Gaussian 09 GINC-KIMIK2063 CBGUSER 000203140 EM64L-G09RevD.01 6-Nov-2017 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 300.1815999999998 0 1 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22950.inp" -scrdir="/scratch/" chk=000203140.chk nprocshared=4 mem=3GB #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 000203140 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 16 16 16 16 16 14 14 12 12 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 15.9949146 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 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 0 0 0 2 2 0 0 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 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 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 20 22 22 22 23 23 23 11 12 14 19 40 21 22 21 8 9 10 14 15 36 11 24 25 12 26 27 13 28 29 30 31 32 33 14 34 35 16 17 19 37 20 38 19 20 21 39 23 41 42 43 44 45 1.4418 1.442 1.2113 1.348 1.0386 1.3641 1.4766 1.2304 1.5003 1.5003 1.4969 1.4258 1.4213 1.0255 1.5373 1.1098 1.112 1.5375 1.1115 1.1111 1.5415 1.1136 1.1118 1.104 1.1042 1.1043 1.1041 1.5114 1.1096 1.1134 1.4035 1.4174 1.4049 1.0867 1.3823 1.0953 1.4204 1.4123 1.453 1.0957 1.512 1.1036 1.1036 1.0969 1.0991 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 11 19 21 8 8 9 14 14 15 6 6 6 11 11 24 6 6 6 12 12 26 6 6 6 13 13 28 1 1 1 8 8 30 1 1 1 9 9 32 10 10 10 14 14 34 2 2 7 7 7 16 15 15 19 15 15 20 19 19 20 3 3 16 17 17 18 4 4 5 4 4 4 23 23 41 22 22 22 43 43 44 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 40 22 9 10 10 15 36 36 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 34 35 34 35 35 7 13 13 16 17 17 19 37 37 20 38 38 20 21 21 16 18 18 18 39 39 5 18 18 23 41 42 41 42 42 43 44 45 44 45 45 112.2929 112.8742 116.3785 109.8721 111.2573 111.2008 126.6351 117.9727 115.391 108.5417 108.5765 112.8715 109.8973 109.6556 107.2688 108.5111 112.934 108.4509 109.7489 109.6995 107.4562 107.5411 110.576 113.9462 108.9924 110.0226 105.6968 110.4747 102.4216 109.0207 112.2525 111.8057 110.443 110.6095 109.0045 102.408 111.7542 112.208 110.4404 110.4 110.0493 108.8216 110.9484 111.3052 105.1786 122.062 124.8542 113.0836 116.9331 122.3731 120.6938 118.7164 122.8745 118.409 119.7313 119.9568 120.3119 118.1861 119.1308 122.6831 115.6753 122.9452 121.3794 121.2929 120.3804 118.3267 120.938 113.8158 125.2462 103.4526 107.5254 107.5092 113.8712 113.8728 110.0172 111.168 111.5013 111.5052 107.9099 107.9122 106.6312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 12 12 12 11 11 11 40 40 22 22 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 36 36 14 14 36 36 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 10 10 34 34 35 35 7 7 17 17 7 7 16 16 15 15 37 37 15 15 38 38 20 20 21 21 19 19 21 21 19 19 20 20 4 4 4 41 41 41 42 42 42 1 1 1 1 1 1 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 11 11 11 12 12 12 19 19 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 8 30 31 9 32 33 16 18 5 18 23 41 42 11 24 25 11 24 25 12 26 27 12 26 27 13 28 29 13 28 29 2 13 2 13 16 17 16 17 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 14 34 35 14 34 35 14 34 35 2 7 2 7 2 7 19 37 19 37 20 38 20 38 3 18 3 18 18 39 18 39 3 16 3 16 17 39 17 39 4 5 4 5 43 44 45 43 44 45 43 44 45 58.6647 178.4107 -64.5737 -58.6026 64.649 -178.3521 179.9794 -0.0346 0.0153 -179.993 179.8671 59.0774 -59.3488 59.1497 178.5837 -62.6222 -177.2622 -57.8282 60.9659 -58.9953 62.9145 -178.1028 177.3836 -60.7066 58.2761 90.2416 -150.8619 -31.986 -146.9308 -28.0342 90.8417 0.1962 -179.6729 -179.3924 0.7386 -179.8928 0.1928 -0.295 179.7905 -58.0503 -171.6822 63.5561 -176.6535 69.7147 -55.047 65.6679 -47.9639 -172.7256 57.8301 -63.8147 171.5012 -66.0057 172.3496 47.6655 176.1494 54.5047 -70.1794 174.6262 -62.5688 52.1936 54.7188 177.5237 -67.7139 -60.7459 62.0591 176.8215 2.0878 -178.0474 -120.1903 59.6744 123.0516 -57.0837 -179.901 0.1355 0.0149 -179.9485 179.9009 -0.1456 -0.0104 179.9431 179.9864 0.0001 -0.0485 179.9652 -0.0096 179.9929 -179.9629 0.0395 179.9956 -0.0192 0.0117 179.9969 0.024 -179.9784 -179.9927 0.0048 179.9949 -0.0139 0.0117 -179.997 -179.9743 -59.5112 59.5571 -63.5865 56.8765 175.9448 63.6565 -175.8804 -56.8121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 270 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 11990 LenP2D= 37177. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.59D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00322 0.00404 0.00480 0.00598 0.00620 0.00697 0.00876 0.01162 0.01369 0.01468 0.01566 0.01763 0.01832 0.01927 0.01958 0.02021 0.02029 0.02090 0.02119 0.02156 0.02166 0.02386 0.03063 0.03852 0.04146 0.04263 0.04692 0.04917 0.05102 0.05144 0.05316 0.05434 0.05443 0.05526 0.05588 0.05696 0.05718 0.05849 0.06209 0.06303 0.08369 0.08530 0.08653 0.08927 0.09023 0.09143 0.09230 0.10778 0.11114 0.11539 0.11750 0.12176 0.12773 0.13285 0.13485 0.15193 0.15351 0.15672 0.15985 0.15996 0.16014 0.16046 0.16066 0.16141 0.18604 0.20868 0.21249 0.21390 0.21876 0.22293 0.22440 0.22801 0.23153 0.23717 0.24368 0.24842 0.24966 0.25178 0.25857 0.27488 0.27697 0.28690 0.29421 0.30363 0.30622 0.31502 0.31750 0.32168 0.32274 0.32375 0.32423 0.32487 0.32568 0.32628 0.32900 0.33172 0.33211 0.33243 0.33253 0.33265 0.33314 0.33399 0.33776 0.33855 0.33924 0.34054 0.34173 0.34325 0.35092 0.35394 0.36049 0.37709 0.38750 0.39498 0.40851 0.41198 0.41783 0.42747 0.43477 0.44245 0.45649 0.48297 0.50753 0.51431 0.59532 0.65768 0.82918 0.86737 RFO step: Lambda=-1.15910051D-07. 1 2 3 0.00192159 0.00000153 0.00000000 0.00000077 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 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 2.77984 2.78402 2.39013 2.60595 1.93522 2.60944 2.83194 2.42468 2.80977 2.81242 2.79934 2.64696 2.68305 1.93338 2.90688 2.08978 2.11699 2.90413 2.11509 2.09056 2.91619 2.08721 2.11628 2.08365 2.10070 2.10009 2.08328 2.90069 2.09164 2.09470 2.67388 2.70140 2.66480 2.07033 2.64556 2.05965 2.72017 2.68699 2.76820 2.06709 2.88038 2.08747 2.08735 2.08848 2.08491 2.08480 1.90926 1.87815 2.03052 1.91856 1.97886 1.95026 2.25616 2.01749 2.00945 1.92128 1.91257 1.94170 1.89747 1.90540 1.88454 1.92038 1.94695 1.89904 1.90118 1.91062 1.88512 1.95762 1.89200 1.95669 1.87084 1.91400 1.86833 1.94336 1.84177 1.91463 1.93934 1.90911 1.91467 1.93903 1.91406 1.84204 1.91156 1.94085 1.91527 1.94398 1.94935 1.87303 1.93310 1.88802 1.87286 2.15793 2.13736 1.98764 2.03970 2.14147 2.10201 2.10218 2.12407 2.05693 2.07347 2.08591 2.12381 2.07108 2.06560 2.14650 2.06040 2.13321 2.08957 2.12805 2.09268 2.06246 2.12342 2.00815 2.15161 1.86059 1.88722 1.88727 1.96775 1.96868 1.88908 1.91250 1.93776 1.93748 1.89043 1.89076 1.89365 1.01204 3.11804 -1.10377 -1.01622 1.09945 -3.12181 -3.14102 0.00051 -0.00101 3.14062 -3.13116 1.03186 -1.00987 0.99652 3.08249 -1.11802 -3.08979 -1.00382 1.07886 -1.00264 1.10944 -3.09582 3.06752 -1.10359 0.97434 1.22905 -2.99192 -0.93334 -2.87424 -0.81203 1.24655 -0.03030 3.08740 3.12587 -0.03961 -3.13151 0.01029 -0.00445 3.13736 -1.01233 -3.06000 1.10671 -3.10747 1.12805 -0.98843 1.12379 -0.92388 -3.04036 1.02157 -1.09557 3.06777 -1.11774 3.04831 0.92846 3.10771 0.99057 -1.12927 2.85283 -1.25869 0.78938 0.77811 2.94978 -1.28533 -1.24432 0.92734 2.97542 -0.61048 2.55469 -2.79126 0.37390 1.44394 -1.67409 -3.14045 0.00105 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0.00016 -0.00007 0.00007 -0.00015 -0.00003 -0.00010 -0.00007 -0.00013 -0.00013 0.00010 -0.00022 0.00001 -0.00005 0.00001 0.00004 0.00011 0.00009 0.00009 -0.00001 0.00000 -0.00067 -0.00060 -0.00061 -0.00054 -0.00047 -0.00048 -0.00048 -0.00041 -0.00042 -0.00001 -0.00005 -0.00001 -0.00004 0.00002 -0.00012 0.00000 -0.00001 -0.00004 -0.00001 -0.00008 0.00018 0.00000 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00001 0.00005 0.00002 0.00001 0.00002 -0.00001 -0.00012 -0.00001 0.00002 -0.00002 0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00018 -0.00006 0.00005 0.00002 -0.00007 0.00007 -0.00008 -0.00002 -0.00005 0.00009 -0.00003 0.00010 -0.00007 0.00000 -0.00003 0.00004 -0.00005 0.00005 0.00010 -0.00018 0.00027 -0.00009 -0.00013 0.00006 0.00006 0.00002 -0.00008 0.00003 -0.00009 0.00003 0.00008 0.00001 0.00007 -0.00012 -0.00005 -0.00001 -0.00002 0.00019 0.00006 -0.00017 -0.00006 0.00005 -0.00006 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00008 0.00006 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00008 -0.00009 -0.00003 0.00004 -0.00010 0.00012 -0.00009 0.00004 -0.00002 0.00003 -0.00006 0.00004 -0.00001 0.00002 -0.00006 -0.00008 -0.00014 0.00008 0.00023 0.00021 -0.00023 -0.00008 0.00026 -0.00013 -0.00189 -0.00204 -0.00206 -0.00020 -0.00027 -0.00036 -0.00040 -0.00046 -0.00055 0.00019 0.00018 0.00008 0.00045 0.00044 0.00034 0.00030 0.00073 0.00052 0.00015 0.00058 0.00037 0.00000 0.00015 0.00012 0.00027 0.00092 0.00118 0.00081 0.00106 0.00010 0.00004 0.00018 0.00018 0.00012 0.00026 0.00019 0.00013 0.00027 -0.00011 -0.00027 -0.00016 -0.00007 -0.00023 -0.00013 -0.00002 -0.00017 -0.00007 0.00121 0.00127 0.00131 0.00089 0.00095 0.00099 0.00095 0.00101 0.00104 -0.00088 -0.00103 -0.00089 -0.00105 -0.00076 -0.00091 0.00017 0.00025 -0.00008 0.00000 -0.00015 0.00005 0.00012 0.00031 0.00013 -0.00002 0.00005 -0.00009 -0.00006 -0.00005 -0.00026 -0.00025 -0.00009 0.00007 -0.00024 -0.00008 -0.00003 -0.00004 0.00013 0.00012 0.00043 0.00004 0.00028 -0.00012 -0.00049 -0.00043 -0.00043 -0.00039 -0.00034 -0.00033 -0.00031 -0.00025 -0.00025 2.77983 2.78398 2.39013 2.60591 1.93524 2.60932 2.83194 2.42468 2.80973 2.81241 2.79927 2.64714 2.68305 1.93336 2.90687 2.08982 2.11698 2.90414 2.11509 2.09057 2.91613 2.08722 2.11633 2.08367 2.10071 2.10010 2.08328 2.90057 2.09163 2.09471 2.67386 2.70145 2.66481 2.07034 2.64555 2.05963 2.72017 2.68697 2.76818 2.06709 2.88035 2.08747 2.08738 2.08850 2.08490 2.08480 1.90926 1.87815 2.03050 1.91859 1.97868 1.95020 2.25621 2.01752 2.00937 1.92136 1.91250 1.94168 1.89742 1.90550 1.88451 1.92048 1.94688 1.89905 1.90116 1.91066 1.88507 1.95768 1.89209 1.95651 1.87111 1.91391 1.86820 1.94342 1.84183 1.91465 1.93927 1.90913 1.91459 1.93905 1.91413 1.84204 1.91163 1.94073 1.91522 1.94397 1.94934 1.87321 1.93316 1.88785 1.87280 2.15799 2.13730 1.98765 2.03968 2.14151 2.10199 2.10219 2.12405 2.05694 2.07348 2.08594 2.12377 2.07110 2.06552 2.14656 2.06046 2.13316 2.08956 2.12804 2.09269 2.06246 2.12344 2.00823 2.15152 1.86057 1.88726 1.88717 1.96787 1.96859 1.88912 1.91249 1.93778 1.93743 1.89048 1.89075 1.89367 1.01198 3.11796 -1.10391 -1.01614 1.09968 -3.12160 -3.14125 0.00042 -0.00075 3.14049 -3.13305 1.02982 -1.01193 0.99631 3.08222 -1.11838 -3.09019 -1.00428 1.07830 -1.00244 1.10963 -3.09574 3.06797 -1.10314 0.97468 1.22936 -2.99119 -0.93282 -2.87409 -0.81145 1.24692 -0.03030 3.08755 3.12599 -0.03934 -3.13059 0.01147 -0.00364 3.13842 -1.01223 -3.05996 1.10689 -3.10729 1.12817 -0.98817 1.12398 -0.92375 -3.04009 1.02146 -1.09584 3.06760 -1.11781 3.04808 0.92834 3.10769 0.99040 -1.12934 2.85404 -1.25742 0.79069 0.77900 2.95073 -1.28435 -1.24337 0.92835 2.97646 -0.61135 2.55366 -2.79215 0.37286 1.44318 -1.67500 -3.14028 0.00130 0.00085 -3.14075 3.14051 0.00007 -0.00059 -3.14104 3.14142 -0.00025 -0.00016 3.14135 -0.00027 -3.14138 3.14015 -0.00096 3.14092 -0.00058 -0.00160 3.14008 0.00085 -3.14121 -3.13976 0.00136 -3.14015 0.00109 0.00047 -3.14148 3.14024 -1.05541 1.05259 -1.07470 1.01283 3.12083 1.07170 -3.12395 -1.01596 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.008493 0.001922 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.909723e-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 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 15 15 16 16 17 17 18 18 18 20 22 22 22 23 23 23 11 12 14 19 40 21 22 21 8 9 10 14 15 36 11 24 25 12 26 27 13 28 29 30 31 32 33 14 34 35 16 17 19 37 20 38 19 20 21 39 23 41 42 43 44 45 1.471 1.4732 1.2648 1.379 1.0241 1.3809 1.4986 1.2831 1.4869 1.4883 1.4813 1.4007 1.4198 1.0231 1.5383 1.1059 1.1203 1.5368 1.1193 1.1063 1.5432 1.1045 1.1199 1.1026 1.1116 1.1113 1.1024 1.535 1.1068 1.1085 1.415 1.4295 1.4102 1.0956 1.4 1.0899 1.4395 1.4219 1.4649 1.0939 1.5242 1.1046 1.1046 1.1052 1.1033 1.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 11 19 21 8 8 9 14 14 15 6 6 6 11 11 24 6 6 6 12 12 26 6 6 6 13 13 28 1 1 1 8 8 30 1 1 1 9 9 32 10 10 10 14 14 34 2 2 7 7 7 16 15 15 19 15 15 20 19 19 20 3 3 16 17 17 18 4 4 5 4 4 4 23 23 41 22 22 22 43 43 44 1 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 12 40 22 9 10 10 15 36 36 11 24 25 24 25 25 12 26 27 26 27 27 13 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 14 34 35 34 35 35 7 13 13 16 17 17 19 37 37 20 38 38 20 21 21 16 18 18 18 39 39 5 18 18 23 41 42 41 42 42 43 44 45 44 45 45 109.3923 107.6103 116.3401 109.9254 113.3803 111.7417 129.2686 115.5939 115.1328 110.0814 109.5824 111.2514 108.7169 109.1715 107.9761 110.0298 111.5517 108.8073 108.9299 109.4704 108.0093 112.1636 108.4035 112.1101 107.191 109.6642 107.0477 111.3465 105.5257 109.7004 111.1163 109.3837 109.7027 111.098 109.6675 105.5409 109.5244 111.2024 109.7369 111.3817 111.6897 107.3166 110.7586 108.1757 107.3067 123.6405 122.4615 113.8832 116.8664 122.6974 120.4361 120.4463 121.7001 117.8536 118.8011 119.5138 121.6851 118.6644 118.3501 122.9855 118.0523 122.224 119.7237 121.9284 119.9016 118.17 121.6632 115.0586 123.2782 106.6041 108.13 108.1326 112.744 112.797 108.2364 109.5785 111.0252 111.0097 108.3139 108.3325 108.4983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 12 12 12 11 11 11 40 40 22 22 21 21 21 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 15 15 36 36 14 14 36 36 6 6 6 24 24 24 25 25 25 6 6 6 26 26 26 27 27 27 6 6 6 28 28 28 29 29 29 10 10 34 34 35 35 7 7 17 17 7 7 16 16 15 15 37 37 15 15 38 38 20 20 21 21 19 19 21 21 19 19 20 20 4 4 4 41 41 41 42 42 1 1 1 1 1 1 3 3 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 11 11 11 12 12 12 19 19 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 8 30 31 9 32 33 16 18 5 18 23 41 42 11 24 25 11 24 25 12 26 27 12 26 27 13 28 29 13 28 29 2 13 2 13 16 17 16 17 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 14 34 35 14 34 35 14 34 35 2 7 2 7 2 7 19 37 19 37 20 38 20 38 3 18 3 18 18 39 18 39 3 16 3 16 17 39 17 39 4 5 4 5 43 44 45 43 44 45 43 44 57.9854 178.6505 -63.2416 -58.2253 62.9938 -178.8663 -179.967 0.029 -0.0579 179.9444 -179.4021 59.1214 -57.8612 57.0962 176.6136 -64.0579 -177.032 -57.5146 61.8139 -57.4468 63.5664 -177.3772 175.7558 -63.231 55.8254 70.4196 -171.4243 -53.4765 -164.6818 -46.5257 71.4221 -1.7363 176.8951 179.0993 -2.2693 -179.4224 0.5898 -0.2549 179.7573 -58.0021 -175.325 63.4097 -178.0448 64.6323 -56.633 64.3884 -52.9345 -174.1999 58.5314 -62.7717 175.7702 -64.0417 174.6552 53.1971 178.0588 56.7557 -64.7024 163.4552 -72.1177 45.2283 44.5826 169.0097 -73.6443 -71.2942 53.1329 170.4789 -34.9777 146.3727 -159.9273 21.4231 82.7314 -95.9182 -179.9347 0.0601 0.0534 -179.9518 179.9466 0.001 -0.0408 -179.9863 179.9825 -0.0136 -0.0124 179.9915 -0.0117 -179.9851 179.9326 -0.0407 179.9667 -0.0374 -0.0781 179.9178 0.0505 -179.9757 -179.9025 0.0713 -179.942 0.0604 0.0111 -179.9865 179.9506 -60.4457 60.3336 -61.5534 58.0502 178.8295 61.4214 -178.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.037190 0.000000 12.270644 6.523823 0.000000 13.791111 6.855229 4.219038 0.000000 14.120201 7.606465 2.641776 2.258417 0.000000 2.856270 4.250542 9.576242 10.956715 11.316978 0.000000 7.676465 2.309507 4.737726 6.403134 6.449702 4.898300 0.000000 2.447974 5.042873 10.150588 11.640099 11.948249 1.500319 5.576082 0.000000 2.450311 5.096475 10.771091 11.879120 12.392198 1.500281 6.084356 2.456025 0.000000 4.263530 2.778170 8.531704 9.566142 10.072324 1.496947 3.794315 2.473931 2.473066 0.000000 1.441755 6.484802 11.294908 13.047698 13.238163 2.466004 6.828150 1.537313 2.872592 3.813567 0.000000 1.442038 6.525849 11.843611 13.257052 13.631664 2.465612 7.240087 2.870382 1.537450 3.812886 2.394887 0.000000 5.237148 2.417461 7.144347 8.647532 8.885321 2.451148 2.450980 3.226512 3.719311 1.541529 4.478082 4.837138 0.000000 6.630401 1.211278 6.089472 7.177201 7.568323 3.797164 1.425840 4.563814 4.884035 2.506990 5.920686 6.165484 1.511425 0.000000 9.060076 2.919170 3.615967 5.004115 5.063438 6.254736 1.421294 6.930038 7.375016 5.045740 8.224953 8.595120 3.823952 2.543941 0.000000 10.003465 4.302103 2.330688 4.824299 4.268345 7.271437 2.407681 7.884387 8.461722 6.201233 9.075523 9.570483 4.829746 3.767433 1.403491 0.000000 9.643086 2.805374 4.148550 4.149461 4.818886 6.808355 2.487236 7.524547 7.776582 5.431747 8.923519 9.132619 4.518731 3.031494 1.417389 2.451458 0.000000 11.846183 5.222199 2.432490 2.360682 2.385123 9.022487 4.239559 9.687001 10.066527 7.731359 11.021387 11.349335 6.619308 5.240361 2.818934 2.463623 2.435875 0.000000 11.356880 5.265074 1.348000 3.668504 2.864275 8.592435 3.695592 9.213143 9.739730 7.445201 10.444377 10.901699 6.145909 4.954155 2.416300 1.404949 2.802072 1.420353 0.000000 11.024772 4.132033 3.687945 2.767124 3.656717 8.190161 3.737089 8.892137 9.138259 6.806793 10.295361 10.504294 5.891241 4.411916 2.421412 2.819357 1.382340 1.412289 2.430418 0.000000 13.292637 6.583756 2.864124 1.364090 1.230421 10.465612 5.691494 11.124814 11.486962 9.156288 12.468662 12.786021 8.069807 6.676892 4.271468 3.777558 3.778510 1.453049 2.477525 2.514394 0.000000 15.266507 8.315995 5.153221 1.476569 2.666150 12.432423 7.859831 13.109648 13.343028 11.037926 14.519901 14.726719 10.122543 8.653753 6.451518 6.154941 5.625758 3.718821 4.890646 4.243432 2.414703 0.000000 15.635626 8.602378 6.479711 2.346306 4.126985 12.826534 8.540667 13.520663 13.628530 11.377040 14.978572 15.074343 10.636265 9.130868 7.188977 7.148691 6.133480 4.690960 6.014414 4.805003 3.629895 1.511993 0.000000 3.403049 4.854539 9.424157 11.127671 11.301257 2.131553 5.034036 1.109810 3.413637 2.689564 2.180898 3.862042 2.923487 4.217282 6.372738 7.220502 7.078498 9.108571 8.552410 8.416870 10.537498 12.586119 13.080014 0.000000 2.755131 5.163701 10.646994 11.799190 12.277522 2.187286 6.049545 1.111957 2.770673 2.781245 2.179395 3.319225 3.792216 4.916204 7.318105 8.369981 7.740053 9.980522 9.637391 9.083026 11.390751 13.254673 13.560744 1.789079 0.000000 2.761724 5.216791 11.276918 12.047731 12.735968 2.187636 6.549653 2.773716 1.111463 2.778836 3.326207 2.180348 4.245434 5.232198 7.766190 8.949498 7.998773 10.371006 10.172811 9.337239 11.765395 13.497850 13.672180 3.787593 2.625857 0.000000 3.404091 4.953609 10.546265 11.558044 12.099664 2.130842 5.964827 3.413649 1.111081 2.690632 3.861575 2.179427 3.802387 4.798361 7.184402 8.272232 7.536448 9.794867 9.507035 8.862719 11.189916 13.005199 13.275208 4.242584 3.787671 1.791856 0.000000 4.754126 2.662021 8.677965 9.399244 10.051119 2.157047 4.035666 3.391870 2.525532 1.113649 4.589956 4.008487 2.175757 2.702083 5.146089 6.372518 5.349187 7.695089 7.535576 6.684371 9.084151 10.854484 11.108872 3.766167 3.609999 2.745839 2.312127 0.000000 4.583496 2.734171 8.763254 9.490085 10.142721 2.197261 4.105871 2.605428 3.038845 1.111798 4.098188 4.378867 2.187700 2.765774 5.227845 6.453859 5.434601 7.784704 7.622100 6.772534 9.175459 10.946119 11.198365 2.754414 2.481360 2.960386 3.441498 1.773772 0.000000 1.995562 7.235427 11.952609 13.719206 13.899679 3.443932 7.573191 2.206266 3.831204 4.662182 1.104012 3.282515 5.302850 6.695202 8.944743 9.769256 9.636780 11.706789 11.124892 10.991406 13.141591 15.181866 15.636016 2.614776 2.476664 4.080012 4.875605 5.502928 4.749363 0.000000 2.082231 6.727126 11.020152 13.087073 13.106173 2.766620 6.732070 2.200861 3.311702 4.141757 1.104227 2.681450 4.495566 5.998927 8.149963 8.869875 8.990598 10.962851 10.265642 10.351024 12.411905 14.555443 15.110400 2.514111 3.109166 4.028747 4.106443 4.906132 4.639518 1.813767 0.000000 2.082348 6.769706 11.605747 13.305720 13.520998 2.767563 7.167594 3.311685 2.200414 4.142448 2.681938 1.104328 4.868881 6.251807 8.539797 9.397292 9.208016 11.307250 10.750655 10.568718 12.745015 14.771582 15.210618 4.111640 4.024714 3.109055 2.507710 4.344690 4.900438 3.638645 2.493669 0.000000 1.995653 7.296219 12.806911 14.049305 14.519379 3.443162 8.185719 3.828067 2.205875 4.660823 3.282343 1.104067 5.804341 7.053447 9.506750 10.526774 9.957492 12.217474 11.833215 11.315665 13.639961 15.509898 15.788213 4.874432 4.070695 2.475736 2.615246 4.684874 5.149193 3.989932 3.638579 1.813865 0.000000 5.199620 3.139986 7.183113 8.985162 9.066920 2.717441 2.740177 2.971916 4.175994 2.186364 4.181421 5.087586 1.109558 2.171331 4.106090 4.939575 4.947232 6.883119 6.286208 6.276817 8.325179 10.446752 11.033936 2.311987 3.585123 4.694729 4.495262 3.099458 2.541490 4.853000 4.157815 5.103477 6.127254 0.000000 5.260954 3.160889 7.164809 8.993136 9.061984 2.614411 2.728238 3.608295 3.754701 2.173321 4.572752 4.687553 1.113366 2.178717 4.100287 4.922735 4.956220 6.882517 6.274622 6.285313 8.325614 10.454667 11.048044 3.390418 4.385364 4.513043 3.652011 2.549436 3.099159 5.504594 4.352248 4.479011 5.663200 1.765672 0.000000 7.547277 3.199269 4.726404 7.033051 6.773331 4.902301 1.025544 5.502254 6.178526 4.059757 6.603712 7.164591 2.546063 2.111046 2.078903 2.517794 3.372495 4.749396 3.918393 4.499959 6.169400 8.453915 9.256581 4.863988 6.125277 6.777276 6.106273 4.444747 4.506839 7.337117 6.358488 6.963425 8.166934 2.580427 2.545083 0.000000 9.838405 4.859146 2.519347 5.774464 4.903821 7.225150 2.660823 7.777442 8.479751 6.336039 8.841620 9.451864 4.853634 4.086069 2.192318 1.086651 3.453158 3.433022 2.146480 3.905506 4.623680 7.035344 8.117052 7.049694 8.374996 9.071828 8.330391 6.615790 6.690810 9.519179 8.519356 9.177498 10.450571 4.819792 4.791143 2.324080 0.000000 9.112894 2.085060 5.243489 4.797915 5.779740 6.307053 2.736882 7.051757 7.154957 4.853947 8.499670 8.583896 4.222599 2.721944 2.181499 3.440014 1.095252 3.428483 3.897298 2.153765 4.665916 6.247085 6.523665 6.727542 7.154392 7.259936 6.916349 4.669253 4.751006 9.214793 8.680625 8.767878 9.343557 4.773126 4.791657 3.745384 4.360569 0.000000 11.596139 4.574287 4.582016 2.409509 3.958443 8.780799 4.636954 9.495129 9.626724 7.339476 10.941781 11.054033 6.600103 5.090614 3.420738 3.914948 2.154834 2.159517 3.418821 1.095665 2.729088 3.802933 4.048991 9.088709 9.584905 9.720866 9.327790 7.123147 7.210050 11.628899 11.078674 11.195482 11.804059 7.046747 7.061733 5.478370 5.000933 2.489241 0.000000 13.238131 7.255136 1.038555 3.733033 1.787910 10.513256 5.635027 11.098633 11.680976 9.414231 12.277207 12.794715 8.070840 6.936420 4.408059 3.242501 4.684653 2.535057 1.996012 3.933322 2.388783 4.430218 5.847676 10.381305 11.553602 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0.51561 0.27022 0.51547 0.28992 0.51545 0.28988 0.51562 0.27040 0.50843 0.24748 0.50277 0.23686 0.49617 0.19047 0.51358 0.22810 0.50309 0.18800 0.51141 0.22182 0.43419 0.16742 0.51357 0.25640 0.51360 0.25642 0.51078 0.27506 0.51015 0.25639 0.51017 0.25640 -0.3175 0.1848 -0.0036 0.3673 -138.2287 -135.0598 -134.8985 -17.4871 6.7484 3.1469 -2.1663 1.0026 1.1638 -17.4871 6.7484 3.1469 -424.6838 -6.1131 -37.3433 12.6488 102.0656 -2.4341 11.6538 -3.4657 -12.9475 12.8444 -21687.2564 -1430.7550 -415.7176 -480.0153 633.4668 61.3212 90.6457 168.8526 88.5594 -3462.2239 -3335.8647 -304.8075 169.5762 84.8311 38.5078 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 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.149010 0.000000 12.269874 6.687911 0.000000 13.990941 7.056845 4.249186 0.000000 14.169875 7.775302 2.583996 2.326620 0.000000 2.911694 4.253610 9.662984 11.116388 11.402299 0.000000 7.713417 2.350449 4.805495 6.473087 6.478965 4.943314 0.000000 2.485461 5.264642 9.812922 11.761416 11.781391 1.486867 5.377779 0.000000 2.482370 5.047995 10.929922 12.049642 12.527315 1.488270 6.165259 2.435978 0.000000 4.311137 2.898176 8.481617 9.718306 10.085739 1.481349 3.724350 2.480578 2.458180 0.000000 1.471027 6.606019 11.162264 13.197887 13.190669 2.479443 6.776586 1.538257 2.865380 3.825533 0.000000 1.473242 6.433411 12.139570 13.448124 13.848440 2.478599 7.405276 2.867738 1.536798 3.809369 2.402816 0.000000 5.305067 2.457637 7.196001 8.775920 8.936259 2.510098 2.461537 3.104695 3.821215 1.543180 4.448503 4.965017 0.000000 6.722218 1.264805 6.153462 7.295502 7.628754 3.843025 1.400710 4.571589 4.940463 2.542591 5.958371 6.238546 1.534981 0.000000 9.108667 3.000598 3.693579 5.071787 5.102127 6.305833 1.419811 6.783083 7.456498 5.013849 8.194553 8.749159 3.845859 2.548613 0.000000 9.990645 4.389719 2.391484 4.865655 4.268277 7.310703 2.415309 7.569777 8.558554 6.109076 8.948611 9.784773 4.831534 3.766235 1.414956 0.000000 9.780921 2.918595 4.232144 4.224404 4.886213 6.895746 2.500445 7.602119 7.861770 5.514198 9.022290 9.235477 4.587938 3.080934 1.429518 2.468793 0.000000 11.931385 5.360085 2.467921 2.401264 2.419669 9.107204 4.259558 9.609159 10.180284 7.761509 11.032810 11.523331 6.673704 5.289008 2.841020 2.464430 2.467223 0.000000 11.371905 5.397309 1.379008 3.716110 2.859040 8.655491 3.720334 8.960817 9.857299 7.402026 10.351834 11.123112 6.174735 4.987810 2.452098 1.410150 2.853735 1.439453 0.000000 11.174931 4.271799 3.740321 2.824437 3.713933 8.294072 3.755883 8.973586 9.246291 6.904872 10.401453 10.630705 5.969856 4.475442 2.435519 2.820775 1.399971 1.421891 2.461170 0.000000 13.392222 6.739652 2.873004 1.380856 1.283088 10.564924 5.722958 11.068048 11.616016 9.207359 12.494927 12.972603 8.137662 6.741229 4.305308 3.788406 3.821234 1.464868 2.494082 2.536842 0.000000 15.486334 8.544761 5.168230 1.498596 2.730856 12.614234 7.945657 13.247094 13.540341 11.213209 14.686236 14.943907 10.269076 8.793010 6.535209 6.205294 5.722996 3.773272 4.941060 4.323031 2.447219 0.000000 16.031313 8.946107 6.551978 2.423743 4.221551 13.141882 8.727357 13.904062 13.943367 11.723180 15.340718 15.372023 10.911023 9.390771 7.364948 7.278253 6.326977 4.816119 6.135669 4.976258 3.710295 1.524233 0.000000 3.426457 5.139936 9.022479 11.264846 11.110037 2.129766 4.802980 1.105863 3.397884 2.718896 2.163541 3.854534 2.747005 4.232017 6.210171 6.852417 7.180865 9.025387 8.259591 8.518678 10.477145 12.736246 13.488715 0.000000 2.775777 5.551789 9.931186 11.873482 11.881682 2.161770 5.634368 1.120263 2.744124 2.784245 2.180148 3.311192 3.582217 4.890654 6.983966 7.738665 7.789124 9.744641 9.099910 9.128548 11.182102 13.343494 13.999983 1.800721 0.000000 2.764434 5.344351 11.105407 12.185544 12.672725 2.165983 6.439877 2.744381 1.119256 2.771302 3.301910 2.174971 4.259439 5.265301 7.685050 8.769752 8.067018 10.349613 10.041708 9.422038 11.765195 13.661558 14.051714 3.764502 2.576835 0.000000 3.431625 4.726603 11.012446 11.762483 12.428475 2.121409 6.215917 3.391976 1.106277 2.664712 3.855677 2.172319 4.004633 4.880552 7.412732 8.622996 7.631367 10.035331 9.857518 8.991319 11.442222 13.241530 13.539204 4.229214 3.756127 1.800617 0.000000 4.838040 2.477569 8.753291 9.505040 10.120353 2.108890 3.992481 3.412686 2.585834 1.104504 4.586844 4.015652 2.146826 2.628543 5.124142 6.370753 5.343453 7.730497 7.569241 6.714355 9.142064 10.992404 11.369575 3.750997 3.732603 2.956181 2.312110 0.000000 4.580433 3.228529 8.435710 9.684759 10.024347 2.167339 3.890515 2.732795 2.845427 1.119889 4.180413 4.254003 2.190582 2.887381 5.092081 6.128967 5.590703 7.748457 7.384886 6.930529 9.167576 11.160173 11.679477 3.028109 2.566041 2.701800 3.185329 1.788668 0.000000 2.061071 7.427060 11.488909 13.792251 13.631695 3.443010 7.341267 2.191826 3.847481 4.658628 1.102622 3.331405 5.163140 6.672271 8.749258 9.374232 9.680589 11.563263 10.780338 11.033399 13.013392 15.266167 15.992651 2.545113 2.484189 4.087119 4.888196 5.520163 4.853860 0.000000 2.121831 6.676515 11.190706 13.238021 13.222501 2.753948 6.829834 2.176478 3.280195 4.116874 1.111643 2.677457 4.506188 6.022449 8.241786 8.986718 9.072903 11.072255 10.387024 10.447526 12.531721 14.724219 15.383212 2.470918 3.098895 3.992359 4.075516 4.783909 4.714412 1.810526 0.000000 2.123095 6.497237 12.187381 13.490442 13.892357 2.749277 7.466402 3.276353 2.176774 4.097595 2.675305 1.111318 5.025990 6.303223 8.804062 9.837481 9.286782 11.570268 11.172214 10.678104 13.016930 14.984387 15.411570 4.066157 3.995337 3.095968 2.484285 4.219779 4.778046 3.663599 2.466953 0.000000 2.063029 7.165239 13.077587 14.202336 14.708122 3.443424 8.317829 3.852007 2.191475 4.638072 3.330866 1.102427 5.916011 7.099029 9.626667 10.711112 10.021021 12.357226 12.025543 11.403555 13.792481 15.690736 16.046526 4.889080 4.100778 2.481351 2.556881 4.699332 4.964848 4.112221 3.663760 1.810480 0.000000 5.356767 3.328205 6.918828 9.005683 8.892453 2.894639 2.542749 2.929459 4.309354 2.206593 4.298601 5.320224 1.106848 2.187608 3.948144 4.656910 4.956352 6.768156 6.055855 6.272230 8.223564 10.476061 11.245313 2.262093 3.298052 4.636879 4.726495 3.081267 2.508617 4.802854 4.434553 5.451475 6.317114 0.000000 5.280673 2.918086 7.583832 9.165018 9.325301 2.621343 3.003278 3.307214 3.945195 2.151373 4.375155 4.864122 1.108467 2.155540 4.319028 5.264098 5.031071 7.086784 6.587794 6.387453 8.535247 10.649085 11.281018 2.901718 4.064804 4.633510 4.043288 2.538190 3.081484 5.161885 4.158542 4.679450 5.864178 1.784317 0.000000 7.513508 3.220527 4.777270 7.086870 6.776532 4.924610 1.023098 5.085578 6.269030 3.895104 6.436340 7.391537 2.511031 2.060790 2.072798 2.516312 3.381190 4.755780 3.924156 4.508270 6.185456 8.519288 9.419085 4.346482 5.348265 6.551203 6.482905 4.406816 4.043127 6.878924 6.483879 7.453298 8.363901 2.159852 3.008643 0.000000 9.740613 4.916840 2.582502 5.824666 4.902004 7.222430 2.653438 7.276765 8.558035 6.157486 8.596036 9.687268 4.807815 4.050396 2.198074 1.095569 3.472157 3.445238 2.152304 3.916108 4.645368 7.091354 8.248096 6.451915 7.446454 8.777813 8.751504 6.593187 6.172871 8.913817 8.629380 9.741008 10.660274 4.399292 5.214265 2.304482 0.000000 9.311142 2.202783 5.321572 4.884568 5.855701 6.411785 2.744512 7.290691 7.232250 5.016826 8.686604 8.634543 4.314979 2.789292 2.183244 3.449920 1.089920 3.460852 3.943464 2.179623 4.713723 6.361684 6.747489 7.011833 7.494690 7.444611 6.885546 4.656976 5.142197 9.432479 8.743207 8.686280 9.352630 4.899433 4.741812 3.749288 4.368630 0.000000 11.799495 4.720606 4.625001 2.466193 4.028000 8.904324 4.656674 9.698940 9.738332 7.496454 11.120840 11.150952 6.698005 5.168668 3.432474 3.914519 2.164081 2.164905 3.445488 1.093855 2.748554 3.892015 4.240327 9.327570 9.846729 9.898024 9.378551 7.165181 7.522461 11.808681 11.168732 11.195765 11.859585 7.115209 7.095186 5.487727 5.009724 2.517837 0.000000 13.198765 7.337358 1.024073 3.663801 1.667458 10.542841 5.631599 10.753653 11.771739 9.315378 12.121523 13.017774 8.065239 6.929989 4.401989 3.234623 4.667047 2.468251 1.950613 3.878575 2.306315 4.365873 5.818484 9.991281 10.860218 11.933863 11.800193 9.514656 9.256807 12.472688 12.149857 13.063835 13.935130 7.852995 8.451076 5.705673 3.578196 5.743408 4.580853 0.000000 15.894931 9.006123 5.145546 2.120442 2.674669 13.021095 8.266025 13.629354 14.014714 11.665342 15.029824 15.371212 10.617422 9.179155 6.857008 6.403454 6.158609 4.076791 5.093152 4.784369 2.706862 1.104644 2.201235 13.055609 13.793289 14.205896 13.726932 11.473707 11.688489 15.599209 14.999117 15.346598 16.160766 10.796689 10.909148 8.774871 7.217583 6.858783 4.470883 4.281778 0.000000 15.800477 9.003695 5.131100 2.120426 2.658265 12.971270 8.260260 13.515797 13.909896 11.554180 14.983986 15.332278 10.626630 9.177756 6.851473 6.394336 6.157065 4.070422 5.082747 4.783565 2.697860 1.104577 2.201836 12.991142 13.533904 13.960193 13.675024 11.403231 11.406186 15.505624 15.085458 15.436975 16.080384 10.746051 11.090584 8.767869 7.206650 6.859592 4.474758 4.265927 1.789972 0.000000 17.132560 10.051251 7.329947 3.396012 4.857802 14.244369 9.795974 14.994965 15.046518 12.824442 16.434337 16.476897 12.003784 10.486647 8.420142 8.257241 7.417048 5.794536 7.052838 6.054380 4.573727 2.161870 1.105178 14.567530 15.081979 15.146656 14.639826 12.473591 12.769480 17.076215 16.475531 16.515435 17.148791 12.319502 12.369965 10.461787 9.191179 7.852364 5.343444 6.512340 2.549814 2.549713 0.000000 15.807359 8.669535 6.823234 2.679273 4.653664 12.901942 8.612686 13.744926 13.680769 11.517498 15.139269 15.077558 10.703783 9.185632 7.294380 7.333030 6.178685 4.922915 6.284335 4.894380 3.991683 2.178810 1.103285 13.348174 13.916722 13.859986 13.213670 11.095756 11.569327 15.843611 15.118276 15.051124 15.744916 11.120451 10.983337 9.352147 8.335859 6.500742 4.070605 6.167057 2.548942 3.115740 1.790234 0.000000 15.710558 8.665050 6.811945 2.678076 4.644188 12.849824 8.605628 13.630618 13.571399 11.403010 15.092080 15.035950 10.711231 9.182484 7.287715 7.323988 6.175386 4.916517 6.275052 4.891896 3.984875 2.178571 1.103227 13.283549 13.657918 13.606000 13.157695 11.020866 11.282105 15.749862 15.202328 15.141416 15.660406 11.069738 11.161967 9.344220 8.325470 6.499596 4.072792 6.155879 3.115143 2.550322 1.790397 1.790728 0.000000 0.8816564 0.0611446 0.0575376 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 16653 NPrTT= 84804 LenC2= 11908 LenP2D= 36931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1106.69618353516 -1106.83729532429 -0.141111789125 -1106.96504439868 -0.127749074391 -1106.23772698834 0.727317410340 -1107.06530007631 -0.827573087978 -1107.12890596404 -0.063605887723 -1107.13064404903 -0.001738084997 -1107.13081218632 -0.000168137286 -1107.13083830732 -0.000026121001 -1107.13084420901 -0.000005901685 -1107.13103269909 -0.000188490081 -1107.13103578235 -0.000003083265 -1107.13103503147 0.000000750881 -1107.13103592887 -0.000000897399 -1107.13103594196 -0.000000013093 -1107.13103594242 -0.000000000454 -1107.13103594244 -0.000000000019 -1107.13103594249 -0.000000000050 -1107.13103594 18 1.102724953591e+03 -6.208707793494e+03 2.187975966920e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24901807e-01 7.26939594e-02 -1.43336591e-03 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 8 8 8 8 8 7 7 6 6 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 0.016867319 0.004500036 -0.008263679 -0.009646917 0.071947095 -0.017887193 -0.034962963 -0.026949480 0.007898704 0.006662795 0.013247016 -0.003656538 -0.038587835 -0.055822074 0.015555218 0.001251620 0.016308370 -0.008443981 0.001767685 0.005689735 -0.001175100 -0.003667901 -0.009518146 0.007349263 -0.001676987 -0.006183425 0.008949247 0.000513060 -0.006915787 0.008459938 0.001232593 -0.002227832 -0.010751493 0.003645234 0.010479395 0.002472182 0.007950348 -0.000867429 0.001663637 -0.003325441 -0.077617284 0.018264287 0.014740620 -0.005832260 0.001156893 -0.002647323 0.006374966 -0.001562824 0.011133730 0.015881460 -0.004417078 0.002104634 0.003627534 -0.000985186 0.006745979 0.003065042 -0.000986107 -0.010132756 0.005800365 -0.001349254 0.034160590 0.033624147 -0.009617821 0.002300588 0.001248104 -0.000335613 -0.004980311 0.007883683 -0.001972988 0.001546106 0.000594944 0.000589880 0.000754359 0.004114650 -0.000150415 0.000722168 0.000872291 -0.003735620 0.000884039 -0.001577365 -0.002169467 0.003096040 -0.005404596 -0.001903174 0.002653038 -0.000366137 -0.000843957 -0.005636843 -0.004810930 -0.001400129 -0.004742494 -0.004612383 0.000861472 -0.003881906 -0.000435453 0.005332376 -0.004167799 0.001776735 0.006115126 -0.001756680 0.001258293 -0.000584587 -0.001151905 0.003385824 -0.002785835 0.001600343 0.003107410 -0.000921404 0.002016203 -0.004525811 0.001117262 -0.002329925 -0.004664298 0.001275297 0.000983805 -0.001326620 0.000333614 0.020104953 0.005661590 -0.001949111 -0.004117594 -0.000125032 -0.001040993 -0.004083317 0.000409221 0.001124434 -0.005561303 0.000669861 -0.000053349 0.000882461 0.000087461 0.003879947 0.000737889 -0.001832888 -0.003455883 0.077617284 0.013566533 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1107.14979090822 -1107.14994100281 -0.000150094590 -1107.14993964374 0.000001359072 -1107.14998437725 -0.000044733513 -1107.14998267943 0.000001697825 -1107.14998572384 -0.000003044415 -1107.14998730382 -0.000001579981 -1107.14998734234 -0.000000038520 -1107.14998734499 -0.000000002644 -1107.14998734502 -0.000000000030 -1107.14998734511 -0.000000000095 -1107.14998735 11 1.101930748513e+03 -6.174775948630e+03 2.171301178552e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816355 -18.781931 -18.773673 -18.759741 -18.753847 -14.060337 -13.999610 -10.041005 -10.023030 -9.985219 -9.975436 -9.965527 -9.941957 -9.940020 -9.929570 -9.928983 -9.926787 -9.924108 -9.922468 -9.922208 -9.916976 -9.907534 -9.902273 -1.019523 -0.972288 -0.967820 -0.934583 -0.933541 -0.880572 -0.845409 -0.787511 -0.730748 -0.715051 -0.701122 -0.695708 -0.685083 -0.644411 -0.615520 -0.589285 -0.585610 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2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 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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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13243 0.85935 0.95026 0.90142 1.16590 0.96022 1.27436 0.39521 0.16688 0.43937 1.13251 0.85918 0.97358 0.86169 1.31813 1.04050 1.02110 0.43943 0.21809 0.37971 1.13229 0.85944 0.94674 0.89896 1.08107 1.12027 1.25868 0.25027 0.36215 0.50380 1.13239 0.85928 0.95019 0.89971 1.04267 1.12003 1.25744 0.24390 0.30519 0.46135 1.13248 0.85925 0.96264 0.88506 1.21874 1.10138 1.06809 0.39775 0.29732 0.42109 1.15942 0.83086 0.83162 0.75940 0.89419 0.90233 1.20694 0.06519 0.04999 0.39235 1.15916 0.83108 0.82579 0.75267 0.97123 0.99184 1.15222 0.13393 0.17104 0.47449 1.17432 0.81420 0.73338 0.61194 0.89569 0.84051 0.90142 0.07467 0.10648 0.17600 1.17433 0.81419 0.73385 0.60778 0.85226 0.85259 0.93007 0.05518 0.12905 0.19823 1.17433 0.81421 0.73228 0.62738 0.79004 0.92130 0.91979 0.00514 0.13843 0.21158 1.17441 0.81415 0.74392 0.61699 0.82078 0.81775 0.94848 0.08449 0.11654 0.18653 1.17441 0.81414 0.74426 0.61511 0.89707 0.78303 0.90632 0.12668 0.09598 0.16184 1.17424 0.81411 0.72360 0.67102 0.86090 0.89682 0.92785 0.10373 0.16898 0.23119 1.17457 0.81404 0.78915 0.27405 0.89495 0.84585 0.72555 0.08564 0.03395 0.15572 1.17444 0.81406 0.77050 0.30156 0.81304 0.95768 0.78641 -0.11332 -0.24590 0.18731 1.17424 0.81409 0.73943 0.57344 0.90482 0.92162 0.83349 0.21128 0.16726 0.27135 1.17431 0.81409 0.74655 0.56109 0.92804 0.92153 0.79019 0.05866 0.13391 0.24060 1.17420 0.81394 0.74077 0.47383 0.87910 0.91029 0.86468 -0.03846 -0.15545 0.26267 1.17447 0.81387 0.77450 0.33419 0.91846 0.82836 0.77577 -0.00424 0.00548 0.18056 1.17440 0.81394 0.75329 0.58710 0.93200 0.93835 0.73279 0.03505 0.13655 0.22295 1.17459 0.81383 0.80071 0.22306 0.92160 0.79181 0.74230 0.05253 0.06660 0.16990 1.17445 0.81419 0.75184 0.60290 0.65332 0.93702 0.98081 0.04136 0.06815 0.19626 1.17421 0.81436 0.72595 0.68376 0.92456 0.86114 0.93650 0.20444 0.11822 0.22830 0.51638 0.28058 0.50879 0.29971 0.50942 0.29733 0.51340 0.26913 0.51090 0.22942 0.51043 0.30189 0.51577 0.26922 0.51195 0.29621 0.51206 0.29376 0.51570 0.26860 0.51527 0.26561 0.50265 0.23655 0.49648 0.19067 0.51016 0.23953 0.50480 0.18488 0.51165 0.22206 0.44378 0.16844 0.51277 0.25444 0.51269 0.25427 0.50691 0.27839 0.50847 0.25919 0.50847 0.25920 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 41 42 43 44 45 O O O O O N N C C 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 -0.245411 -0.243920 -0.413670 -0.272152 -0.343790 -0.092298 -0.463451 -0.328610 -0.347529 -0.334482 -0.324039 -0.318843 -0.572455 0.206543 0.554212 -0.611027 -0.368954 0.074404 0.198580 -0.326438 0.243070 -0.220303 -0.671447 0.203045 0.191499 0.193243 0.217470 0.259682 0.187674 0.215012 0.191841 0.194176 0.215697 0.219118 0.260807 0.312856 0.250312 0.310322 0.266288 0.387786 0.232782 0.233047 0.214697 0.232335 0.232325 0.00000 -4.52676473e-01 1.28622034e-01 3.29176380e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1506 0.3269 0.0837 1.1991 -136.5070 -135.1556 -138.6676 -19.5802 0.6706 -1.1495 0.2697 1.6212 -1.8909 -19.5802 0.6706 -1.1495 -495.8001 -8.2065 -13.6289 34.0522 149.2667 41.6865 -12.8191 -6.2699 -3.7955 4.5457 -21941.3144 -1566.0862 -244.1053 -274.1945 284.8583 87.6410 -72.3381 -1.0866 -74.2479 -3467.4913 -3538.7488 -303.3017 -17.6061 -18.9399 62.9645 0 -1107.1499873 7.533E-9 2.364E-5 0.200516,1.205315,-1.405831,-14.5574184,0.498573,-0.8546306 C01[X(C16H22N2O5)] -0.4526765 0.128622 0.0329176 @ 0.000010569 -0.000001434 -0.000000617 0.000032669 -0.000007274 -0.000004758 -0.000027898 0.000012164 -0.000003776 0.000019755 -0.000015638 -0.000054726 0.000067559 0.000050353 -0.000021101 -0.000014044 -0.000000836 -0.000031114 -0.000051739 -0.000074814 -0.000021547 0.000004112 0.000033058 -0.000007266 0.000005703 -0.000011356 0.000023315 -0.000026033 -0.000044309 0.000070504 -0.000005248 0.000027226 -0.000003564 -0.000000764 -0.000026530 -0.000008890 0.000040334 0.000046692 -0.000065036 0.000061717 0.000043840 0.000051832 0.000018153 -0.000028548 0.000016503 0.000005223 0.000011977 0.000003428 -0.000017022 0.000021325 0.000008828 -0.000002094 0.000002093 -0.000014682 -0.000003382 0.000007052 -0.000010276 0.000011418 0.000006806 -0.000003456 -0.000077248 -0.000040324 0.000074983 -0.000009190 0.000004754 0.000033924 0.000014815 0.000001681 0.000001022 -0.000012913 -0.000011840 0.000009653 -0.000009918 -0.000004630 0.000002006 -0.000007665 -0.000004336 -0.000007283 -0.000003213 0.000004154 -0.000005334 0.000017202 0.000024664 -0.000020675 0.000005205 -0.000005004 -0.000015771 -0.000004169 -0.000015276 0.000004133 0.000001931 -0.000012496 0.000005531 0.000008895 0.000008975 0.000008656 -0.000006949 0.000000762 -0.000002553 0.000002612 -0.000003162 0.000010959 -0.000036517 -0.000009668 0.000016055 -0.000009663 0.000009247 -0.000005597 0.000005280 -0.000004209 0.000004009 -0.000012580 -0.000001011 -0.000022625 -0.000001527 0.000000642 0.000003719 0.000003119 0.000003905 0.000018977 0.000004707 -0.000006192 -0.000001764 0.000002708 0.000009793 -0.000018267 -0.000006623 -0.000000362 -0.000009348 -0.000000251 0.000001607 -0.000001849 0.000002965 -0.000003521 -0.000006161 300.1815999999998 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000203140 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C16H22N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.1815999999998 0 1 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24942.inp" -scrdir="/scratch/" chk=000203140-Freq.chk nprocshared=4 mem=3GB #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 000203140 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 16 16 16 16 16 14 14 12 12 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 15.9949146 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 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 0 0 0 2 2 0 0 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 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| 0.000266 0.000050 0.091426 0.025712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.381624e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.3940365643 274 640 274 86 86 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 45 45 45 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 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.149009 0.000000 12.269873 6.687912 0.000000 13.990940 7.056846 4.249185 0.000000 14.169874 7.775302 2.583996 2.326619 0.000000 2.911693 4.253610 9.662983 11.116388 11.402299 0.000000 7.713416 2.350449 4.805495 6.473087 6.478966 4.943313 0.000000 2.485461 5.264642 9.812921 11.761415 11.781391 1.486867 5.377778 0.000000 2.482370 5.047994 10.929922 12.049641 12.527315 1.488270 6.165258 2.435978 0.000000 4.311137 2.898176 8.481616 9.718306 10.085739 1.481349 3.724349 2.480578 2.458180 0.000000 1.471027 6.606019 11.162264 13.197887 13.190669 2.479444 6.776586 1.538257 2.865380 3.825533 0.000000 1.473242 6.433411 12.139570 13.448125 13.848440 2.478599 7.405276 2.867739 1.536799 3.809370 2.402816 0.000000 5.305067 2.457638 7.196001 8.775920 8.936260 2.510098 2.461536 3.104695 3.821215 1.543180 4.448503 4.965017 0.000000 6.722217 1.264805 6.153462 7.295502 7.628755 3.843025 1.400710 4.571588 4.940462 2.542591 5.958371 6.238546 1.534981 0.000000 9.108666 3.000599 3.693578 5.071787 5.102127 6.305833 1.419811 6.783083 7.456498 5.013849 8.194553 8.749159 3.845859 2.548613 0.000000 9.990645 4.389719 2.391484 4.865654 4.268277 7.310704 2.415310 7.569777 8.558554 6.109075 8.948611 9.784773 4.831534 3.766236 1.414956 0.000000 9.780921 2.918595 4.232143 4.224404 4.886213 6.895746 2.500446 7.602118 7.861770 5.514198 9.022290 9.235478 4.587938 3.080935 1.429519 2.468793 0.000000 11.931385 5.360085 2.467920 2.401264 2.419669 9.107204 4.259558 9.609159 10.180284 7.761509 11.032810 11.523331 6.673704 5.289008 2.841020 2.464430 2.467223 0.000000 11.371905 5.397310 1.379007 3.716109 2.859040 8.655492 3.720334 8.960817 9.857299 7.402026 10.351834 11.123112 6.174735 4.987810 2.452098 1.410150 2.853735 1.439453 0.000000 11.174930 4.271799 3.740320 2.824437 3.713934 8.294072 3.755883 8.973586 9.246290 6.904871 10.401453 10.630705 5.969856 4.475442 2.435519 2.820775 1.399970 1.421891 2.461170 0.000000 13.392222 6.739653 2.873004 1.380855 1.283088 10.564925 5.722959 11.068049 11.616017 9.207359 12.494928 12.972604 8.137663 6.741229 4.305309 3.788406 3.821234 1.464869 2.494083 2.536843 0.000000 15.486334 8.544762 5.168230 1.498597 2.730856 12.614234 7.945658 13.247094 13.540342 11.213209 14.686236 14.943908 10.269076 8.793011 6.535209 6.205294 5.722996 3.773272 4.941060 4.323032 2.447219 0.000000 16.031312 8.946106 6.551977 2.423743 4.221550 13.141882 8.727357 13.904061 13.943366 11.723179 15.340717 15.372023 10.911023 9.390771 7.364948 7.278252 6.326976 4.816119 6.135668 4.976257 3.710294 1.524233 0.000000 3.426457 5.139935 9.022478 11.264845 11.110037 2.129766 4.802979 1.105863 3.397884 2.718896 2.163541 3.854535 2.747005 4.232017 6.210171 6.852417 7.180865 9.025387 8.259591 8.518677 10.477145 12.736246 13.488714 0.000000 2.775777 5.551789 9.931186 11.873482 11.881683 2.161770 5.634368 1.120263 2.744125 2.784246 2.180148 3.311193 3.582217 4.890654 6.983965 7.738665 7.789125 9.744641 9.099910 9.128548 11.182103 13.343494 13.999982 1.800722 0.000000 2.764434 5.344351 11.105407 12.185545 12.672726 2.165983 6.439877 2.744381 1.119257 2.771303 3.301911 2.174972 4.259440 5.265301 7.685050 8.769752 8.067018 10.349614 10.041708 9.422038 11.765196 13.661558 14.051714 3.764503 2.576835 0.000000 3.431625 4.726602 11.012445 11.762483 12.428475 2.121409 6.215917 3.391976 1.106277 2.664712 3.855677 2.172320 4.004633 4.880551 7.412732 8.622995 7.631367 10.035331 9.857518 8.991318 11.442222 13.241531 13.539203 4.229214 3.756127 1.800617 0.000000 4.838040 2.477568 8.753290 9.505039 10.120353 2.108890 3.992480 3.412686 2.585834 1.104504 4.586844 4.015653 2.146826 2.628542 5.124141 6.370752 5.343453 7.730496 7.569241 6.714354 9.142064 10.992404 11.369574 3.750997 3.732603 2.956182 2.312110 0.000000 4.580433 3.228529 8.435709 9.684759 10.024347 2.167339 3.890515 2.732795 2.845427 1.119888 4.180413 4.254003 2.190582 2.887381 5.092081 6.128967 5.590703 7.748457 7.384886 6.930529 9.167576 11.160173 11.679477 3.028109 2.566041 2.701800 3.185329 1.788667 0.000000 2.061070 7.427060 11.488909 13.792251 13.631696 3.443010 7.341267 2.191826 3.847481 4.658628 1.102622 3.331405 5.163140 6.672271 8.749258 9.374233 9.680590 11.563263 10.780339 11.033399 13.013393 15.266167 15.992651 2.545114 2.484189 4.087119 4.888196 5.520163 4.853860 0.000000 2.121831 6.676515 11.190706 13.238021 13.222502 2.753948 6.829834 2.176478 3.280195 4.116874 1.111643 2.677456 4.506188 6.022449 8.241786 8.986718 9.072903 11.072255 10.387024 10.447526 12.531722 14.724220 15.383212 2.470918 3.098896 3.992359 4.075516 4.783909 4.714412 1.810527 0.000000 2.123095 6.497236 12.187381 13.490442 13.892358 2.749277 7.466401 3.276353 2.176773 4.097595 2.675305 1.111317 5.025991 6.303222 8.804062 9.837481 9.286782 11.570268 11.172214 10.678104 13.016930 14.984387 15.411570 4.066158 3.995337 3.095968 2.484285 4.219779 4.778046 3.663599 2.466953 0.000000 2.063030 7.165239 13.077587 14.202337 14.708122 3.443424 8.317829 3.852007 2.191475 4.638073 3.330866 1.102427 5.916012 7.099029 9.626667 10.711112 10.021022 12.357226 12.025543 11.403555 13.792482 15.690737 16.046526 4.889080 4.100778 2.481351 2.556882 4.699332 4.964848 4.112220 3.663761 1.810480 0.000000 5.356767 3.328205 6.918828 9.005682 8.892453 2.894640 2.542749 2.929459 4.309354 2.206594 4.298601 5.320224 1.106848 2.187608 3.948143 4.656910 4.956352 6.768155 6.055855 6.272229 8.223564 10.476061 11.245312 2.262093 3.298053 4.636880 4.726496 3.081267 2.508618 4.802855 4.434553 5.451475 6.317115 0.000000 5.280673 2.918086 7.583831 9.165019 9.325301 2.621343 3.003278 3.307213 3.945194 2.151373 4.375155 4.864122 1.108467 2.155541 4.319028 5.264098 5.031071 7.086785 6.587794 6.387453 8.535247 10.649086 11.281018 2.901717 4.064804 4.633510 4.043288 2.538190 3.081484 5.161885 4.158541 4.679450 5.864179 1.784317 0.000000 7.513507 3.220528 4.777270 7.086870 6.776533 4.924610 1.023098 5.085578 6.269030 3.895103 6.436339 7.391537 2.511030 2.060791 2.072797 2.516312 3.381191 4.755780 3.924156 4.508270 6.185457 8.519289 9.419085 4.346482 5.348265 6.551203 6.482905 4.406815 4.043127 6.878924 6.483879 7.453298 8.363902 2.159852 3.008642 0.000000 9.740613 4.916841 2.582502 5.824666 4.902004 7.222430 2.653438 7.276765 8.558034 6.157485 8.596035 9.687267 4.807815 4.050396 2.198074 1.095569 3.472157 3.445238 2.152304 3.916108 4.645368 7.091354 8.248096 6.451915 7.446453 8.777813 8.751504 6.593187 6.172871 8.913817 8.629380 9.741008 10.660273 4.399291 5.214265 2.304482 0.000000 9.311142 2.202783 5.321571 4.884568 5.855702 6.411785 2.744512 7.290690 7.232250 5.016825 8.686604 8.634543 4.314979 2.789292 2.183244 3.449919 1.089920 3.460852 3.943463 2.179622 4.713724 6.361684 6.747489 7.011832 7.494689 7.444611 6.885545 4.656975 5.142197 9.432479 8.743207 8.686280 9.352630 4.899432 4.741812 3.749287 4.368630 0.000000 11.799495 4.720606 4.625000 2.466192 4.028000 8.904324 4.656675 9.698940 9.738332 7.496454 11.120841 11.150953 6.698005 5.168669 3.432474 3.914519 2.164081 2.164905 3.445488 1.093855 2.748553 3.892015 4.240326 9.327570 9.846730 9.898025 9.378551 7.165181 7.522462 11.808681 11.168733 11.195766 11.859586 7.115209 7.095187 5.487727 5.009724 2.517838 0.000000 13.198765 7.337359 1.024073 3.663800 1.667458 10.542841 5.631600 10.753653 11.771739 9.315378 12.121523 13.017774 8.065239 6.929990 4.401989 3.234623 4.667047 2.468251 1.950613 3.878575 2.306315 4.365872 5.818483 9.991281 10.860218 11.933863 11.800192 9.514656 9.256808 12.472689 12.149857 13.063835 13.935130 7.852994 8.451077 5.705673 3.578196 5.743408 4.580853 0.000000 15.894931 9.006124 5.145546 2.120442 2.674669 13.021096 8.266026 13.629354 14.014714 11.665343 15.029825 15.371212 10.617422 9.179156 6.857008 6.403454 6.158609 4.076792 5.093152 4.784369 2.706861 1.104644 2.201235 13.055609 13.793289 14.205897 13.726933 11.473707 11.688489 15.599210 14.999117 15.346599 16.160767 10.796689 10.909149 8.774871 7.217584 6.858784 4.470883 4.281778 0.000000 15.800477 9.003695 5.131101 2.120426 2.658264 12.971270 8.260261 13.515796 13.909896 11.554180 14.983986 15.332278 10.626630 9.177756 6.851473 6.394336 6.157064 4.070422 5.082746 4.783565 2.697860 1.104576 2.201836 12.991141 13.533904 13.960193 13.675024 11.403231 11.406186 15.505624 15.085459 15.436975 16.080384 10.746051 11.090585 8.767870 7.206651 6.859592 4.474757 4.265927 1.789971 0.000000 17.132559 10.051251 7.329946 3.396012 4.857801 14.244369 9.795974 14.994964 15.046518 12.824442 16.434337 16.476898 12.003784 10.486647 8.420142 8.257241 7.417048 5.794535 7.052838 6.054380 4.573726 2.161870 1.105179 14.567529 15.081979 15.146656 14.639826 12.473590 12.769480 17.076215 16.475531 16.515435 17.148791 12.319501 12.369966 10.461787 9.191179 7.852364 5.343443 6.512339 2.549814 2.549712 0.000000 15.807359 8.669535 6.823234 2.679273 4.653664 12.901943 8.612687 13.744926 13.680769 11.517498 15.139270 15.077558 10.703783 9.185632 7.294381 7.333030 6.178684 4.922915 6.284335 4.894381 3.991683 2.178811 1.103285 13.348173 13.916722 13.859986 13.213670 11.095756 11.569327 15.843612 15.118276 15.051124 15.744916 11.120451 10.983337 9.352147 8.335860 6.500743 4.070605 6.167057 2.548943 3.115740 1.790233 0.000000 15.710558 8.665051 6.811945 2.678077 4.644188 12.849824 8.605628 13.630618 13.571399 11.403010 15.092080 15.035951 10.711231 9.182484 7.287715 7.323988 6.175386 4.916517 6.275052 4.891896 3.984874 2.178572 1.103227 13.283549 13.657918 13.606001 13.157695 11.020866 11.282106 15.749863 15.202328 15.141417 15.660406 11.069738 11.161968 9.344221 8.325470 6.499597 4.072792 6.155879 3.115143 2.550322 1.790397 1.790728 0.000000 C16H22N2O5 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 0 0 0 0 0 300.1815999999998 AuxInfo=1/0/N:23,22,17,20,13,10,8,9,11,12,16,15,18,19,14,21,7,6,3,2,5,1,4/E:(7,8)(9,10)/CRV:3.3,4.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:45OO1OOO1NNCCCCCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s6;s1s8;s1s9;s10;s2s7s13;s7;s15;s15;;s3s16s18;s17s18;s4s5s18;s4;s22;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s7;s16;s17;s20;s3;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8816565 0.0611446 0.0575376 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= 16653 NPrTT= 84804 LenC2= 11908 LenP2D= 36931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 3.93D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 248 248 248 248 248 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1106.71387858051 -1106.84205915059 -0.128180570081 -1106.93924870334 -0.097189552745 -1106.29753660596 0.641712097383 -1107.09955851532 -0.802021909361 -1107.14591605615 -0.046357540835 -1107.14936044086 -0.003444384708 -1107.14983987537 -0.000479434513 -1107.14986137386 -0.000021498490 -1107.14987072708 -0.000009353214 -1107.14990367691 -0.000032949832 -1107.14990646212 -0.000002785214 -1107.14990581195 0.000000650173 -1107.14990660833 -0.000000796376 -1107.14990662547 -0.000000017148 -1107.14990662647 -0.000000001000 -1107.14990662657 -0.000000000097 -1107.14990662659 -0.000000000024 -1107.14990663 18 1.101931127425e+03 -6.174776417206e+03 2.171301346590e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 6.56D+02 1.52D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 2.00D+02 2.10D+00. 135 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.74D-01 5.90D-02. 135 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.94D-04 1.67D-03. 89 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 5.54D-08 2.40D-05. 11 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.87D-12 2.31D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 1.74D-15 4.24D-09. InvSVY: IOpt=1 It= 1 EMax= 1.64D-14 Solved reduced A of dimension 642 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 227.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 354.560 -2.659 207.295 -6.900 1.366 119.567 524.744 -34.394 436.509 -13.003 7.931 196.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4530.800S Mon Nov 6 23:29:49 2017 -18.81636 -18.78193 -18.77368 -18.75973 -18.75384 -14.06034 -13.99959 -10.04101 -10.02302 -9.98522 -9.97544 -9.96553 -9.94194 -9.94002 -9.92957 -9.92899 -9.92677 -9.92410 -9.92247 -9.92221 -9.91697 -9.90754 -9.90227 -1.01953 -0.97229 -0.96782 -0.93459 -0.93353 -0.88057 -0.84540 -0.78751 -0.73075 -0.71505 -0.70112 -0.69571 -0.68508 -0.64441 -0.61552 -0.58928 -0.58561 -0.57847 -0.55944 -0.53166 -0.52995 -0.50784 -0.50608 -0.48563 -0.46693 -0.44862 -0.44477 -0.44275 -0.43278 -0.42410 -0.42216 -0.41670 -0.40995 -0.40841 -0.39928 -0.39705 -0.39212 -0.37975 -0.37134 -0.36676 -0.35868 -0.35685 -0.35557 -0.35346 -0.34518 -0.34329 -0.33678 -0.32760 -0.32313 -0.31779 -0.31166 -0.30514 -0.30431 -0.30069 -0.27556 -0.26626 -0.25826 -0.24274 -0.21984 -0.21773 -0.20589 -0.20465 -0.17557 -0.09366 -0.04390 -0.03783 0.01113 0.03086 0.04328 0.04957 0.07693 0.07937 0.08259 0.08935 0.09507 0.09896 0.10213 0.10898 0.11590 0.11904 0.12504 0.12935 0.13350 0.13429 0.14282 0.14438 0.15443 0.15694 0.15924 0.16110 0.16496 0.17033 0.17230 0.17842 0.18042 0.18278 0.18783 0.19074 0.19528 0.20194 0.20420 0.20990 0.21584 0.21995 0.22728 0.23147 0.23660 0.24578 0.24962 0.25649 0.25980 0.26177 0.26457 0.27320 0.27689 0.28033 0.28718 0.29648 0.30392 0.30587 0.31845 0.32062 0.32301 0.32562 0.33344 0.33629 0.34171 0.34876 0.35405 0.35663 0.36428 0.36715 0.37188 0.37744 0.38089 0.38812 0.39339 0.39459 0.41134 0.41668 0.42110 0.42585 0.43152 0.43816 0.44661 0.45008 0.46151 0.46866 0.47456 0.48874 0.49540 0.50110 0.50920 0.51805 0.52847 0.54416 0.54674 0.59095 0.60733 0.61743 0.62613 0.63305 0.66956 0.68330 0.70236 0.70465 0.70688 0.72702 0.73247 0.74091 0.77037 0.78640 0.79688 0.81169 0.81828 0.82685 0.83782 0.84731 0.85672 0.87729 0.88268 0.89468 0.90096 0.91553 0.92188 0.93768 0.94204 0.95555 0.97320 0.97525 0.98093 0.98765 0.99915 1.00332 1.01638 1.02266 1.04283 1.05528 1.05850 1.06790 1.07377 1.07503 1.08611 1.09670 1.11069 1.11785 1.13129 1.14721 1.16831 1.17691 1.17916 1.20095 1.20717 1.24477 1.26389 1.27717 1.31728 1.33268 1.37994 1.41598 1.45705 1.48478 1.53399 1.64912 1.70554 1.71025 1.75011 1.76014 22.26206 22.42072 22.47941 22.48516 22.49285 22.54991 22.55551 22.57055 22.57387 22.60607 22.61191 22.64586 22.65357 22.66987 22.71491 22.77149 31.48410 31.53331 41.50304 41.52167 41.54215 41.54552 41.54760 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 41 42 43 44 45 O O O O O N N C C 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 -0.245447 -0.244004 -0.413658 -0.272161 -0.343760 -0.092227 -0.463441 -0.328375 -0.347559 -0.334611 -0.324038 -0.318774 -0.572566 0.206712 0.554337 -0.611054 -0.369075 0.074471 0.198475 -0.326383 0.242958 -0.220307 -0.671387 0.202986 0.191425 0.193221 0.217465 0.259718 0.187680 0.214995 0.191823 0.194145 0.215679 0.219133 0.260847 0.312858 0.250339 0.310323 0.266299 0.387792 0.232786 0.233052 0.214688 0.232312 0.232307 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 19 20 21 22 23 O O O O O N N C C C C C C C C C C C C C C C C -0.245447 -0.244004 -0.025866 -0.272161 -0.343760 -0.092227 -0.150583 0.066036 0.063128 0.112787 0.082780 0.091050 -0.092585 0.206712 0.554337 -0.360715 -0.058752 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