Gaussian 09 GINC-KIMIK2030 CBGUSER 000232085 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.22409999999985 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,16,17,12,13,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s12s16;s13s17;s10;s11;s20s21;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6543.inp" -scrdir="/scratch/" chk=000232085.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 000232085 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 16 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 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 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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 2 27 3 4 5 6 8 7 9 10 11 12 14 13 15 16 23 17 24 20 25 21 26 18 28 19 29 30 31 32 33 34 35 18 36 19 37 38 39 22 40 22 41 42 1.4486 0.988 1.532 1.5291 1.5317 1.4124 1.4031 1.4135 1.403 1.4016 1.4022 1.4053 1.4971 1.4064 1.4927 1.3966 1.0933 1.3963 1.0917 1.3978 1.0908 1.397 1.0929 1.3952 1.0888 1.3945 1.0884 1.0981 1.1032 1.103 1.1047 1.0946 1.1008 1.3964 1.088 1.3972 1.0873 1.0887 1.0886 1.3985 1.0886 1.3987 1.0886 1.0883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 10 3 3 12 4 4 13 3 3 16 4 4 17 5 5 20 5 5 21 6 6 18 7 7 19 6 6 6 30 30 31 7 7 7 33 33 34 8 8 18 9 9 19 12 12 16 13 13 17 10 10 22 11 11 22 20 20 21 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 3 4 5 4 5 5 6 8 8 7 9 9 10 11 11 12 14 14 13 15 15 16 23 23 17 24 24 20 25 25 21 26 26 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 22 40 40 22 41 41 21 42 42 110.8377 109.4314 103.2231 107.6116 113.4019 111.104 111.6096 122.2298 119.1574 118.6093 121.6122 119.3591 119.0277 121.4788 118.8804 119.6329 119.6471 122.7003 117.636 119.3319 122.2074 118.4604 121.4109 120.0945 118.4946 121.1473 120.3029 118.5495 120.0444 120.1475 119.8081 120.1953 119.2621 120.5405 120.9193 119.6439 119.4364 120.931 119.471 119.5979 112.7001 110.7363 112.4328 106.8733 106.4375 107.3184 110.0239 113.3399 111.7128 107.9352 105.5978 107.8683 119.762 119.9405 120.2975 119.7752 119.9578 120.2663 119.6352 120.0907 120.2737 119.7822 120.0571 120.1606 120.1972 119.8105 119.9922 120.0666 119.8824 120.0501 119.8583 120.07 120.0712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 27 27 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 14 14 3 3 3 12 12 12 4 4 15 15 4 4 4 13 13 13 3 3 23 23 4 4 24 24 5 5 25 25 5 5 26 26 6 6 28 28 7 7 29 29 8 8 36 36 9 9 37 37 10 10 40 40 11 11 41 41 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 3 4 5 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 12 14 12 14 16 23 16 23 13 15 13 15 17 24 17 24 20 25 20 25 21 26 21 26 18 28 18 28 30 31 32 30 31 32 19 29 19 29 33 34 35 33 34 35 18 36 18 36 19 37 19 37 22 40 22 40 22 41 22 41 16 38 16 38 17 39 17 39 12 38 12 38 13 39 13 39 21 42 21 42 20 42 20 42 57.4553 178.4883 -63.3798 -57.5224 123.1716 -172.166 8.528 61.1665 -118.1395 -43.0278 137.3396 75.2704 -104.3622 -158.329 22.0384 150.9268 -30.0962 31.1484 -149.8746 -96.499 82.478 179.2238 -2.2938 -1.4665 177.0158 -179.4687 0.559 1.2 -178.7722 179.6164 -0.5928 -0.7498 179.041 -179.9223 -0.0968 0.4355 -179.739 179.7147 -0.3389 0.7453 -179.3083 -179.8314 -0.3517 -0.8351 178.6446 0.7261 -179.5107 -177.8323 1.9309 171.9683 -68.3758 51.6678 -9.5205 110.1354 -129.821 0.4635 -179.4003 -179.3352 0.8011 70.5641 -168.4907 -46.3826 -109.6433 11.3019 133.41 -0.1602 179.7653 179.8125 -0.262 0.1818 179.8961 -179.6467 0.0676 -0.1948 179.9173 179.8586 -0.0293 0.3729 -179.9699 -179.1 0.5572 0.3282 -179.8923 -179.4355 0.344 0.1553 -179.8819 -179.9811 -0.0183 -0.6138 179.6071 179.4609 -0.3182 -0.4788 179.5585 179.8078 -0.1549 -0.2708 179.9835 179.6168 -0.1288 0.1818 179.9275 -179.4748 0.2709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13655 LenP2D= 44264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.33D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00431 0.00686 0.00773 0.00883 0.01200 0.01406 0.01487 0.01567 0.01844 0.02012 0.02070 0.02077 0.02084 0.02088 0.02096 0.02099 0.02102 0.02108 0.02108 0.02114 0.02116 0.02120 0.02129 0.02131 0.02132 0.02139 0.02145 0.02168 0.02180 0.02238 0.02698 0.03088 0.06921 0.07124 0.07197 0.07347 0.07509 0.09461 0.09955 0.14707 0.15388 0.15859 0.15975 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16013 0.16018 0.16026 0.16040 0.16099 0.16161 0.16299 0.20601 0.21839 0.21998 0.22013 0.22032 0.22414 0.22646 0.22791 0.23845 0.24032 0.24756 0.25333 0.26269 0.28321 0.29592 0.30350 0.32370 0.32884 0.33193 0.33275 0.33415 0.33569 0.33735 0.33961 0.34282 0.34403 0.34500 0.34783 0.34891 0.34955 0.34964 0.34975 0.34976 0.34993 0.35014 0.35043 0.35119 0.35133 0.37023 0.38902 0.39386 0.41534 0.41718 0.41761 0.42242 0.43968 0.44355 0.45397 0.45428 0.45541 0.45649 0.45793 0.45908 0.46001 0.46200 0.46429 0.48165 0.49277 0.55204 0.55823 RFO step: Lambda=-1.49812514D-07. 1 2 3 0.00226290 0.00000209 0.00000000 0.00000130 0.00000005 0.00000005 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 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 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 2.82786 1.87147 2.94232 2.93097 2.92893 2.70912 2.68031 2.71014 2.67776 2.67721 2.68479 2.68097 2.87884 2.68228 2.87244 2.66762 2.06784 2.66841 2.06722 2.67257 2.06933 2.66721 2.06950 2.66768 2.07328 2.66819 2.07291 2.08573 2.09053 2.09304 2.08377 2.08701 2.08457 2.66440 2.07030 2.66411 2.07036 2.07062 2.07111 2.67024 2.07102 2.67369 2.07111 2.07081 1.88502 1.92838 1.81098 1.88083 1.95611 1.93371 1.94882 2.13262 2.08158 2.06793 2.11902 2.08663 2.07721 2.13772 2.07376 2.07152 2.07180 2.16392 2.04746 2.06225 2.16459 2.05634 2.13008 2.07565 2.07745 2.12729 2.08176 2.07414 2.10510 2.08976 2.08832 2.10711 2.07537 2.10063 2.13187 2.06808 2.08322 2.13546 2.06432 2.08340 1.92706 1.96053 1.94386 1.86526 1.86474 1.89822 1.93089 1.92568 1.95526 1.90239 1.85302 1.89445 2.08611 2.09201 2.10507 2.08389 2.09307 2.10623 2.07825 2.09768 2.10723 2.08012 2.09738 2.10567 2.10022 2.08766 2.09530 2.09810 2.09009 2.09498 2.08422 2.09935 2.09961 1.33599 -2.84747 -0.77890 -0.85589 2.33579 -2.86630 0.32538 1.22730 -1.86420 -0.84959 2.31915 1.23124 -1.88320 -2.87068 0.29806 2.52592 -0.63666 0.41435 -2.74823 -1.77932 1.34128 -3.11818 0.02542 -0.02630 3.11730 3.11860 -0.02840 0.02523 -3.12176 -3.13180 0.01334 -0.01721 3.12793 3.12900 -0.01377 0.01390 -3.12887 3.13470 -0.01109 0.01407 -3.13172 -3.13678 -0.00826 -0.01537 3.11315 0.01012 -3.13727 -3.13335 0.00245 -2.86373 -0.78356 1.35071 0.27984 2.36002 -1.78890 0.00835 -3.13727 -3.13656 0.00100 1.25624 -2.92039 -0.80765 -1.88182 0.22474 2.33748 -0.00685 3.13585 3.14015 -0.00034 -0.00092 3.14031 -3.14134 -0.00010 -0.00347 3.13765 -3.14087 0.00025 0.00604 3.14138 -3.12230 0.01304 0.00839 -3.14100 -3.12736 0.00643 0.00453 3.14153 -3.13299 0.00401 -0.01012 3.13931 3.13035 -0.00340 -0.00831 3.13790 3.13365 -0.00333 -0.00610 3.13924 3.13597 -0.00187 0.00482 -3.14053 -3.13050 0.00734 0.00000 0.00002 -0.00006 -0.00001 0.00006 -0.00006 0.00003 -0.00001 -0.00005 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 0.00001 0.00000 -0.00007 0.00005 0.00004 -0.00006 0.00002 -0.00008 0.00005 0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00009 0.00007 -0.00001 -0.00004 0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 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0.00027 0.00021 -0.00028 -0.00035 -0.00019 -0.00004 0.00035 0.00051 0.00031 0.00035 0.00009 0.00014 -0.00025 -0.00024 -0.00004 -0.00003 0.00015 0.00013 0.00021 0.00020 -0.00039 -0.00060 -0.00068 -0.00047 -0.00067 -0.00075 0.00004 -0.00002 0.00010 0.00004 -0.00046 -0.00042 -0.00051 -0.00053 -0.00049 -0.00058 -0.00004 0.00003 0.00009 0.00016 -0.00017 -0.00009 -0.00032 -0.00024 -0.00008 -0.00006 -0.00013 -0.00011 -0.00003 -0.00003 -0.00004 -0.00004 -0.00008 0.00003 -0.00007 0.00005 0.00015 -0.00003 0.00020 0.00003 0.00003 -0.00009 -0.00004 -0.00016 -0.00008 0.00009 -0.00016 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00004 0.00006 0.00004 0.00006 0.00014 0.00002 -0.00019 -0.00002 0.00021 -0.00011 0.00009 0.00004 -0.00010 0.00001 0.00007 -0.00003 -0.00002 -0.00009 -0.00003 0.00000 0.00001 0.00006 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00007 0.00001 0.00003 0.00008 -0.00011 0.00000 0.00001 0.00004 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00055 -0.00010 -0.00005 -0.00017 -0.00050 0.00032 0.00041 -0.00047 0.00003 -0.00025 0.00017 0.00008 0.00019 -0.00013 -0.00006 0.00001 -0.00030 0.00029 -0.00003 -0.00011 0.00015 -0.00004 0.00003 0.00001 -0.00004 -0.00005 0.00009 -0.00002 0.00004 -0.00002 0.00007 -0.00002 -0.00005 0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00003 -0.00026 0.00001 -0.00012 0.00031 0.00005 -0.00010 0.00004 0.00001 0.00006 0.00010 -0.00010 -0.00001 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00000 -0.00004 0.00004 0.00002 -0.00001 -0.00001 0.00006 -0.00005 -0.00001 -0.00003 -0.00002 0.00005 -0.00002 -0.00002 0.00005 0.00066 0.00068 0.00097 0.00177 0.00250 0.00166 0.00238 0.00174 0.00247 -0.00084 -0.00053 -0.00034 -0.00003 -0.00088 -0.00057 -0.00110 -0.00071 -0.00144 -0.00105 -0.00108 -0.00069 0.00069 0.00052 -0.00004 -0.00021 -0.00073 -0.00083 -0.00004 -0.00014 0.00018 0.00025 -0.00013 -0.00006 -0.00003 0.00015 0.00028 0.00046 0.00038 0.00041 -0.00001 0.00003 -0.00033 -0.00036 0.00004 0.00001 0.00013 0.00012 0.00029 0.00027 -0.00220 -0.00250 -0.00261 -0.00237 -0.00267 -0.00278 -0.00007 -0.00008 -0.00014 -0.00015 -0.00085 -0.00082 -0.00091 -0.00078 -0.00075 -0.00084 0.00004 0.00007 0.00014 0.00018 -0.00022 -0.00016 -0.00039 -0.00034 -0.00003 -0.00002 -0.00006 -0.00006 -0.00004 -0.00001 -0.00001 0.00002 -0.00014 -0.00002 -0.00012 0.00000 0.00013 -0.00004 0.00014 -0.00003 0.00005 -0.00007 0.00002 -0.00010 0.00001 0.00018 -0.00005 0.00013 0.00003 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00002 2.82800 1.87149 2.94214 2.93096 2.92914 2.70902 2.68040 2.71019 2.67766 2.67722 2.68486 2.68094 2.87882 2.68220 2.87241 2.66761 2.06785 2.66848 2.06724 2.67257 2.06932 2.66719 2.06951 2.66770 2.07329 2.66826 2.07293 2.08576 2.09062 2.09293 2.08377 2.08702 2.08462 2.66444 2.07031 2.66409 2.07037 2.07062 2.07112 2.67025 2.07103 2.67369 2.07111 2.07082 1.88504 1.92893 1.81088 1.88078 1.95595 1.93321 1.94914 2.13303 2.08111 2.06796 2.11877 2.08680 2.07729 2.13791 2.07364 2.07146 2.07181 2.16362 2.04775 2.06222 2.16447 2.05649 2.13004 2.07568 2.07746 2.12725 2.08171 2.07422 2.10508 2.08980 2.08829 2.10717 2.07535 2.10058 2.13187 2.06804 2.08326 2.13545 2.06434 2.08339 1.92709 1.96027 1.94387 1.86514 1.86504 1.89827 1.93079 1.92572 1.95527 1.90244 1.85312 1.89435 2.08610 2.09199 2.10509 2.08387 2.09309 2.10622 2.07825 2.09764 2.10727 2.08015 2.09737 2.10566 2.10028 2.08761 2.09529 2.09807 2.09007 2.09503 2.08420 2.09933 2.09965 1.33665 -2.84680 -0.77793 -0.85412 2.33829 -2.86464 0.32776 1.22904 -1.86173 -0.85043 2.31862 1.23090 -1.88323 -2.87156 0.29749 2.52482 -0.63738 0.41292 -2.74928 -1.78040 1.34059 -3.11749 0.02594 -0.02635 3.11708 3.11787 -0.02923 0.02519 -3.12191 -3.13162 0.01359 -0.01734 3.12787 3.12897 -0.01363 0.01418 -3.12842 3.13508 -0.01068 0.01407 -3.13169 -3.13711 -0.00862 -0.01533 3.11316 0.01025 -3.13715 -3.13306 0.00272 -2.86593 -0.78606 1.34810 0.27748 2.35735 -1.79168 0.00828 -3.13735 -3.13670 0.00085 1.25539 -2.92121 -0.80856 -1.88260 0.22399 2.33664 -0.00681 3.13593 3.14029 -0.00016 -0.00113 3.14015 3.14146 -0.00044 -0.00349 3.13763 -3.14093 0.00019 0.00600 3.14137 -3.12231 0.01306 0.00825 -3.14103 -3.12748 0.00643 0.00466 3.14149 -3.13285 0.00398 -0.01008 3.13924 3.13037 -0.00350 -0.00830 3.13808 3.13360 -0.00320 -0.00607 3.13926 3.13599 -0.00186 0.00482 -3.14051 -3.13053 0.00732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000086 0.000019 0.009888 0.002263 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.581511e-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 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 22 2 27 3 4 5 6 8 7 9 10 11 12 14 13 15 16 23 17 24 20 25 21 26 18 28 19 29 30 31 32 33 34 35 18 36 19 37 38 39 22 40 22 41 42 1.4964 0.9903 1.557 1.551 1.5499 1.4336 1.4184 1.4341 1.417 1.4167 1.4207 1.4187 1.5234 1.4194 1.52 1.4116 1.0943 1.4121 1.0939 1.4143 1.095 1.4114 1.0951 1.4117 1.0971 1.4119 1.0969 1.1037 1.1063 1.1076 1.1027 1.1044 1.1031 1.4099 1.0956 1.4098 1.0956 1.0957 1.096 1.413 1.0959 1.4149 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 6 2 2 7 2 2 10 3 3 12 4 4 13 3 3 16 4 4 17 5 5 20 5 5 21 6 6 18 7 7 19 6 6 6 30 30 31 7 7 7 33 33 34 8 8 18 9 9 19 12 12 16 13 13 17 10 10 22 11 11 22 20 20 21 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 27 3 4 5 4 5 5 6 8 8 7 9 9 10 11 11 12 14 14 13 15 15 16 23 23 17 24 24 20 25 25 21 26 26 18 28 28 19 29 29 30 31 32 31 32 32 33 34 35 34 35 35 18 36 36 19 37 37 16 38 38 17 39 39 22 40 40 22 41 41 21 42 42 108.0036 110.4883 103.7618 107.7634 112.077 110.7932 111.659 122.19 119.2659 118.4837 121.4112 119.5553 119.0156 122.4824 118.8179 118.6891 118.7055 123.9834 117.3109 118.1584 124.0216 117.8197 122.0444 118.9258 119.0291 121.8848 119.2759 118.8392 120.6132 119.7346 119.6519 120.7283 118.9101 120.3574 122.1473 118.4922 119.3597 122.3529 118.2767 119.37 110.4124 112.33 111.375 106.8717 106.8415 108.7601 110.6317 110.3334 112.0279 108.9987 106.1705 108.5439 119.5252 119.8631 120.6117 119.3982 119.9238 120.6779 119.0748 120.1881 120.7355 119.1823 120.1711 120.646 120.3337 119.6142 120.0521 120.2123 119.7535 120.0333 119.4172 120.2839 120.2986 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 27 27 27 1 1 4 4 5 5 1 1 3 3 5 5 1 1 3 3 4 4 2 2 8 8 2 2 6 6 2 2 9 9 2 2 7 7 2 2 11 11 2 2 10 10 3 3 14 14 3 3 3 12 12 12 4 4 15 15 4 4 4 13 13 13 3 3 23 23 4 4 24 24 5 5 25 25 5 5 26 26 6 6 28 28 7 7 29 29 8 8 36 36 9 9 37 37 10 10 40 40 11 11 41 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 3 4 5 6 8 6 8 6 8 7 9 7 9 7 9 10 11 10 11 10 11 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.22409999999985 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AuxInfo=1/0/N:14,15,22,20,21,18,19,16,17,12,13,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s12s16;s13s17;s10;s11;s20s21;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496439 0.000000 2.508918 1.557011 0.000000 2.397749 1.551005 2.577831 0.000000 2.461060 1.549926 2.557330 2.565617 0.000000 3.049331 2.618733 1.433607 3.914760 3.260330 0.000000 2.882249 2.604029 3.273987 1.434146 3.900067 4.523844 0.000000 3.687046 2.568119 1.418359 2.873055 3.537082 2.450803 3.335192 0.000000 3.586232 2.565485 3.568281 1.417010 2.857194 4.929901 2.456852 3.616664 0.000000 3.727985 2.601506 2.926067 3.540099 1.416719 3.420933 4.913488 3.624422 3.539748 0.000000 2.823242 2.558049 3.845175 3.269761 1.420729 4.428151 4.500838 4.886758 3.374795 2.440913 0.000000 4.401894 3.902958 2.453920 5.013588 4.535146 1.418707 5.476647 2.791645 5.971289 4.407438 5.776294 0.000000 4.222471 3.887504 4.555578 2.448010 4.994945 5.868591 1.419402 4.334407 2.791404 5.929532 5.471532 6.731491 0.000000 2.978636 3.115239 2.611036 4.613524 3.395230 1.523416 5.277468 3.881932 5.640523 3.719377 4.173617 2.513324 6.686050 0.000000 2.820856 3.093666 3.389148 2.608956 4.593667 4.289514 1.520030 3.606506 3.882920 5.650309 5.214709 5.127054 2.517736 4.939431 0.000000 4.875152 3.886190 2.475708 4.271269 4.748750 2.851918 4.566780 1.411642 4.962929 4.579200 6.140287 2.432122 5.468634 4.372591 4.591341 0.000000 4.742930 3.881470 4.783037 2.472985 4.256330 6.192934 2.859093 4.566739 1.412064 4.877334 4.616671 7.142351 2.433560 6.981157 4.376808 5.810047 0.000000 5.167959 4.415080 2.859133 5.176024 5.164180 2.477274 5.512578 2.437695 6.005566 4.919901 6.523162 1.411677 6.580318 3.837535 5.270207 1.409940 7.001205 0.000000 5.000866 4.403119 5.192050 2.852688 5.157746 6.595913 2.480570 4.876111 2.436350 5.935938 5.538513 7.479259 1.411944 7.434395 3.841412 6.039434 1.409785 7.261484 0.000000 4.849472 3.897461 4.321980 4.745711 2.459240 4.643325 6.162192 4.996897 4.488394 1.414262 2.819151 5.552544 7.087179 4.674066 6.970611 5.858424 5.718317 6.112367 6.921369 0.000000 4.192238 3.867519 4.989179 4.546779 2.461672 5.426961 5.837150 5.975183 4.359593 2.822244 1.411425 6.689861 6.707615 5.041503 6.620546 7.144423 5.497849 7.462677 6.583262 2.441797 0.000000 5.041953 4.398704 5.187242 5.164674 2.849344 5.521370 6.560350 6.027162 4.843905 2.452612 2.450245 6.598917 7.433777 5.260742 7.392357 7.030817 6.001152 7.291535 7.216072 1.413029 1.414856 0.000000 3.955297 2.738432 2.170370 2.434924 3.692570 3.441233 2.833916 1.094253 2.917398 3.863671 4.946090 3.885867 3.562956 4.773746 3.481146 2.165469 3.648983 3.424094 3.932333 5.188639 6.037405 6.145484 0.000000 3.903596 2.745616 3.727328 2.172704 2.425663 4.965938 3.447655 3.889026 1.093927 2.819892 2.902684 6.016841 3.885295 5.578513 4.774938 5.181297 2.163511 6.126958 3.421536 3.556096 3.623060 3.911317 3.336595 0.000000 4.101781 2.814917 2.561172 3.702949 2.178327 3.025208 4.964912 2.951537 3.786372 1.095042 3.436125 3.732729 5.975607 3.698373 5.629269 3.692004 5.060949 4.039996 6.036226 2.175224 3.917260 3.441105 3.302475 3.200973 0.000000 2.493854 2.726679 4.186733 3.206794 2.173048 4.812680 4.188387 5.259539 3.483992 3.429830 1.095134 6.218011 5.115143 4.479805 4.804553 6.574548 4.580841 6.987873 5.296625 3.914130 2.180323 3.444396 5.260379 3.309453 4.337016 0.000000 0.990338 2.033763 2.808195 3.253894 2.502875 2.912607 3.864150 4.160236 4.321011 3.651127 2.723646 4.292401 5.207976 2.367955 3.713563 5.225742 5.565274 5.281998 5.936696 4.628327 3.936252 4.749287 4.603010 4.438352 4.103720 2.511397 0.000000 5.090188 4.782994 3.443274 6.002377 5.287189 2.168286 6.457034 3.888750 6.983485 5.108991 6.426739 1.097134 7.747766 2.669602 5.984143 3.425077 8.192231 2.171464 8.535328 6.108433 7.245351 7.109901 4.982961 6.979026 4.494225 6.870875 4.807905 0.000000 4.902886 4.766233 5.304874 3.437664 5.983501 6.530826 2.166373 5.025966 3.888335 6.949874 6.441711 7.302182 1.096939 7.348520 2.675321 6.016291 3.426004 7.095889 2.171655 8.142657 7.712160 8.486593 4.309951 4.982224 6.953067 5.995985 5.890603 8.286126 0.000000 4.071818 4.172274 3.491490 5.673010 4.303966 2.170684 6.335623 4.608893 6.654209 4.374428 5.055203 2.588935 7.740239 1.103720 5.935373 4.823501 8.006244 3.994132 8.486837 5.154783 5.742397 5.789445 5.587672 6.520853 4.254468 5.437413 3.401370 2.287978 8.383282 0.000000 2.845810 2.918527 2.876123 4.465214 2.718544 2.196642 5.353066 4.226532 5.310102 3.050733 3.295135 3.346586 6.725328 1.106261 5.268848 4.927013 6.700020 4.577191 7.315016 3.818758 4.015497 4.245056 4.976551 5.086463 3.314825 3.712351 2.086461 3.579512 7.494295 1.775036 0.000000 2.711828 3.345383 3.063630 4.722627 3.892500 2.185749 5.145210 4.347346 5.903580 4.523491 4.468366 3.140334 6.561676 1.107587 4.553695 4.901751 7.174261 4.413638 7.458699 5.509396 5.462248 5.923310 5.172032 6.000319 4.602315 4.506785 2.080555 3.251786 7.107448 1.775754 1.799633 0.000000 2.443531 3.235007 3.787823 3.011354 4.617770 4.490792 2.169699 4.345064 4.306702 5.829713 4.989142 5.477822 3.169192 4.796245 1.102685 5.372801 4.891613 5.871656 4.431396 7.068376 6.390686 7.313632 4.342003 5.118212 5.976155 4.403310 3.248593 6.219493 3.310560 5.802968 5.055844 4.221354 0.000000 3.907865 4.162002 4.330779 3.494391 5.660040 5.201690 2.167217 4.302741 4.615963 6.677331 6.272316 5.868648 2.588264 5.920868 1.104397 5.110197 4.830269 5.842286 3.996091 8.008728 7.672367 8.449813 4.073291 5.596771 6.591117 5.820891 4.783672 6.709940 2.282554 6.868145 6.327164 5.486059 1.796805 0.000000 2.774805 2.911267 2.712875 2.874876 4.457545 3.426332 2.187487 2.925861 4.225277 5.348766 5.295154 4.114307 3.338092 4.213283 1.103108 3.732253 4.923494 4.259497 4.568859 6.725900 6.681430 7.304168 3.096034 4.978941 5.173646 5.057873 3.514465 4.951678 3.570447 5.128810 4.719445 3.889077 1.763598 1.792048 0.000000 5.793964 4.743630 3.460491 4.854128 5.597719 3.947359 5.021595 2.175570 5.376684 5.360888 6.987490 3.432272 5.686974 5.468062 5.135053 1.095557 6.009252 2.182044 6.156797 6.588406 7.967521 7.801398 2.488151 5.641613 4.425761 7.422747 6.228810 4.339416 6.156568 5.895084 6.003317 5.979625 6.038668 5.478715 4.366102 0.000000 5.674047 4.742042 5.635456 3.458689 4.841770 7.028039 3.954581 5.368174 2.176628 5.275080 5.093186 7.951914 3.433846 7.804482 5.472339 6.550700 1.095586 7.767393 2.182633 5.901064 5.739798 6.121728 4.427121 2.486270 5.490750 5.153236 6.430737 8.999529 4.340456 8.798768 7.434805 8.077378 5.969003 5.902388 6.000025 6.671359 0.000000 6.231299 5.510797 3.954785 6.235395 6.222583 3.464144 6.503299 3.437286 7.029325 5.878214 7.584080 2.179228 7.505990 4.692499 6.192693 2.183499 7.966692 1.095723 8.187652 6.991119 8.474851 8.220262 4.336435 7.141829 4.942189 8.070992 6.312377 2.500589 7.953627 4.651754 5.484309 5.252818 6.818835 6.660717 5.157367 2.527816 8.703013 0.000000 6.058083 5.499104 6.252024 3.948603 6.217621 7.658361 3.466832 5.837454 3.436077 6.953904 6.535846 8.490649 2.179505 8.522630 4.697209 6.914817 2.182627 8.186604 1.095987 7.879684 7.512972 8.140052 4.844556 4.333568 7.040350 6.262599 7.000898 9.555597 2.500777 9.573103 8.410457 8.527265 5.285539 4.652429 5.475065 6.910846 2.527428 9.065390 0.000000 5.815514 4.775161 4.942584 5.599805 3.447542 5.153854 7.005712 5.441240 5.271620 2.175556 3.915065 5.837291 7.894600 5.275730 7.818095 6.099780 6.430656 6.288953 7.669146 1.095937 3.437358 2.179164 5.664547 4.305688 2.497576 5.010004 5.580019 6.324236 8.952258 5.588925 4.506702 6.217382 7.996084 8.830614 7.492474 6.744314 6.519700 7.050752 8.592029 0.000000 4.822707 4.732308 5.958248 5.297199 3.451102 6.374691 6.490865 6.979889 5.073548 3.918192 2.174548 7.674052 7.279125 5.850213 7.256819 8.184320 6.076069 8.497327 7.117301 3.436970 1.095984 2.180646 7.003003 4.401521 5.013212 2.508839 4.539760 8.189284 8.244716 6.533023 4.804756 6.146286 6.907623 8.282313 7.422315 9.012369 6.254721 9.517844 7.983325 4.346380 0.000000 6.098209 5.494481 6.249537 6.223805 3.945165 6.513562 7.620873 7.057397 5.804386 3.446361 3.444168 7.528710 8.441955 6.179332 8.478032 8.005347 6.873936 8.225615 8.137771 2.181556 2.183360 1.095826 7.167808 4.822932 4.346126 4.351853 5.756240 7.970625 9.502735 6.601074 5.139131 6.859305 8.377708 9.532595 8.399351 8.748514 6.872606 9.108652 9.013342 2.514469 2.516261 0.000000 0.3231357 0.3029234 0.2007370 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= 254 254 254 255 255 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 14878 NPrTT= 75988 LenC2= 13616 LenP2D= 43948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.80D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 255 255 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.863193669640 -885.999463587579 -0.136269917939 -886.214487329429 -0.215023741850 -886.219525850458 -0.005038521029 -886.233999045813 -0.014473195356 -886.235687293527 -0.001688247713 -886.235716341867 -0.000029048340 -886.235726108166 -0.000009766300 -886.235560905122 0.000165203045 -886.235561467822 -0.000000562700 -886.235561368232 0.000000099590 -886.235561777821 -0.000000409589 -886.235561794537 -0.000000016716 -886.235561796020 -0.000000001483 -886.235561796282 -0.000000000262 -886.235561796263 0.000000000019 -886.235561796 16 8.826289768700e+02 -5.594705060654e+03 2.058715314479e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.35889382e-01 -3.58270395e-01 1.39258705e-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 41 42 8 6 6 6 6 6 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 0.002752075 0.004675769 -0.026277918 -0.004826186 0.000782200 0.003217002 0.007516948 0.003186545 0.006813408 -0.005124622 0.003466439 0.004724565 0.006147938 -0.004713659 0.001797806 -0.005591210 -0.004235137 -0.004387358 0.004460983 -0.004908429 -0.004262435 0.007844692 0.002902311 0.005193561 -0.006847064 0.002780083 0.005289679 0.002052115 -0.004430247 0.005011729 0.004745599 0.003664710 -0.008324780 -0.002432254 -0.001046137 -0.001843859 0.001316065 -0.001214736 -0.002286123 -0.011585930 0.004617864 -0.004713952 -0.002331293 -0.008400951 -0.015264793 0.005790106 -0.003927432 0.005694247 0.001150668 0.005947388 0.006839196 0.000179683 -0.011390169 0.005065731 0.009211429 0.006401583 0.004929435 -0.005154886 -0.001737291 0.008509570 -0.001815754 0.006881231 -0.005306603 -0.008884914 0.006275022 0.003268795 -0.000275391 0.001346256 -0.000744429 -0.001641437 -0.000244634 -0.000266549 0.001054692 -0.002755459 0.001429829 0.000665233 -0.000608745 -0.000593497 0.000530831 0.001899896 0.001217907 -0.004258061 -0.001892973 -0.002344914 0.003749028 -0.002322228 -0.002928285 -0.000176416 -0.004218529 -0.000348951 -0.000467259 0.002607379 -0.001783098 -0.006201265 -0.001574119 -0.003299075 0.001480668 -0.001802829 0.000942383 0.008047346 0.000140147 0.002114480 -0.000394954 -0.001627623 -0.000780587 0.003577554 -0.001914225 0.003255876 -0.000073422 0.003735335 0.004365909 -0.000453636 -0.004717989 0.001582872 0.004519227 0.002313758 0.001618733 -0.002681897 -0.000914815 0.004247623 -0.001366157 0.003983836 -0.002803030 -0.004208876 0.002990605 0.001429901 0.026277918 0.005017375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -886.249490296172 -886.249582878312 -0.000092582140 -886.249581760701 0.000001117612 -886.249587907982 -0.000006147281 -886.249588185619 -0.000000277637 -886.249588273292 -0.000000087673 -886.249588606788 -0.000000333495 -886.249588615958 -0.000000009170 -886.249588616890 -0.000000000932 -886.249588617039 -0.000000000150 -886.249588617034 0.000000000005 -886.249588617 11 8.815230233361e+02 -5.543999278480e+03 2.034039451646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753629. IVT= 224554 IEndB= 224554 NGot= 939524096 MDV= 363660128 LenX= 363660128 LenY= 363592087 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.756365 -9.974656 -9.919287 -9.918341 -9.914069 -9.910481 -9.910001 -9.909827 -9.908234 -9.907858 -9.906619 -9.905998 -9.905211 -9.903142 -9.902948 -9.899472 -9.898057 -9.897654 -9.895864 -9.894250 -9.893454 -9.869657 -0.927744 -0.786464 -0.776063 -0.769503 -0.714774 -0.700685 -0.688017 -0.677708 -0.672438 -0.665482 -0.628106 -0.610529 -0.592964 -0.551831 -0.547657 -0.540031 -0.525786 -0.518574 -0.504197 -0.472886 -0.458788 -0.442633 -0.432885 -0.418055 -0.413724 -0.400254 -0.397107 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2.702580 2.774270 2.962619 2.886258 2.745893 2.826654 2.949729 2.885054 2.964652 3.501319 2.962245 2.970518 2.940587 5.103470 57.409589 57.406590 57.407084 57.406624 57.412677 57.408171 57.407088 57.406483 57.407730 57.395683 57.396140 57.399678 57.395214 57.399401 57.399159 57.395609 57.399189 57.392451 57.384068 57.386844 57.390690 105.845333 8.815230233361D+02 PT7555.200S 2017-12-20T16:31:14.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O C C C C C 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 -0.445806 -0.046031 0.286247 0.241989 0.314995 0.310077 0.336453 -0.379546 -0.359758 -0.412278 -0.410542 -0.439384 -0.442094 -0.867709 -0.842753 -0.277462 -0.286438 -0.242949 -0.236515 -0.248202 -0.235532 -0.247495 0.271022 0.259029 0.273055 0.286348 0.306386 0.237350 0.240460 0.240994 0.278387 0.202721 0.266043 0.210463 0.244255 0.234267 0.229890 0.231188 0.226714 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S 1.13237 0.85936 0.94302 0.94819 1.10082 1.34532 0.98477 0.31864 0.52954 0.29576 1.17448 0.81352 0.72681 0.72666 0.90250 0.89606 0.70691 0.09405 0.02648 -0.00061 1.17440 0.81375 0.74768 0.47065 0.85760 0.87160 0.84852 0.00957 -0.10496 0.04925 1.17438 0.81375 0.74886 0.45181 0.87594 0.84796 0.85837 -0.14240 0.05331 0.06435 1.17441 0.81377 0.74854 0.46738 0.83957 0.86962 0.86936 0.00855 -0.04560 0.00771 1.17440 0.81382 0.75266 0.42766 0.83970 0.90360 0.82824 -0.02251 -0.12216 0.07845 1.17443 0.81380 0.75607 0.42923 0.90938 0.82640 0.82885 -0.16301 0.04738 0.06633 1.17438 0.81395 0.75236 0.56428 0.86150 0.91531 0.84120 0.21313 0.07617 0.16054 1.17438 0.81395 0.75234 0.55766 0.94164 0.83121 0.84562 0.11617 0.14952 0.17962 1.17438 0.81397 0.75105 0.56673 0.85017 0.89829 0.86730 0.09123 0.19269 0.16650 1.17438 0.81399 0.75022 0.54962 0.86368 0.86611 0.88378 0.13282 0.09003 0.25896 1.17440 0.81401 0.75244 0.55358 0.86499 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0.50525 0.23333 0.51353 0.28166 0.50932 0.24358 0.51604 0.25416 0.51641 0.25722 0.51601 0.25715 0.51632 0.25972 0.51588 0.25633 0.51595 0.25670 0.51575 0.25572 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 O C C C C C 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 -0.457787 -0.066862 0.261955 0.253660 0.246688 0.326139 0.311137 -0.372822 -0.362113 -0.372326 -0.383595 -0.410511 -0.416643 -0.898658 -0.819865 -0.266090 -0.274605 -0.246404 -0.242360 -0.242141 -0.237176 -0.242536 0.268050 0.256895 0.263572 0.282166 0.356072 0.228395 0.229270 0.236991 0.245244 0.242281 0.261420 0.204809 0.247102 0.229800 0.226372 0.226842 0.223965 0.227789 0.227350 0.228534 0.00000 -7.27640620e-01 -1.89743973e-01 2.02763247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8495 -0.4823 0.5154 1.9796 -119.5152 -121.6770 -126.2500 -0.8693 3.1342 0.9627 2.9655 0.8037 -3.7693 -0.8693 3.1342 0.9627 22.7506 -18.2362 11.9487 -26.8303 16.6260 9.4653 -10.0078 -2.1068 17.1328 -1.8986 -3510.9806 -3232.8135 -1116.4991 -32.8480 -5.6056 -42.8827 -139.1658 71.8996 -70.0107 -1088.6143 -768.9910 -730.7676 44.6912 87.1679 -22.1501 0 -886.2495886 7.062E-9 2.979E-5 2.2047906,0.5975557,-2.8023463,-0.646322,2.3301685,0.7157357 C01 [X(C21H20O1)] -0.7276406 -0.189744 0.2027632 @ 0.000025169 0.000035479 0.000005413 0.000110045 -0.000070064 -0.000076625 -0.000130721 0.000033911 -0.000074676 -0.000002073 0.000058548 0.000044737 -0.000053651 -0.000042030 0.000090892 0.000027579 -0.000066981 0.000060910 0.000052295 -0.000026622 -0.000018524 0.000035429 0.000016486 0.000045429 -0.000011889 -0.000031297 -0.000037353 -0.000008235 0.000004694 -0.000016035 -0.000014145 0.000022041 -0.000006613 0.000017125 0.000014078 0.000030133 -0.000050149 -0.000020772 -0.000012753 0.000044380 0.000027600 -0.000088365 -0.000039849 0.000010697 0.000002575 0.000011106 0.000029558 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268.22409999999985 AuxInfo=1/0/N:14,15,22,20,21,18,19,16,17,12,13,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s12s16;s13s17;s10;s11;s20s21;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000232085 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.22409999999985 0 1 AuxInfo=1/0/N:14,15,22,20,21,18,19,16,17,12,13,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s12s16;s13s17;s10;s11;s20s21;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7462.inp" -scrdir="/scratch/" chk=000232085-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 000232085 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 16 12 12 12 12 12 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 15.9949146 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 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 0 0 0 0 0 0 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 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| 0.000339 0.000083 0.117201 0.026724 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.927054e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.1872218280 260 608 260 77 77 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 42 42 42 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 0 268.22409999999985 AuxInfo=1/0/N:14,15,22,20,21,18,19,16,17,12,13,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s12s16;s13s17;s10;s11;s20s21;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496439 0.000000 2.508917 1.557011 0.000000 2.397749 1.551005 2.577831 0.000000 2.461060 1.549925 2.557330 2.565617 0.000000 3.049332 2.618734 1.433608 3.914761 3.260330 0.000000 2.882249 2.604029 3.273986 1.434146 3.900067 4.523844 0.000000 3.687046 2.568119 1.418359 2.873055 3.537082 2.450803 3.335192 0.000000 3.586231 2.565484 3.568280 1.417009 2.857194 4.929901 2.456851 3.616664 0.000000 3.727985 2.601506 2.926067 3.540100 1.416719 3.420933 4.913488 3.624422 3.539748 0.000000 2.823241 2.558048 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1.409940 7.001206 0.000000 5.000867 4.403119 5.192050 2.852688 5.157747 6.595914 2.480571 4.876112 2.436349 5.935939 5.538513 7.479259 1.411945 7.434395 3.841412 6.039434 1.409784 7.261485 0.000000 4.849472 3.897460 4.321980 4.745711 2.459241 4.643325 6.162192 4.996897 4.488395 1.414262 2.819151 5.552544 7.087179 4.674067 6.970611 5.858425 5.718317 6.112367 6.921369 0.000000 4.192238 3.867519 4.989180 4.546779 2.461672 5.426961 5.837150 5.975184 4.359594 2.822244 1.411426 6.689861 6.707615 5.041503 6.620547 7.144424 5.497850 7.462678 6.583263 2.441797 0.000000 5.041953 4.398704 5.187242 5.164674 2.849344 5.521370 6.560350 6.027162 4.843906 2.452612 2.450246 6.598917 7.433777 5.260742 7.392357 7.030817 6.001153 7.291536 7.216072 1.413029 1.414855 0.000000 3.955296 2.738432 2.170369 2.434925 3.692570 3.441233 2.833915 1.094253 2.917397 3.863671 4.946090 3.885866 3.562955 4.773745 3.481145 2.165470 3.648983 3.424095 3.932333 5.188640 6.037405 6.145485 0.000000 3.903595 2.745616 3.727328 2.172704 2.425662 4.965938 3.447654 3.889025 1.093927 2.819893 2.902684 6.016841 3.885295 5.578513 4.774937 5.181297 2.163511 6.126958 3.421536 3.556096 3.623060 3.911317 3.336595 0.000000 4.101781 2.814917 2.561172 3.702949 2.178327 3.025207 4.964912 2.951536 3.786372 1.095041 3.436125 3.732728 5.975606 3.698373 5.629268 3.692004 5.060949 4.039996 6.036226 2.175225 3.917261 3.441105 3.302475 3.200972 0.000000 2.493854 2.726678 4.186732 3.206793 2.173048 4.812680 4.188386 5.259539 3.483992 3.429830 1.095134 6.218010 5.115143 4.479805 4.804552 6.574548 4.580841 6.987872 5.296626 3.914130 2.180323 3.444396 5.260378 3.309453 4.337016 0.000000 0.990339 2.033763 2.808195 3.253895 2.502875 2.912608 3.864150 4.160237 4.321011 3.651127 2.723645 4.292402 5.207976 2.367955 3.713563 5.225743 5.565274 5.281998 5.936697 4.628327 3.936252 4.749287 4.603011 4.438353 4.103720 2.511396 0.000000 5.090188 4.782994 3.443274 6.002377 5.287189 2.168286 6.457034 3.888750 6.983484 5.108990 6.426738 1.097134 7.747765 2.669601 5.984143 3.425076 8.192230 2.171463 8.535328 6.108433 7.245351 7.109901 4.982961 6.979025 4.494225 6.870875 4.807905 0.000000 4.902886 4.766234 5.304874 3.437664 5.983501 6.530827 2.166373 5.025966 3.888334 6.949875 6.441711 7.302182 1.096939 7.348520 2.675321 6.016292 3.426004 7.095889 2.171655 8.142657 7.712161 8.486593 4.309951 4.982224 6.953067 5.995986 5.890604 8.286126 0.000000 4.071818 4.172274 3.491490 5.673010 4.303966 2.170684 6.335622 4.608893 6.654209 4.374428 5.055202 2.588936 7.740239 1.103720 5.935373 4.823501 8.006244 3.994132 8.486838 5.154784 5.742397 5.789445 5.587672 6.520853 4.254468 5.437413 3.401370 2.287978 8.383283 0.000000 2.845809 2.918526 2.876123 4.465214 2.718544 2.196642 5.353065 4.226532 5.310101 3.050732 3.295134 3.346586 6.725327 1.106262 5.268847 4.927013 6.700020 4.577190 7.315016 3.818758 4.015497 4.245055 4.976551 5.086462 3.314824 3.712351 2.086461 3.579512 7.494295 1.775036 0.000000 2.711827 3.345383 3.063630 4.722627 3.892500 2.185750 5.145209 4.347346 5.903580 4.523491 4.468365 3.140335 6.561676 1.107587 4.553695 4.901752 7.174261 4.413638 7.458699 5.509396 5.462248 5.923310 5.172032 6.000319 4.602315 4.506784 2.080554 3.251786 7.107448 1.775754 1.799633 0.000000 2.443531 3.235007 3.787823 3.011354 4.617770 4.490793 2.169700 4.345065 4.306701 5.829713 4.989142 5.477822 3.169192 4.796245 1.102686 5.372802 4.891613 5.871657 4.431397 7.068376 6.390686 7.313632 4.342004 5.118212 5.976154 4.403310 3.248593 6.219493 3.310561 5.802968 5.055843 4.221353 0.000000 3.907866 4.162003 4.330779 3.494392 5.660041 5.201691 2.167218 4.302742 4.615963 6.677332 6.272316 5.868648 2.588264 5.920868 1.104398 5.110198 4.830269 5.842287 3.996092 8.008729 7.672368 8.449814 4.073291 5.596772 6.591118 5.820891 4.783672 6.709940 2.282555 6.868145 6.327164 5.486059 1.796806 0.000000 2.774805 2.911267 2.712875 2.874876 4.457545 3.426332 2.187487 2.925860 4.225276 5.348766 5.295154 4.114307 3.338091 4.213283 1.103108 3.732253 4.923494 4.259497 4.568860 6.725901 6.681431 7.304169 3.096034 4.978941 5.173646 5.057873 3.514466 4.951678 3.570447 5.128810 4.719445 3.889077 1.763598 1.792048 0.000000 5.793963 4.743631 3.460491 4.854129 5.597719 3.947359 5.021595 2.175570 5.376683 5.360888 6.987490 3.432272 5.686974 5.468062 5.135053 1.095557 6.009251 2.182045 6.156797 6.588406 7.967521 7.801399 2.488151 5.641613 4.425761 7.422747 6.228811 4.339416 6.156568 5.895085 6.003317 5.979626 6.038668 5.478715 4.366102 0.000000 5.674046 4.742041 5.635455 3.458689 4.841769 7.028038 3.954581 5.368174 2.176628 5.275080 5.093185 7.951913 3.433846 7.804481 5.472338 6.550700 1.095586 7.767393 2.182633 5.901064 5.739798 6.121728 4.427120 2.486270 5.490749 5.153235 6.430737 8.999528 4.340456 8.798768 7.434804 8.077377 5.969002 5.902388 6.000025 6.671358 0.000000 6.231299 5.510798 3.954786 6.235395 6.222583 3.464144 6.503299 3.437286 7.029325 5.878214 7.584080 2.179229 7.505990 4.692500 6.192693 2.183498 7.966692 1.095724 8.187652 6.991120 8.474852 8.220263 4.336436 7.141829 4.942190 8.070992 6.312379 2.500590 7.953628 4.651755 5.484309 5.252819 6.818836 6.660717 5.157367 2.527817 8.703012 0.000000 6.058082 5.499104 6.252024 3.948603 6.217621 7.658361 3.466832 5.837454 3.436076 6.953904 6.535846 8.490649 2.179506 8.522630 4.697209 6.914818 2.182626 8.186605 1.095986 7.879684 7.512972 8.140052 4.844556 4.333568 7.040350 6.262599 7.000898 9.555597 2.500777 9.573102 8.410456 8.527265 5.285539 4.652429 5.475065 6.910845 2.527428 9.065390 0.000000 5.815514 4.775161 4.942584 5.599805 3.447542 5.153854 7.005711 5.441240 5.271620 2.175555 3.915064 5.837291 7.894599 5.275730 7.818095 6.099780 6.430656 6.288954 7.669146 1.095936 3.437358 2.179163 5.664547 4.305687 2.497576 5.010004 5.580019 6.324236 8.952258 5.588925 4.506701 6.217382 7.996084 8.830614 7.492474 6.744314 6.519699 7.050753 8.592028 0.000000 4.822707 4.732308 5.958248 5.297199 3.451103 6.374691 6.490865 6.979889 5.073549 3.918192 2.174549 7.674052 7.279125 5.850213 7.256819 8.184321 6.076070 8.497327 7.117301 3.436970 1.095984 2.180646 7.003003 4.401522 5.013212 2.508839 4.539760 8.189284 8.244717 6.533023 4.804756 6.146286 6.907623 8.282314 7.422315 9.012369 6.254720 9.517844 7.983325 4.346379 0.000000 6.098209 5.494481 6.249537 6.223805 3.945165 6.513562 7.620873 7.057397 5.804387 3.446362 3.444169 7.528710 8.441955 6.179332 8.478032 8.005348 6.873936 8.225616 8.137772 2.181556 2.183360 1.095826 7.167809 4.822932 4.346126 4.351853 5.756240 7.970625 9.502735 6.601074 5.139131 6.859305 8.377708 9.532596 8.399351 8.748515 6.872605 9.108653 9.013342 2.514469 2.516261 0.000000 C21H20O 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 0 268.22409999999985 AuxInfo=1/0/N:14,15,22,20,21,18,19,16,17,12,13,10,11,8,9,6,7,5,3,4,2,1/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:42OCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;s3;s4;s3;s4;s5;s5;s6;s7;s6;s7;s8;s9;s12s16;s13s17;s10;s11;s20s21;s8;s9;s10;s11;s1;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3231357 0.3029234 0.2007370 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= 14878 NPrTT= 75988 LenC2= 13616 LenP2D= 43948. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.80D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 255 256 256 256 256 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -885.897116486397 -886.015989778635 -0.118873292238 -886.214755275065 -0.198765496430 -886.223511041598 -0.008755766533 -886.246179028482 -0.022667986885 -886.248882461768 -0.002703433285 -886.248919238394 -0.000036776626 -886.248931214635 -0.000011976242 -886.249408399789 -0.000477185154 -886.249409144747 -0.000000744958 -886.249409020146 0.000000124601 -886.249409594192 -0.000000574045 -886.249409615738 -0.000000021546 -886.249409617289 -0.000000001551 -886.249409617663 -0.000000000375 -886.249409617713 -0.000000000050 -886.249409617744 -0.000000000031 -886.249409618 17 8.815240056610e+02 -5.544000536124e+03 2.034039899017e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754061. IVT= 224986 IEndB= 224986 NGot= 939524096 MDV= 363659696 LenX= 363659696 LenY= 363591655 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= 33930 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584541378. 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 4.06D+02 6.47D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 7.33D+01 1.19D+00. 126 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 3.21D-01 4.54D-02. 126 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 7.47D-05 5.05D-04. 88 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.05D-08 1.39D-05. 7 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.65D-12 1.08D-07. 3 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.64D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 602 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.533 2.718 238.016 -4.299 -0.606 182.329 426.805 6.110 425.488 -6.394 -4.089 378.320 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5182.500S 2017-12-20T16:53:04.000+01:00 -18.75636 -9.97465 -9.91926 -9.91835 -9.91404 -9.91048 -9.90999 -9.90982 -9.90823 -9.90785 -9.90662 -9.90600 -9.90519 -9.90312 -9.90294 -9.89945 -9.89805 -9.89765 -9.89587 -9.89425 -9.89344 -9.86965 -0.92775 -0.78644 -0.77603 -0.76950 -0.71477 -0.70068 -0.68802 -0.67772 -0.67244 -0.66548 -0.62811 -0.61053 -0.59296 -0.55183 -0.54766 -0.54002 -0.52578 -0.51857 -0.50419 -0.47286 -0.45875 -0.44263 -0.43288 -0.41804 -0.41372 -0.40025 -0.39711 -0.39168 -0.38589 -0.38262 -0.37517 -0.37307 -0.36802 -0.36210 -0.35191 -0.34940 -0.34304 -0.32909 -0.32503 -0.31880 -0.31296 -0.30601 -0.30454 -0.30217 -0.29970 -0.29188 -0.28743 -0.27005 -0.23578 -0.23112 -0.22243 -0.21740 -0.21552 -0.21223 -0.20565 -0.04800 -0.04627 -0.04180 -0.03394 -0.03119 -0.02243 0.05449 0.07846 0.08865 0.09417 0.09669 0.10258 0.10805 0.11865 0.12250 0.12906 0.13399 0.13558 0.13822 0.14019 0.14238 0.14578 0.15084 0.15196 0.15575 0.15947 0.16341 0.16438 0.17291 0.17991 0.18405 0.19326 0.20361 0.20469 0.21223 0.22382 0.22798 0.23480 0.23965 0.24133 0.24819 0.26095 0.26695 0.26777 0.27422 0.27560 0.28340 0.28515 0.29243 0.30107 0.30964 0.31227 0.31828 0.32317 0.32915 0.33705 0.34019 0.34994 0.35146 0.35896 0.36718 0.36774 0.37282 0.37358 0.38193 0.38251 0.38478 0.38664 0.39299 0.39903 0.40637 0.41019 0.41184 0.41904 0.42575 0.43086 0.43426 0.43899 0.44269 0.44599 0.45564 0.46643 0.47667 0.48012 0.48828 0.49480 0.49750 0.50636 0.51990 0.52709 0.54091 0.54494 0.55815 0.57290 0.57917 0.58532 0.59197 0.60587 0.61270 0.62013 0.62665 0.63465 0.63736 0.65851 0.66916 0.67706 0.68494 0.69066 0.69680 0.70628 0.73221 0.74579 0.75260 0.76728 0.77507 0.81062 0.82129 0.87581 0.88628 0.89885 0.91385 0.91985 0.93321 0.93523 0.94706 0.95333 0.96130 0.98862 0.99588 1.00188 1.01017 1.02538 1.03528 1.05658 1.06256 1.08437 1.10202 1.11596 1.13183 1.14295 1.15318 1.16625 1.17946 1.18745 1.19815 1.20281 1.22013 1.23477 1.25956 1.27672 1.30175 1.33488 1.35751 1.36668 1.38317 1.41903 1.45012 1.51034 1.51750 1.52792 1.78736 22.29057 22.39627 22.40647 22.55546 22.56274 22.57416 22.58617 22.58860 22.59642 22.63548 22.66021 22.66808 22.68348 22.69142 22.69755 22.71415 22.71920 22.76882 22.78171 22.80044 22.81067 41.58089 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 O C C C C C 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 -0.457881 -0.066642 0.262127 0.254072 0.246125 0.325887 0.311135 -0.372769 -0.362393 -0.372268 -0.383379 -0.410298 -0.416548 -0.898747 -0.819902 -0.266087 -0.274583 -0.246416 -0.242413 -0.242095 -0.237239 -0.242518 0.268017 0.256899 0.263639 0.282122 0.356073 0.228364 0.229264 0.237003 0.245277 0.242278 0.261418 0.204799 0.247093 0.229751 0.226391 0.226816 0.223968 0.227767 0.227353 0.228539 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 O C C C C C C C C C C C C C C C C C C C C C -0.101808 -0.066642 0.262127 0.254072 0.246125 0.325887 0.311135 -0.104752 -0.105495 -0.108629 -0.101257 -0.181934 -0.187284 -0.174189 -0.106592 -0.036336 -0.048191 -0.019600 -0.018445 -0.014328 -0.009886 -0.013979 0.00000 -7.56689918e-01 3.77570006e-02 -1.79956691e-01 2.39533383e+02 2.71837929e+00 2.38016418e+02 -4.29936309e+00 -6.05889347e-01 1.82328881e+02 -20.4927 -0.0009 -0.0004 0.0006 6.5776 7.2089 37.7233 41.7599 61.0403 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6060 41.5596 60.9987 63.9858 67.6634 91.1772 117.4185 164.6343 170.5441 200.9859 219.4069 233.3199 249.1407 260.8871 271.0698 289.9787 307.3882 325.9123 347.5464 404.5303 409.1176 412.5265 434.9252 456.7620 469.3901 520.6351 532.3241 542.3697 547.0836 583.0224 615.1140 632.2126 635.4675 673.8727 710.8107 731.4601 735.3322 749.1478 760.5390 766.4008 790.9555 796.6298 864.0715 871.8217 876.0453 884.3581 904.2792 935.5037 943.7646 954.2211 963.1405 986.5635 988.0501 988.5597 990.2141 992.0189 995.3760 1001.0440 1027.8710 1043.6625 1048.9379 1055.9173 1058.0264 1084.1819 1094.9727 1111.5511 1157.1854 1161.3278 1171.8508 1176.1665 1176.4461 1187.8304 1192.9210 1215.2697 1220.2776 1270.4641 1292.3766 1298.2773 1315.4179 1360.1258 1365.0606 1377.7614 1392.5878 1399.9514 1427.6805 1428.7203 1433.1052 1455.8964 1472.7666 1475.1519 1477.2857 1482.4555 1485.6368 1498.7267 1579.8768 1581.7601 1588.2501 1606.9008 1609.4025 1611.7487 2965.2154 2992.7664 3045.5987 3072.1038 3085.1729 3089.6873 3115.7880 3116.3636 3123.4927 3131.1585 3131.4660 3132.6243 3145.9230 3147.8498 3148.4115 3153.7567 3163.0330 3164.0030 3165.2851 3564.8550 3.5132 4.0313 4.1265 4.5909 4.4909 4.0642 1.1223 3.0711 3.0049 1.4572 3.7654 4.7167 2.3908 3.8378 3.7503 4.7173 1.9492 2.2419 2.8712 2.9964 2.9992 2.9175 3.5336 2.8941 3.0741 4.2704 4.0591 4.8644 4.3626 4.5788 6.3700 6.1403 5.5982 5.9304 1.8840 2.7251 2.6922 1.8680 1.5717 1.5142 3.1866 3.8543 1.2576 1.4048 1.4536 2.4504 3.8093 2.3867 1.6657 1.4990 1.9077 1.4390 1.8373 1.6055 2.0660 1.4366 1.6020 1.3178 2.2380 1.5635 1.6114 2.2018 2.2589 1.6855 2.7990 2.0346 1.6681 2.2979 1.0526 1.0877 1.0931 1.5247 1.7277 2.5116 2.4152 1.5662 1.4297 1.5972 1.3439 8.2888 7.7934 8.1770 1.2342 1.2260 2.0357 2.0190 2.2143 1.1149 2.1089 1.3483 1.9365 1.9556 1.1333 1.0941 6.1520 6.2794 6.1570 6.0301 6.0605 6.0938 1.0379 1.0366 1.0981 1.0969 1.0985 1.0977 1.0863 1.0866 1.0846 1.0889 1.0885 1.0881 1.0923 1.0934 1.0936 1.0956 1.1000 1.0993 1.1009 1.0652 0.0029 0.0041 0.0090 0.0111 0.0121 0.0199 0.0091 0.0490 0.0515 0.0347 0.1068 0.1513 0.0874 0.1539 0.1624 0.2337 0.1085 0.1403 0.2043 0.2889 0.2958 0.2925 0.3938 0.3557 0.3991 0.6820 0.6777 0.8431 0.7693 0.9170 1.4201 1.4460 1.3320 1.5867 0.5608 0.8590 0.8577 0.6177 0.5356 0.5240 1.1746 1.4411 0.5532 0.6291 0.6573 1.1291 1.8353 1.2307 0.8741 0.8042 1.0427 0.8252 1.0568 0.9244 1.1935 0.8330 0.9352 0.7781 1.3931 1.0034 1.0446 1.4464 1.4898 1.1673 1.9772 1.4811 1.3161 1.8260 0.8516 0.8865 0.8913 1.2675 1.4486 2.1855 2.1189 1.4894 1.4069 1.5861 1.3701 9.0344 8.5562 9.1452 1.4102 1.4157 2.4446 2.4282 2.6794 1.3924 2.6951 1.7286 2.4900 2.5321 1.4737 1.4480 9.0472 9.2566 9.1508 9.1738 9.2488 9.3269 5.3768 5.4701 6.0010 6.0994 6.1604 6.1739 6.2134 6.2178 6.2346 6.2902 6.2890 6.2911 6.3691 6.3833 6.3869 6.4201 6.4840 6.4837 6.4987 7.9753 1.7428 0.4119 0.2393 0.3239 0.0855 0.8175 0.7191 1.5210 6.8319 86.7537 0.4254 3.7296 6.9227 0.3705 5.2593 0.9846 40.2514 8.9308 38.9545 0.0331 2.8675 5.9733 2.8088 4.9381 2.7047 1.7591 4.8245 2.9751 0.8525 2.4485 0.0700 14.7725 17.6790 0.4137 37.0935 6.8033 12.2070 48.7973 58.4907 78.2901 12.7196 7.5389 0.4372 2.2920 2.1603 20.2548 13.2693 21.1221 7.7356 1.9701 8.7819 0.0443 0.2561 1.6502 0.4853 0.5578 1.4696 0.1445 8.9320 10.2614 16.9017 2.8028 7.6400 1.3198 10.4084 6.5385 12.3211 1.3980 0.0303 2.1675 1.4696 15.0331 1.7473 8.4905 2.3288 47.5012 7.6066 18.2692 1.1683 0.6533 3.3895 0.4041 16.5818 22.1839 7.2806 7.9779 13.6600 11.3827 17.4184 24.4359 8.3378 16.8323 6.4401 17.3875 0.6952 1.5352 0.9726 3.4639 7.0361 4.8104 25.9687 32.4959 11.9872 26.6589 24.4232 10.2437 8.5266 9.6547 0.3360 13.5679 10.6836 7.4559 22.6870 37.1456 11.9812 20.1633 29.4501 22.2292 23.9952 5.7881 8 6 6 6 6 6 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 -0.05 -0.04 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.07 0.06 0.05 -0.03 0.02 0.03 -0.06 -0.09 -0.08 0.02 0.00 0.02 -0.11 0.04 0.05 0.08 -0.08 -0.11 0.08 0.05 0.03 -0.02 0.04 0.05 0.12 0.13 0.12 -0.07 0.02 0.02 -0.04 -0.10 -0.11 0.03 0.02 0.04 0.03 -0.03 -0.05 0.01 0.04 0.05 -0.11 0.04 0.05 0.09 -0.08 -0.11 -0.01 -0.02 -0.03 -0.11 -0.15 -0.12 0.03 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