 171.8002 -66.7119 51.2986 12.1205 173.0094 3.5821 179.6779 -57.9347 -178.1303 61.7732 141.6647 21.469 -98.6275 138.0058 18.147 -101.446 -58.8405 -178.6993 61.7077 52.3272 -123.6917 -68.6473 115.3339 169.6901 -6.3287 152.4936 -26.7414 -30.8734 149.8916 -179.9682 -2.8134 -0.7114 176.4434 179.8259 0.1553 0.562 -179.1086 0.1958 179.4043 -176.9949 2.2137 0.1048 179.6684 179.7669 -0.6695 179.8002 -60.067 59.983 59.6833 179.8161 -60.1339 -60.4437 59.6891 179.7391 -179.9231 -59.6165 60.3263 60.4535 -179.2399 -59.2971 -61.0109 59.2957 179.2385 0.485 -179.85 -178.7201 0.9449 -0.6341 179.701 179.8034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259023 0.000000 3.188716 3.050415 0.000000 3.316967 3.328296 1.340722 0.000000 1.448507 1.423496 2.582145 3.173659 0.000000 2.486557 2.362655 1.303707 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0.19374 1.17435 0.81382 0.75608 0.43475 0.91012 0.91342 0.78449 -0.11369 -0.17966 0.16197 1.17436 0.81399 0.75259 0.53929 0.92787 0.91540 0.78730 0.08822 0.16706 0.23980 1.17437 0.81396 0.75432 0.53488 0.91994 0.92260 0.78198 0.06293 0.20700 0.23571 1.17439 0.81423 0.74815 0.59667 0.90687 0.83270 0.85815 0.10763 0.10424 0.07664 1.17440 0.81420 0.74936 0.58904 0.86695 0.82871 0.89735 0.10664 0.09135 0.09407 1.17439 0.81411 0.75528 0.50715 0.92192 0.92070 0.77876 -0.00409 0.14267 0.21898 1.17439 0.81410 0.75570 0.50619 0.92513 0.91580 0.78045 0.04993 0.07448 0.23528 1.17438 0.81415 0.75491 0.51652 0.93599 0.90285 0.78351 0.14993 0.00642 0.20839 1.17421 0.81431 0.72750 0.67663 0.89546 0.92969 0.90336 0.17379 0.22069 0.17992 1.17421 0.81432 0.72784 0.67492 0.92013 0.91819 0.89063 0.20441 0.20823 0.16347 1.17424 0.81428 0.73182 0.73005 0.79680 0.92683 0.97340 0.11221 0.17290 0.23637 1.17430 0.81431 0.73978 0.68119 0.96732 0.90215 0.80452 0.24026 0.17988 0.10313 0.51787 0.24698 0.51877 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AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365392 0.000000 3.153136 3.201685 0.000000 3.309675 3.452705 1.350862 0.000000 1.493056 1.441167 2.586033 3.174145 0.000000 2.515626 2.450761 1.333472 2.432739 1.525227 0.000000 3.662011 3.536764 2.374690 3.696437 2.567435 1.495253 0.000000 4.277484 3.754667 3.652155 4.909990 3.003845 2.549612 1.425402 0.000000 4.674171 4.861643 2.823206 4.131097 3.831790 2.538218 1.425347 2.439995 0.000000 1.475243 3.686964 3.765658 4.126495 2.472038 3.107046 3.828851 4.452914 4.560257 0.000000 2.890249 1.484832 4.634020 4.778621 2.447368 3.795220 4.738235 4.663685 6.118710 4.127968 0.000000 5.585289 5.145657 4.810809 6.129824 4.389803 3.846977 2.471019 1.412711 2.818018 5.545606 5.968482 0.000000 5.892303 5.997881 4.212734 5.522054 4.990230 3.836346 2.468602 2.817908 1.408718 5.631012 7.160081 2.438861 0.000000 6.286982 6.127691 5.047225 6.397254 5.226726 4.360338 2.865119 2.453070 2.452880 6.065248 7.107362 1.412997 1.416588 0.000000 2.422693 4.758526 4.923721 4.953203 3.785020 4.495438 5.326717 5.978451 5.954258 1.528726 4.937100 7.046002 7.024489 7.520194 0.000000 4.294507 2.424280 5.521370 5.523373 3.741390 4.851970 5.772856 5.610599 7.152188 5.616242 1.527355 6.856568 8.162661 8.046314 6.366625 0.000000 3.001281 3.002714 2.542396 1.482418 3.163291 3.123815 4.587957 5.581245 5.321327 4.151732 4.036470 6.927444 6.716079 7.426047 4.721094 4.643888 0.000000 4.746483 4.825743 2.363022 1.474749 4.615691 3.664234 4.664518 5.952720 4.738138 5.431194 6.165991 7.030130 6.032772 7.076499 6.142501 6.752749 2.513533 0.000000 2.093099 2.102778 3.433949 4.216039 1.114735 2.163059 2.573652 2.527956 3.888737 2.580980 2.641020 3.802908 4.813960 4.789381 3.968100 4.001746 4.275547 5.624811 0.000000 4.070174 3.161013 4.002493 5.105391 2.708806 2.777743 2.190893 1.096289 3.440893 4.469449 3.838184 2.165512 3.913040 3.435808 5.948688 4.706533 5.496726 6.280737 2.088592 0.000000 4.735232 5.166036 2.507574 3.644842 4.135307 2.722989 2.167712 3.426379 1.094254 4.601852 6.502507 3.912192 2.181059 3.448090 5.847191 7.540336 4.982588 4.019423 4.426736 4.340638 0.000000 2.124353 4.116799 3.269429 3.768454 2.769588 2.813608 3.367288 4.241352 3.794764 1.109752 4.860508 5.233863 4.878143 5.512231 2.189827 6.298357 4.170946 4.915712 2.972609 4.524023 3.690741 0.000000 2.123461 3.902840 4.380360 4.961178 2.671518 3.443471 3.819674 4.104343 4.628721 1.112611 4.147632 5.063782 5.496808 5.691860 2.190560 5.672800 5.022087 6.303196 2.289823 4.050212 4.903939 1.796256 0.000000 2.585925 2.121727 4.912425 4.858640 2.758739 4.190130 5.280342 5.376889 6.588219 3.789261 1.105884 6.703010 7.705756 7.765770 4.279857 2.196036 3.924492 6.257176 3.050829 4.652240 6.852122 4.659455 3.936784 0.000000 3.208763 2.123499 5.088019 5.472480 2.639588 4.024003 4.661636 4.299282 6.067948 4.148818 1.112512 5.477287 6.949874 6.709479 5.051457 2.192274 4.927865 6.897077 2.341823 3.369903 6.605078 4.917185 3.868794 1.798431 0.000000 6.253043 5.637325 5.768415 7.053950 5.029940 4.721720 3.458201 2.173659 3.914234 6.241009 6.253902 1.096328 3.435549 2.178624 7.714285 7.038665 7.734774 8.006425 4.298046 2.481490 5.008340 6.064567 5.623298 7.052192 5.618457 0.000000 6.733900 6.981230 4.868519 6.099042 5.944251 4.708389 3.456602 3.914390 2.171165 6.369486 8.185612 3.434564 1.096500 2.180947 7.671923 9.195577 7.399149 6.401411 5.828530 5.009464 2.509881 5.504159 6.298514 8.687547 8.010564 4.345300 0.000000 3.394038 5.725750 5.623914 5.759817 4.625998 5.191238 5.805262 6.431644 6.253866 2.174713 5.913491 7.343441 7.188004 7.691851 1.105409 7.378580 5.695072 6.859098 4.655856 6.510203 6.134958 2.532135 2.536784 5.295236 5.903232 8.004547 7.739514 0.000000 2.679494 4.786608 5.597891 5.566673 4.047674 5.054006 5.938181 6.413457 6.738037 2.179521 4.629123 7.518599 7.796111 8.152594 1.103907 6.003746 5.077510 6.832791 4.144521 6.201363 6.731191 3.107843 2.538261 3.824453 4.709288 8.074201 8.523285 1.793406 0.000000 2.676542 4.957632 4.779306 4.536393 4.109633 4.646788 5.657535 6.500438 6.196510 2.177649 5.270749 7.633263 7.374768 8.028793 1.103979 6.591056 4.235685 5.580269 4.553829 6.517730 5.908933 2.539063 3.108084 4.557817 5.596065 8.385854 7.957106 1.791498 1.789640 0.000000 4.978524 3.398328 6.555166 6.535650 4.593008 5.827818 6.704070 6.432213 8.106237 6.210380 2.173957 7.619900 9.074089 8.871471 6.810170 1.105536 5.569324 7.784281 4.707226 5.460953 8.530030 7.008578 6.176208 2.546637 2.543189 7.695837 10.125853 7.794591 6.283059 7.095359 0.000000 4.857800 2.674774 5.589353 5.758990 3.985149 4.881783 5.595022 5.269565 6.965805 6.136190 2.178776 6.412689 7.862514 7.635032 7.072212 1.103541 5.094355 6.917764 4.146081 4.329994 7.449219 6.705203 6.109540 3.110764 2.538750 6.509317 8.906942 8.046948 6.806192 7.339057 1.794272 0.000000 4.477909 2.677248 5.436905 5.188495 4.069427 5.024469 6.122675 6.179980 7.426777 5.905297 2.176088 7.485521 8.539967 8.578057 6.550918 1.103960 4.142734 6.289486 4.585826 5.386776 7.674117 6.525183 6.157000 2.542512 3.108783 7.777617 9.522950 7.619214 6.233697 6.590903 1.790976 1.788176 0.000000 7.337648 7.174262 6.115876 7.462928 6.291417 5.456112 3.960895 3.447295 3.446654 7.040334 8.098731 2.183303 2.186837 1.095782 8.463925 9.006166 8.516489 8.078172 5.788835 4.339054 4.356245 6.479688 6.597149 8.777445 7.632919 2.516174 2.518644 8.555852 9.094224 9.010157 9.796143 8.542515 9.578287 0.000000 2.122248 2.763601 2.874968 2.131407 2.721152 3.093030 4.574997 5.485721 5.408379 3.283001 3.559060 6.856577 6.791566 7.429417 3.712327 4.425961 1.100667 3.362069 3.765846 5.334124 5.149263 3.503597 4.182099 3.220116 4.387015 7.624643 7.521730 4.734542 3.993392 3.273401 5.240789 5.038476 4.074250 8.522760 0.000000 3.897806 4.038074 3.389189 2.101504 4.243607 4.157839 5.591871 6.647864 6.192251 4.945109 4.940956 7.972391 7.592890 8.395873 5.262862 5.405678 1.102946 2.529717 5.350215 6.594092 5.717233 4.931803 5.901842 4.705445 5.894996 8.805546 8.190493 6.207408 5.612295 4.580260 6.266073 5.914625 4.742092 9.478176 1.805366 0.000000 3.351926 2.509246 2.908306 2.142626 3.152208 3.266639 4.678279 5.465798 5.584596 4.692681 3.503771 6.831074 6.922433 7.474568 5.392281 3.814852 1.106828 3.104522 4.221779 5.220325 5.413297 4.834176 5.404866 3.593712 4.474192 7.539095 7.691599 6.417430 5.601173 5.049422 4.788774 4.178637 3.228943 8.556688 1.786960 1.806714 0.000000 5.076039 5.493870 3.203010 2.127873 5.246499 4.454171 5.525021 6.850448 5.551030 5.664828 6.722182 7.945168 6.853142 7.958223 6.114126 7.343114 2.784181 1.105627 6.279029 7.169058 4.737710 5.161172 6.644022 6.643414 7.503147 8.938142 7.153656 6.790644 6.817525 5.385285 8.316668 7.638292 6.806361 8.956867 3.508039 2.409232 3.580949 0.000000 5.180247 5.336982 2.388870 2.095581 4.923259 3.706593 4.384974 5.729374 4.145409 5.652417 6.754245 6.641868 5.332763 6.486619 6.478068 7.426765 3.429074 1.099204 5.814568 6.235950 3.306687 4.955965 6.446987 6.926219 7.361406 7.667936 5.563261 7.069528 7.277188 5.998907 8.484624 7.493010 7.074455 7.427203 4.157995 3.587053 3.991870 1.802045 0.000000 5.403940 5.027621 2.993738 2.146642 5.107020 4.212574 5.192505 6.361060 5.354906 6.270370 6.347321 7.435886 6.591765 7.548346 7.020638 6.687743 2.826414 1.110027 6.132768 6.601563 4.742397 5.848606 7.096466 6.533141 7.148690 8.354275 6.987414 7.809453 7.617036 6.470966 7.732831 6.764311 6.119230 8.533176 3.858085 2.730760 3.070378 1.797504 1.796522 0.000000 0.4381704 0.2757509 0.2453870 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10566 LenP2D= 33441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.26D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.150214462093 -805.249538869982 -0.099324407890 -805.439915967424 -0.190377097442 -805.435626097624 0.004289869801 -805.472857760915 -0.037231663292 -805.480330206246 -0.007472445331 -805.480485515924 -0.000155309678 -805.480520337586 -0.000034821662 -805.480524050324 -0.000003712737 -805.480601000262 -0.000076949938 -805.480601256925 -0.000000256664 -805.480601222573 0.000000034353 -805.480601311095 -0.000000088522 -805.480601323523 -0.000000012428 -805.480601324125 -0.000000000602 -805.480601324214 -0.000000000088 -805.480601324179 0.000000000035 -805.480601324 17 8.022985651287e+02 -4.666594732816e+03 1.664506904564e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96465858e-01 1.20948781e-01 -4.28096333e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009865488 0.000499468 -0.010919284 -0.007292178 0.012363152 0.012437889 -0.015357633 -0.011852205 -0.003343456 0.022045471 -0.000731931 0.030536664 0.009629279 -0.004459260 0.009085791 -0.018923378 0.015806304 -0.012799983 0.011132336 -0.001992797 0.005021525 0.001619915 0.005423040 -0.001632169 0.000066038 -0.005482100 -0.000027749 0.004682161 -0.000013160 -0.001239750 0.004117578 -0.002441689 0.003761338 -0.004129771 0.009878935 0.002492590 -0.005965059 -0.008121873 -0.003361367 -0.010159988 0.002184155 -0.001149712 0.000844777 -0.004364293 -0.005052385 0.004005243 0.006301823 0.001777631 0.009361149 -0.000597617 -0.014973611 -0.001817223 -0.012312528 -0.009129671 -0.006896474 -0.001265315 0.001901863 0.003267682 0.002910659 0.001695555 0.002810272 -0.003626809 -0.000716070 -0.003803577 -0.004386961 -0.002589858 -0.004196107 -0.002150943 -0.003711713 0.001742289 0.004189164 -0.002191027 -0.000453858 0.004744358 -0.003959365 -0.002413961 0.004595986 0.001524656 -0.003474163 -0.003622577 -0.001993610 -0.002050167 -0.005193885 -0.004289496 -0.001467210 0.004193918 -0.002054493 0.002006557 -0.002204958 0.003432671 0.004197385 0.004994905 -0.002354278 -0.003846484 0.001670532 0.000250173 0.002975307 -0.003926969 0.000103070 -0.005625165 0.001027164 -0.000701871 0.000204844 0.000062054 0.008221873 0.000199320 -0.006788061 0.004261801 -0.003045463 -0.004012644 0.002749609 0.002982937 -0.000626688 0.002082494 0.000985377 0.003682123 -0.004902524 0.002176455 0.005647525 0.001756250 0.030536664 0.006705909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -805.503346133300 -805.503373277808 -0.000027144508 -805.503372976397 0.000000301412 -805.503373389460 -0.000000413063 -805.503373442307 -0.000000052847 -805.503373458776 -0.000000016470 -805.503373459453 -0.000000000677 -805.503373459482 -0.000000000029 -805.503373459460 0.000000000022 -805.503373459 9 8.014544645394e+02 -4.611292447860e+03 1.637390630514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 939524096 MDV= 621819651 LenX= 621819651 LenY= 621769034 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766298 -18.760096 -14.047834 -14.020263 -9.992398 -9.940887 -9.940542 -9.920175 -9.918729 -9.904944 -9.904135 -9.893944 -9.892303 -9.891824 -9.891481 -9.887079 -9.886422 -9.886065 -0.959625 -0.919520 -0.904144 -0.778851 -0.750996 -0.698793 -0.675110 -0.674221 -0.659559 -0.648989 -0.621974 -0.590471 -0.552446 -0.548252 -0.528075 -0.524642 -0.484024 -0.460975 -0.453264 -0.448338 -0.439298 -0.420686 -0.415071 -0.407332 -0.399135 -0.394131 -0.381749 -0.370645 -0.358236 -0.355211 -0.353855 -0.348696 -0.343996 -0.337179 -0.334291 -0.329177 -0.318906 -0.316517 -0.310248 -0.300152 -0.293431 -0.284937 -0.274332 -0.269708 -0.225915 -0.223160 -0.215611 -0.209323 -0.194217 -0.159140 -0.050129 -0.023410 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2.850428 2.692163 2.804406 2.658830 2.638570 2.808527 2.600182 2.621216 2.630005 2.703489 2.607349 2.664107 2.756318 2.608297 2.612221 2.785610 2.820912 2.655790 2.795618 2.789052 2.911940 2.964982 2.800422 2.901469 3.023470 2.841872 3.733775 3.409649 3.598920 5.339239 5.244374 57.409413 57.401823 57.405540 57.392805 57.414273 57.405785 57.396195 57.399495 57.388068 57.381829 57.393095 57.397067 57.390178 57.379810 80.090589 80.047539 105.842325 105.845202 8.014544645394D+02 PT4984.400S 2018-04-25T22:47:55.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.287868 -0.280045 0.060024 -0.082226 -0.065111 -0.111685 0.344359 -0.405869 -0.407690 -0.219674 -0.212063 -0.229877 -0.231448 -0.247048 -0.695562 -0.696358 -0.668897 -0.606842 0.235141 0.252658 0.245072 0.216783 0.206217 0.228087 0.188856 0.227002 0.226999 0.208720 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76630 -18.76010 -14.04783 -14.02026 -9.99240 -9.94089 -9.94054 -9.92018 -9.91873 -9.90494 -9.90413 -9.89394 -9.89230 -9.89182 -9.89148 -9.88708 -9.88642 -9.88606 -0.95963 -0.91952 -0.90414 -0.77885 -0.75100 -0.69879 -0.67511 -0.67422 -0.65956 -0.64899 -0.62197 -0.59047 -0.55245 -0.54825 -0.52808 -0.52464 -0.48402 -0.46098 -0.45326 -0.44834 -0.43930 -0.42069 -0.41507 -0.40733 -0.39914 -0.39413 -0.38175 -0.37065 -0.35824 -0.35521 -0.35386 -0.34870 -0.34400 -0.33718 -0.33429 -0.32918 -0.31891 -0.31652 -0.31025 -0.30015 -0.29343 -0.28494 -0.27433 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13242 0.85931 0.94165 0.93211 1.11218 1.22565 1.06428 0.38257 0.38937 0.26462 1.13241 0.85928 0.94384 0.93795 1.16876 1.10945 1.13021 0.33347 0.29076 0.37625 1.15977 0.83023 0.88956 0.73908 0.99627 0.97494 0.93011 0.08033 0.18729 0.22126 1.15922 0.83118 0.82744 0.68655 0.90186 1.04163 1.09488 0.04467 0.20889 0.28529 1.17455 0.81387 0.75281 0.57637 0.80821 0.84072 0.83262 0.07895 0.11086 0.06402 1.17425 0.81407 0.74655 0.38404 0.89592 0.85019 0.85614 -0.02039 0.12348 0.17563 1.17440 0.81386 0.75480 0.47490 0.90086 0.91517 0.76997 -0.10389 -0.23536 0.21364 1.17437 0.81402 0.74893 0.56027 0.92312 0.91549 0.77746 0.08242 0.14209 0.26115 1.17439 0.81401 0.75225 0.55222 0.91537 0.93317 0.76158 0.05079 0.21235 0.22917 1.17442 0.81424 0.74581 0.59991 0.88685 0.91010 0.78244 0.11035 0.13773 0.05103 1.17444 0.81420 0.74766 0.59750 0.88381 0.81172 0.87965 0.12200 0.07678 0.10032 1.17441 0.81412 0.75402 0.52067 0.91474 0.92758 0.76190 -0.00541 0.12671 0.24948 1.17442 0.81413 0.75441 0.52261 0.92429 0.91935 0.76004 0.05272 0.05923 0.24730 1.17441 0.81418 0.75368 0.52906 0.93134 0.90416 0.76888 0.14539 -0.01422 0.24684 1.17423 0.81435 0.72688 0.67915 0.89261 0.91906 0.90316 0.16879 0.21115 0.18916 1.17423 0.81435 0.72679 0.68031 0.91878 0.90343 0.89415 0.21110 0.19044 0.16735 1.17425 0.81434 0.73541 0.71314 0.77503 0.93226 0.98708 0.09941 0.15532 0.23951 1.17429 0.81436 0.74036 0.67892 0.97225 0.84586 0.86225 0.23721 0.13260 0.13742 0.51717 0.28079 0.51838 0.25515 0.51380 0.22955 0.51425 0.26961 0.51498 0.29789 0.51378 0.26152 0.51578 0.30156 0.51696 0.26369 0.51680 0.26376 0.50804 0.28412 0.50923 0.26760 0.50901 0.26488 0.50813 0.28678 0.50888 0.26247 0.50900 0.26546 0.51639 0.25953 0.50342 0.19816 0.51351 0.28402 0.50607 0.24160 0.51252 0.27049 0.50934 0.23503 0.51092 0.26497 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.304154 -0.282375 -0.008866 -0.081620 -0.052978 0.000115 0.321657 -0.399316 -0.395305 -0.212882 -0.208093 -0.238230 -0.228504 -0.253728 -0.678548 -0.680920 -0.625755 -0.595527 0.202039 0.226467 0.256650 0.216140 0.187135 0.224702 0.182658 0.219352 0.219445 0.207835 0.223175 0.226108 0.205093 0.228651 0.225541 0.224082 0.298420 0.202473 0.252329 0.216991 0.255630 0.224113 0.00000 8.59840015e-01 -7.78440806e-02 -4.58205292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1855 -0.1979 -1.1646 2.4843 -103.2518 -96.8700 -106.1081 -0.6625 3.2181 -5.5047 -1.1752 5.2067 -4.0314 -0.6625 3.2181 -5.5047 -44.6065 23.8813 -3.1427 -0.2714 8.1388 6.6430 13.2304 -10.0160 7.9178 -4.9472 -3596.5930 -1840.7294 -1428.5460 -31.0213 62.7271 -40.9020 46.9205 26.0019 92.2698 -867.4337 -927.0119 -539.6388 -5.5747 21.1996 -35.8033 0 -805.5033735 4.882E-9 1.776E-5 -0.8737398,3.8710203,-2.9972805,-0.4925626,2.3925486,-4.0925765 C01 [X(C14H22N2O2)] 0.85984 -0.0778441 -0.4582053 @ -0.000004013 0.000027316 0.000025805 -0.000015527 -0.000054948 -0.000035476 -0.000009561 -0.000044235 -0.000037314 0.000040956 0.000029938 0.000017369 0.000036883 0.000004370 0.000019060 -0.000036476 0.000043650 -0.000023933 0.000043581 -0.000030552 0.000035956 -0.000011737 0.000003899 -0.000009002 -0.000036693 0.000004021 0.000008273 -0.000015773 -0.000020002 -0.000016296 -0.000016565 0.000010820 -0.000006946 0.000014847 -0.000004186 0.000002604 0.000024325 0.000004327 -0.000000400 -0.000025487 0.000000493 -0.000000066 -0.000009146 0.000009027 0.000017107 0.000008318 -0.000001871 -0.000013792 -0.000078210 0.000004333 -0.000007207 0.000013324 0.000026206 0.000010717 0.000014140 0.000001833 -0.000008874 -0.000022459 0.000007412 -0.000004105 0.000003502 0.000002759 0.000000605 0.000006032 -0.000000330 0.000006996 0.000006523 0.000005262 0.000003510 0.000004972 -0.000007189 -0.000001382 -0.000001558 -0.000002044 0.000003134 -0.000000899 -0.000000717 -0.000002962 0.000003858 -0.000006122 0.000006946 -0.000000551 -0.000001394 0.000002425 0.000003482 -0.000005606 -0.000003750 0.000003740 -0.000004042 0.000001214 -0.000004229 0.000003393 0.000000604 -0.000005456 -0.000001882 -0.000004100 0.000000709 0.000005779 -0.000003068 0.000003505 -0.000001863 0.000001230 0.000006052 -0.000006183 0.000003049 0.000022079 -0.000002671 -0.000014744 0.000017104 0.000007205 0.000021622 0.000001384 -0.000014114 0.000004562 0.000004959 0.000000974 0.000003513 0.000010066 0.000006937 -0.000002882 228.16199999999986 AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000275484 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16360.inp" -scrdir="/scratch/" chk=000275484-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 000275484 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000210 0.000053 0.096676 0.027395 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.244322e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1366.9439471396 224 520 224 68 68 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 40 40 40 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.365392 0.000000 3.153137 3.201686 0.000000 3.309674 3.452705 1.350863 0.000000 1.493057 1.441167 2.586034 3.174145 0.000000 2.515626 2.450762 1.333472 2.432739 1.525227 0.000000 3.662011 3.536764 2.374690 3.696437 2.567434 1.495252 0.000000 4.277484 3.754667 3.652155 4.909989 3.003845 2.549611 1.425402 0.000000 4.674171 4.861643 2.823206 4.131097 3.831790 2.538217 1.425347 2.439995 0.000000 1.475244 3.686964 3.765659 4.126495 2.472038 3.107047 3.828851 4.452915 4.560257 0.000000 2.890249 1.484833 4.634021 4.778621 2.447368 3.795221 4.738235 4.663685 6.118710 4.127968 0.000000 5.585290 5.145657 4.810809 6.129824 4.389803 3.846977 2.471020 1.412712 2.818018 5.545607 5.968483 0.000000 5.892303 5.997881 4.212734 5.522054 4.990230 3.836346 2.468602 2.817908 1.408718 5.631012 7.160082 2.438861 0.000000 6.286983 6.127691 5.047225 6.397255 5.226726 4.360338 2.865119 2.453070 2.452880 6.065248 7.107363 1.412997 1.416587 0.000000 2.422693 4.758527 4.923721 4.953203 3.785021 4.495438 5.326716 5.978452 5.954258 1.528725 4.937100 7.046002 7.024490 7.520193 0.000000 4.294507 2.424280 5.521370 5.523373 3.741390 4.851971 5.772856 5.610599 7.152188 5.616242 1.527355 6.856569 8.162661 8.046314 6.366624 0.000000 3.001280 3.002714 2.542397 1.482418 3.163292 3.123815 4.587957 5.581245 5.321327 4.151732 4.036470 6.927445 6.716079 7.426047 4.721094 4.643887 0.000000 4.746483 4.825743 2.363022 1.474749 4.615691 3.664235 4.664518 5.952720 4.738138 5.431195 6.165991 7.030131 6.032773 7.076500 6.142500 6.752748 2.513533 0.000000 2.093100 2.102778 3.433949 4.216038 1.114735 2.163059 2.573652 2.527956 3.888736 2.580980 2.641020 3.802908 4.813960 4.789381 3.968100 4.001746 4.275547 5.624812 0.000000 4.070175 3.161013 4.002493 5.105391 2.708806 2.777743 2.190893 1.096289 3.440893 4.469450 3.838184 2.165512 3.913039 3.435808 5.948688 4.706533 5.496727 6.280737 2.088592 0.000000 4.735232 5.166036 2.507574 3.644843 4.135307 2.722989 2.167712 3.426379 1.094254 4.601853 6.502508 3.912192 2.181059 3.448090 5.847191 7.540336 4.982589 4.019423 4.426736 4.340638 0.000000 2.124353 4.116799 3.269430 3.768454 2.769588 2.813608 3.367288 4.241352 3.794764 1.109752 4.860508 5.233864 4.878144 5.512231 2.189826 6.298357 4.170946 4.915712 2.972609 4.524024 3.690741 0.000000 2.123461 3.902841 4.380360 4.961179 2.671518 3.443471 3.819674 4.104344 4.628721 1.112611 4.147633 5.063782 5.496808 5.691860 2.190560 5.672801 5.022087 6.303196 2.289824 4.050213 4.903939 1.796256 0.000000 2.585925 2.121728 4.912425 4.858640 2.758739 4.190131 5.280342 5.376890 6.588219 3.789261 1.105884 6.703011 7.705757 7.765771 4.279857 2.196036 3.924491 6.257176 3.050830 4.652241 6.852122 4.659455 3.936784 0.000000 3.208763 2.123499 5.088020 5.472480 2.639588 4.024004 4.661636 4.299282 6.067948 4.148819 1.112512 5.477287 6.949874 6.709479 5.051457 2.192274 4.927865 6.897078 2.341823 3.369903 6.605078 4.917185 3.868795 1.798431 0.000000 6.253043 5.637325 5.768414 7.053950 5.029939 4.721720 3.458201 2.173659 3.914234 6.241010 6.253902 1.096328 3.435549 2.178624 7.714285 7.038665 7.734774 8.006425 4.298046 2.481489 5.008340 6.064567 5.623299 7.052193 5.618458 0.000000 6.733901 6.981230 4.868518 6.099042 5.944251 4.708389 3.456602 3.914390 2.171165 6.369486 8.185613 3.434564 1.096501 2.180947 7.671923 9.195577 7.399150 6.401411 5.828530 5.009464 2.509880 5.504159 6.298514 8.687547 8.010565 4.345300 0.000000 3.394038 5.725750 5.623914 5.759816 4.625999 5.191237 5.805261 6.431644 6.253865 2.174713 5.913490 7.343441 7.188004 7.691850 1.105409 7.378580 5.695072 6.859098 4.655856 6.510203 6.134957 2.532134 2.536784 5.295236 5.903232 8.004547 7.739514 0.000000 2.679494 4.786609 5.597891 5.566673 4.047674 5.054006 5.938180 6.413457 6.738037 2.179521 4.629123 7.518599 7.796111 8.152594 1.103908 6.003745 5.077510 6.832790 4.144521 6.201363 6.731191 3.107843 2.538261 3.824453 4.709288 8.074201 8.523285 1.793407 0.000000 2.676542 4.957632 4.779305 4.536392 4.109633 4.646788 5.657534 6.500438 6.196509 2.177648 5.270748 7.633263 7.374768 8.028793 1.103979 6.591056 4.235685 5.580268 4.553828 6.517730 5.908933 2.539062 3.108084 4.557816 5.596065 8.385853 7.957105 1.791498 1.789640 0.000000 4.978523 3.398328 6.555166 6.535650 4.593007 5.827818 6.704069 6.432212 8.106237 6.210379 2.173956 7.619900 9.074088 8.871470 6.810170 1.105536 5.569323 7.784281 4.707225 5.460953 8.530030 7.008577 6.176208 2.546637 2.543188 7.695837 10.125852 7.794591 6.283058 7.095358 0.000000 4.857799 2.674773 5.589354 5.758989 3.985149 4.881783 5.595021 5.269565 6.965805 6.136190 2.178776 6.412690 7.862514 7.635032 7.072211 1.103541 5.094354 6.917764 4.146081 4.329995 7.449219 6.705203 6.109540 3.110764 2.538750 6.509317 8.906942 8.046947 6.806192 7.339056 1.794272 0.000000 4.477908 2.677247 5.436905 5.188495 4.069426 5.024469 6.122674 6.179980 7.426776 5.905297 2.176087 7.485521 8.539967 8.578057 6.550918 1.103959 4.142733 6.289486 4.585826 5.386776 7.674117 6.525183 6.157000 2.542511 3.108783 7.777616 9.522950 7.619214 6.233697 6.590902 1.790976 1.788176 0.000000 7.337649 7.174262 6.115876 7.462928 6.291417 5.456111 3.960896 3.447295 3.446654 7.040335 8.098731 2.183303 2.186837 1.095782 8.463925 9.006166 8.516489 8.078173 5.788835 4.339054 4.356244 6.479688 6.597149 8.777445 7.632919 2.516174 2.518644 8.555852 9.094224 9.010157 9.796142 8.542515 9.578286 0.000000 2.122247 2.763600 2.874968 2.131407 2.721152 3.093029 4.574996 5.485720 5.408378 3.283000 3.559059 6.856576 6.791566 7.429416 3.712326 4.425960 1.100668 3.362069 3.765845 5.334124 5.149263 3.503596 4.182099 3.220116 4.387015 7.624642 7.521730 4.734542 3.993391 3.273400 5.240789 5.038476 4.074250 8.522759 0.000000 3.897806 4.038074 3.389190 2.101504 4.243608 4.157840 5.591871 6.647864 6.192251 4.945109 4.940957 7.972391 7.592891 8.395874 5.262861 5.405678 1.102946 2.529717 5.350215 6.594093 5.717234 4.931803 5.901842 4.705445 5.894997 8.805547 8.190493 6.207407 5.612294 4.580259 6.266073 5.914625 4.742093 9.478177 1.805366 0.000000 3.351926 2.509247 2.908307 2.142625 3.152209 3.266640 4.678280 5.465798 5.584597 4.692681 3.503772 6.831074 6.922433 7.474569 5.392280 3.814852 1.106827 3.104522 4.221780 5.220326 5.413297 4.834176 5.404867 3.593712 4.474192 7.539095 7.691599 6.417430 5.601172 5.049421 4.788774 4.178637 3.228943 8.556688 1.786960 1.806714 0.000000 5.076039 5.493870 3.203009 2.127873 5.246499 4.454171 5.525021 6.850447 5.551030 5.664828 6.722182 7.945168 6.853142 7.958222 6.114125 7.343113 2.784181 1.105626 6.279029 7.169058 4.737710 5.161172 6.644022 6.643414 7.503147 8.938141 7.153656 6.790644 6.817525 5.385285 8.316668 7.638292 6.806361 8.956866 3.508040 2.409232 3.580949 0.000000 5.180246 5.336981 2.388869 2.095581 4.923259 3.706593 4.384973 5.729374 4.145408 5.652417 6.754245 6.641868 5.332763 6.486618 6.478067 7.426764 3.429073 1.099204 5.814567 6.235950 3.306688 4.955965 6.446986 6.926218 7.361406 7.667935 5.563261 7.069527 7.277187 5.998906 8.484623 7.493009 7.074455 7.427203 4.157995 3.587053 3.991869 1.802044 0.000000 5.403940 5.027622 2.993739 2.146643 5.107020 4.212574 5.192505 6.361060 5.354906 6.270370 6.347322 7.435887 6.591765 7.548346 7.020639 6.687743 2.826415 1.110028 6.132768 6.601563 4.742398 5.848606 7.096467 6.533142 7.148691 8.354275 6.987414 7.809453 7.617036 6.470966 7.732831 6.764311 6.119230 8.533176 3.858085 2.730761 3.070378 1.797504 1.796522 0.000000 C14H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:15,16,17,18,10,11,14,12,13,8,9,7,6,5,3,4,1,2/E:(1,2)(3,4)(5,6)(8,9)(10,11)(17,18)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:40OON2NCC3C3C3C3CCC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s2;s3s5;s6;s7;s7;s1;s2;s8;s9;s12s13;s10;s11;s4;s4;s5;s8;s9;s10;s10;s11;s11;s12;s13;s15;s15;s15;s16;s16;s16;s14;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4381704 0.2757508 0.2453870 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= 11628 NPrTT= 58414 LenC2= 10566 LenP2D= 33441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 9.26D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -805.174407151538 -805.245909652403 -0.071502500865 -805.420729993355 -0.174820340952 -804.827475336970 0.593254656384 -805.429234769227 -0.601759432257 -805.501804714946 -0.072569945719 -805.502895199304 -0.001090484358 -805.503404631891 -0.000509432587 -805.503462645331 -0.000058013440 -805.503470480747 -0.000007835415 -805.503379379760 0.000091100986 -805.503379322958 0.000000056802 -805.503379593332 -0.000000270374 -805.503379840671 -0.000000247339 -805.503379877861 -0.000000037190 -805.503379878703 -0.000000000842 -805.503379878849 -0.000000000146 -805.503379878810 0.000000000039 -805.503379879 18 8.014545764297e+02 -4.611292764105e+03 1.637390860657e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 939524096 MDV= 621819275 LenX= 621819275 LenY= 621768658 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523468 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239463. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 4.98D+02 1.66D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.36D+02 2.06D+00. 120 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 3.75D-01 8.18D-02. 120 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 7.67D-05 8.33D-04. 65 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.39D-08 1.06D-05. 3 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 1.22D-12 8.34D-08. 2 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 4.84D-16 2.27D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 550 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.800 27.981 198.485 -14.161 -2.323 133.090 414.817 85.589 395.709 -36.105 -10.292 200.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3249.900S 2018-04-25T23:01:36.000+02:00 -18.76628 -18.76010 -14.04784 -14.02026 -9.99240 -9.94088 -9.94053 -9.92017 -9.91873 -9.90494 -9.90413 -9.89394 -9.89230 -9.89182 -9.89148 -9.88708 -9.88642 -9.88606 -0.95962 -0.91952 -0.90414 -0.77885 -0.75100 -0.69879 -0.67511 -0.67422 -0.65956 -0.64899 -0.62197 -0.59047 -0.55244 -0.54825 -0.52807 -0.52464 -0.48403 -0.46098 -0.45326 -0.44834 -0.43930 -0.42069 -0.41507 -0.40733 -0.39913 -0.39413 -0.38175 -0.37064 -0.35823 -0.35521 -0.35385 -0.34870 -0.34400 -0.33718 -0.33429 -0.32918 -0.31890 -0.31651 -0.31025 -0.30015 -0.29343 -0.28494 -0.27433 -0.26970 -0.22591 -0.22316 -0.21560 -0.20932 -0.19421 -0.15914 -0.05013 -0.02341 0.00322 0.05646 0.07797 0.08787 0.08968 0.09291 0.09613 0.10642 0.10906 0.11637 0.11668 0.12444 0.13583 0.13945 0.14453 0.14635 0.14988 0.15540 0.15810 0.16466 0.16568 0.17158 0.17521 0.18030 0.18504 0.18783 0.19005 0.19187 0.19482 0.20356 0.20725 0.21107 0.21705 0.22621 0.22909 0.23913 0.24302 0.25343 0.25790 0.26745 0.27427 0.27967 0.28601 0.28730 0.29441 0.29819 0.30324 0.31109 0.31475 0.31834 0.32949 0.34348 0.34632 0.35171 0.35781 0.36316 0.36825 0.37230 0.38300 0.38544 0.38910 0.40061 0.41217 0.41736 0.42318 0.43313 0.43745 0.45205 0.46280 0.47213 0.47483 0.48373 0.49093 0.51858 0.53029 0.54392 0.56044 0.59517 0.60795 0.61677 0.62949 0.64149 0.66696 0.67664 0.67831 0.68603 0.71982 0.73875 0.74395 0.80180 0.81386 0.85071 0.86278 0.87077 0.87965 0.89186 0.90551 0.91550 0.92790 0.94901 0.95371 0.96215 0.97014 0.98051 1.00882 1.01664 1.02733 1.04691 1.05571 1.06649 1.07221 1.07821 1.08677 1.08950 1.09538 1.10328 1.11875 1.12976 1.15264 1.16030 1.18060 1.18718 1.20091 1.22877 1.25942 1.26709 1.28798 1.30807 1.32045 1.34234 1.36460 1.45498 1.50389 1.51138 1.75318 1.88187 22.33683 22.49133 22.51362 22.53129 22.55152 22.57149 22.58723 22.59613 22.62686 22.62827 22.64749 22.69774 22.71701 22.79180 31.44260 31.56413 41.54861 41.59709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.304039 -0.282348 -0.008862 -0.081555 -0.053294 0.000076 0.321766 -0.399446 -0.395154 -0.212769 -0.208021 -0.238217 -0.228533 -0.253710 -0.678492 -0.681034 -0.625681 -0.595640 0.202027 0.226463 0.256585 0.216117 0.187132 0.224712 0.182717 0.219343 0.219464 0.207804 0.223147 0.226089 0.205090 0.228662 0.225572 0.224079 0.298422 0.202451 0.252289 0.217003 0.255659 0.224125 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.304039 -0.282348 -0.008862 -0.081555 0.148733 0.000076 0.321766 -0.172983 -0.138569 0.190481 0.199408 -0.018874 -0.009069 -0.029631 -0.021453 -0.021710 0.127481 0.101147 0.00000 8.64521326e-01 -3.06003639e-02 4.55033109e-01 2.36800445e+02 2.79805928e+01 1.98485395e+02 -1.41612629e+01 -2.32262455e+00 1.33089747e+02 -11.9362 -7.0202 -0.0006 -0.0003 -0.0002 4.7689 18.3220 34.7071 41.6206 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9848 34.0565 41.2918 46.9625 52.5504 61.0158 78.8889 101.5232 109.1179 118.9645 147.0764 165.0312 190.5498 205.3681 215.7042 245.3915 250.4515 260.1238 271.4843 283.9393 313.0345 331.0383 373.8844 405.2334 432.3218 454.1948 508.5323 545.9156 564.3544 616.0106 637.0390 652.0388 697.0081 761.9932 787.1129 808.4932 811.0840 830.9163 840.8393 844.8637 892.7302 907.2581 910.4379 962.9730 967.9644 985.9975 987.6566 1020.2461 1027.6234 1034.8998 1037.3898 1055.2324 1076.1786 1090.1227 1103.0172 1116.0113 1120.5958 1127.8659 1136.6268 1138.7432 1168.1230 1187.7392 1238.9985 1243.1274 1251.8379 1252.7174 1296.0406 1309.0595 1322.8537 1349.0260 1371.4377 1375.9892 1377.2924 1391.9770 1396.0523 1416.8581 1427.9979 1436.0828 1449.8736 1459.9386 1460.7958 1465.4117 1477.5580 1479.8366 1480.6186 1482.3489 1491.1935 1493.6650 1501.6473 1562.3256 1579.0601 1609.4780 2911.1649 2935.1561 2941.1496 2950.0788 2975.8452 2991.2240 2992.1133 2993.4036 3033.9099 3037.2745 3072.1633 3088.5871 3089.2709 3096.5368 3100.3190 3107.8354 3115.0381 3123.1613 3129.5815 3136.7645 3152.9230 3164.8290 3.6136 2.3705 2.9337 2.6042 2.7334 2.9338 2.1328 2.9467 2.2623 1.8174 1.2349 3.2959 2.7864 2.1302 2.0703 1.5889 1.5795 3.0284 3.2348 4.4662 3.8039 3.6999 4.8537 2.8772 3.9815 3.0006 3.4668 4.7382 4.6507 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