Gaussian 09 GINC-KIMIK2023 CBGUSER 000219160 EM64L-G09RevD.01 28-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 270.22009999999983 0 1 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,6,8,7,9,18,19,4,5,11,3,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s1s2;s10;s6;s7;s8;s9;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18183.inp" -scrdir="/scratch/" chk=000219160.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 000219160 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 16 14 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 15.9949146 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 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 0 2 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 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 10 3 10 24 4 5 23 6 8 7 9 12 25 13 26 14 27 15 28 11 18 19 16 29 17 30 16 31 17 32 33 34 20 35 21 36 22 37 22 38 39 1.2195 1.4868 1.3975 1.0145 1.5215 1.5207 1.1362 1.4025 1.4017 1.4046 1.4014 1.3971 1.0893 1.3963 1.0904 1.398 1.0907 1.3987 1.0894 1.4989 1.401 1.4007 1.399 1.0887 1.399 1.0889 1.3983 1.0891 1.3972 1.0888 1.0883 1.0879 1.3978 1.0914 1.3977 1.09 1.3988 1.0892 1.3992 1.089 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 10 2 2 2 4 4 5 3 3 6 3 3 7 4 4 12 5 5 13 4 4 14 5 5 15 1 1 2 10 10 18 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 24 24 4 5 23 5 23 23 6 8 8 7 9 9 12 25 25 13 26 26 14 27 27 15 28 28 2 11 11 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 120.9705 116.7557 122.0575 107.3039 112.0628 107.5668 113.3536 109.7712 106.6417 120.9546 119.2246 119.7942 119.1155 121.4846 119.3223 120.019 119.9675 120.0091 120.2916 120.102 119.6064 119.9829 120.163 119.8528 120.2021 120.5242 119.2695 121.1313 124.3566 114.4955 118.6786 120.8047 120.4895 120.1469 119.8832 119.9699 120.2084 119.8127 119.9788 120.1761 119.792 120.0319 120.3036 119.6991 119.9966 119.8798 120.0528 120.0674 119.6633 120.1315 120.2046 119.617 119.9152 120.4645 119.5928 120.3259 120.0761 120.0578 119.8691 120.072 120.0861 119.897 120.0165 120.1513 119.9319 119.9161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 24 24 24 3 3 24 24 2 2 5 5 23 23 2 2 4 4 23 23 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 1 1 2 2 10 10 19 19 10 10 18 18 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 11 11 35 35 11 11 36 36 18 18 37 37 19 19 38 38 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 3 3 3 3 3 3 10 10 10 10 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 4 5 23 4 5 23 1 11 1 11 6 8 6 8 6 8 7 9 7 9 7 9 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 18 19 18 19 20 35 20 35 21 36 21 36 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 39 -111.2696 123.6819 6.7815 63.493 -61.5555 -178.4559 -4.2317 177.1873 -178.7128 2.7062 -77.1938 100.9272 47.0734 -134.8056 166.1963 -15.6826 159.3258 -23.8978 37.6857 -145.5379 -83.2194 93.557 178.4412 -2.3188 0.3307 179.5707 -178.5392 1.0551 -0.396 179.1983 177.7963 -2.2178 0.9492 -179.0649 -177.8368 1.4174 -1.0669 178.1873 -0.0995 179.8104 -179.3392 0.5707 -0.2282 179.8983 179.7859 -0.0876 0.2306 -179.8924 -179.365 0.5121 0.4667 -179.8408 -178.7969 0.8957 -55.1484 122.9611 123.3803 -58.5103 178.9983 -0.346 0.8827 -178.4616 -178.7174 0.448 -0.6422 178.5232 -0.0671 179.9367 -179.9769 0.027 -0.3812 179.9205 179.4921 -0.2062 0.0015 179.9976 -179.8752 0.1209 0.2626 179.9607 -179.429 0.2691 -0.4879 179.9001 178.8528 -0.7592 0.007 179.7737 -179.1606 0.6061 -0.1414 -179.8377 179.4698 -0.2265 0.3836 -179.92 -179.3828 0.3136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 215 234 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12090 LenP2D= 38499. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 8.24D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00278 0.00385 0.00522 0.00703 0.00849 0.01430 0.01630 0.01678 0.01847 0.02055 0.02061 0.02083 0.02087 0.02091 0.02094 0.02096 0.02102 0.02104 0.02105 0.02106 0.02107 0.02110 0.02111 0.02113 0.02114 0.02115 0.02117 0.02118 0.02123 0.02135 0.02142 0.02197 0.02334 0.04459 0.04664 0.06392 0.07020 0.14220 0.15616 0.15748 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16015 0.16020 0.16027 0.16046 0.19779 0.20587 0.21949 0.21996 0.22000 0.22002 0.22015 0.22017 0.22116 0.23292 0.23497 0.23630 0.23870 0.24088 0.25566 0.26618 0.29503 0.30066 0.30840 0.32489 0.34014 0.34280 0.34661 0.34767 0.34825 0.34868 0.34904 0.34910 0.34925 0.34931 0.34944 0.34951 0.34976 0.34981 0.35017 0.35060 0.35376 0.41630 0.41647 0.41676 0.41720 0.41839 0.41953 0.44779 0.44996 0.45350 0.45469 0.45586 0.45649 0.45746 0.45790 0.45930 0.46002 0.46022 0.46095 0.46406 0.49765 0.85087 RFO step: Lambda=-2.16139947D-08. 1 2 0.00049394 0.00000016 0.00000008 0.00000004 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 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 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 2.40664 2.79681 2.62190 1.92959 2.90550 2.90504 2.09501 2.68076 2.67796 2.68266 2.67770 2.66919 2.07282 2.66758 2.07070 2.66995 2.07261 2.67149 2.07008 2.85057 2.68030 2.68321 2.67344 2.07114 2.67294 2.07102 2.67237 2.07057 2.66983 2.07112 2.07081 2.07064 2.66441 2.06894 2.66891 2.07318 2.67455 2.07014 2.67229 2.07021 2.07052 2.12829 2.05527 2.09601 1.90835 1.95456 1.81252 2.00821 1.88519 1.88316 2.12496 2.08069 2.07537 2.09832 2.11331 2.06907 2.10390 2.08945 2.08970 2.10732 2.08730 2.08857 2.10588 2.08138 2.09587 2.10811 2.08379 2.09117 2.12528 2.12383 2.03388 2.04706 2.15540 2.08042 2.09760 2.09178 2.09381 2.09977 2.08878 2.09463 2.09614 2.09173 2.09532 2.09904 2.08904 2.09508 2.08748 2.09752 2.09818 2.08296 2.09987 2.10035 2.10245 2.05975 2.12095 2.09978 2.11104 2.07146 2.09629 2.09205 2.09484 2.09688 2.09121 2.09504 2.09035 2.09754 2.09525 -1.86665 2.16948 0.14209 1.18370 -1.06334 -3.09074 -0.10911 3.05314 3.12580 0.00486 -1.46441 1.60550 0.75261 -2.46066 2.85720 -0.35607 2.85598 -0.36251 0.66264 -2.55584 -1.44306 1.62164 3.06793 -0.09068 -0.00219 3.12239 -3.07336 0.05747 -0.00140 3.12943 3.07627 -0.06450 0.00964 -3.13113 -3.08060 0.04490 -0.01464 3.11086 0.00324 3.14066 -3.12133 0.01609 0.00161 -3.13977 -3.14081 0.00100 0.00394 -3.13777 -3.12680 0.01467 0.00844 -3.14070 -3.11699 0.01705 -0.34322 2.77161 2.77774 -0.39062 3.13703 0.00444 0.02101 -3.11158 -3.13021 -0.03486 -0.01586 3.07949 -0.00069 3.13822 -3.13811 0.00080 -0.00800 3.13869 3.13337 -0.00312 -0.00287 3.14141 3.13884 -0.00007 0.00303 3.13952 -3.13099 0.00550 -0.00990 3.13527 3.12237 -0.01565 -0.00037 3.12989 -3.09676 0.03350 -0.00655 -3.13721 3.13146 0.00080 0.01166 -3.14085 -3.11858 0.01210 0.00008 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00001 0.00000 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-0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00008 -0.00010 -0.00003 0.00005 0.00001 -0.00002 -0.00002 0.00000 0.00003 -0.00004 0.00001 -0.00010 0.00012 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00011 -0.00005 -0.00006 0.00005 -0.00009 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00001 -0.00002 -0.00003 0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00003 0.00002 0.00083 0.00083 0.00080 0.00029 0.00029 0.00025 -0.00019 0.00003 0.00036 0.00059 -0.00040 -0.00034 -0.00037 -0.00030 -0.00039 -0.00032 0.00035 0.00042 0.00035 0.00042 0.00039 0.00046 0.00008 0.00010 0.00002 0.00004 -0.00008 -0.00011 -0.00001 -0.00005 0.00009 0.00008 0.00001 0.00000 -0.00009 -0.00018 -0.00002 -0.00011 -0.00001 -0.00003 -0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00011 0.00011 -0.00035 -0.00024 -0.00057 -0.00046 0.00003 0.00010 -0.00008 -0.00001 -0.00006 -0.00002 0.00006 0.00009 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00008 -0.00001 0.00001 -0.00002 0.00002 -0.00006 -0.00002 -0.00003 -0.00003 -0.00004 -0.00005 0.00001 0.00001 -0.00003 -0.00002 2.40671 2.79678 2.62190 1.92960 2.90555 2.90500 2.09501 2.68074 2.67799 2.68267 2.67770 2.66919 2.07281 2.66757 2.07070 2.66995 2.07260 2.67150 2.07007 2.85047 2.68027 2.68321 2.67342 2.07114 2.67295 2.07102 2.67237 2.07056 2.66981 2.07111 2.07081 2.07063 2.66442 2.06893 2.66891 2.07319 2.67454 2.07013 2.67230 2.07020 2.07052 2.12827 2.05535 2.09591 1.90832 1.95461 1.81253 2.00820 1.88517 1.88317 2.12499 2.08065 2.07537 2.09822 2.11342 2.06906 2.10389 2.08945 2.08972 2.10732 2.08729 2.08858 2.10587 2.08137 2.09589 2.10812 2.08377 2.09118 2.12539 2.12378 2.03382 2.04711 2.15532 2.08046 2.09761 2.09177 2.09380 2.09978 2.08879 2.09462 2.09614 2.09174 2.09531 2.09905 2.08904 2.09507 2.08748 2.09752 2.09818 2.08295 2.09987 2.10035 2.10243 2.05979 2.12093 2.09977 2.11101 2.07150 2.09629 2.09206 2.09483 2.09688 2.09119 2.09507 2.09035 2.09751 2.09527 -1.86582 2.17032 0.14289 1.18399 -1.06306 -3.09048 -0.10930 3.05317 3.12617 0.00545 -1.46481 1.60516 0.75225 -2.46096 2.85682 -0.35639 2.85633 -0.36209 0.66300 -2.55542 -1.44267 1.62210 3.06801 -0.09058 -0.00217 3.12242 -3.07344 0.05736 -0.00141 3.12939 3.07636 -0.06442 0.00965 -3.13113 -3.08069 0.04472 -0.01467 3.11074 0.00323 3.14063 -3.12136 0.01604 0.00161 -3.13978 -3.14079 0.00100 0.00394 -3.13778 -3.12677 0.01470 0.00846 -3.14068 -3.11688 0.01717 -0.34357 2.77136 2.77717 -0.39108 3.13706 0.00454 0.02093 -3.11159 -3.13026 -0.03488 -0.01581 3.07958 -0.00070 3.13822 -3.13809 0.00082 -0.00802 3.13869 3.13337 -0.00311 -0.00286 3.14141 3.13886 -0.00006 0.00303 3.13951 -3.13099 0.00549 -0.00984 3.13535 3.12236 -0.01564 -0.00039 3.12991 -3.09682 0.03348 -0.00658 -3.13725 3.13142 0.00075 0.01166 -3.14084 -3.11861 0.01208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000008 0.002441 0.000494 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.843211e-08 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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 10 3 10 24 4 5 23 6 8 7 9 12 25 13 26 14 27 15 28 11 18 19 16 29 17 30 16 31 17 32 33 34 20 35 21 36 22 37 22 38 39 1.2735 1.48 1.3874 1.0211 1.5375 1.5373 1.1086 1.4186 1.4171 1.4196 1.417 1.4125 1.0969 1.4116 1.0958 1.4129 1.0968 1.4137 1.0954 1.5085 1.4184 1.4199 1.4147 1.096 1.4145 1.0959 1.4142 1.0957 1.4128 1.096 1.0958 1.0957 1.4099 1.0948 1.4123 1.0971 1.4153 1.0955 1.4141 1.0955 1.0957 -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 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 3 3 10 2 2 2 4 4 5 3 3 6 3 3 7 4 4 12 5 5 13 4 4 14 5 5 15 1 1 2 10 10 18 6 6 16 7 7 17 8 8 16 9 9 17 12 12 14 13 13 15 11 11 20 11 11 21 18 18 22 19 19 22 20 20 21 2 2 2 3 3 3 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 10 24 24 4 5 23 5 23 23 6 8 8 7 9 9 12 25 25 13 26 26 14 27 27 15 28 28 2 11 11 18 19 19 16 29 29 17 30 30 16 31 31 17 32 32 14 33 33 15 34 34 20 35 35 21 36 36 22 37 37 22 38 38 21 39 39 121.9423 117.7583 120.0923 109.3404 111.9879 103.8499 115.0622 108.0134 107.8974 121.751 119.2145 118.9097 120.2247 121.0835 118.5491 120.5447 119.7169 119.7312 120.7404 119.5933 119.6663 120.658 119.2545 120.0846 120.786 119.3926 119.8149 121.7698 121.6866 116.5327 117.2879 123.4954 119.1993 120.1835 119.8499 119.9662 120.3081 119.6785 120.0134 120.0998 119.8474 120.0527 120.2664 119.6931 120.0391 119.6037 120.179 120.2171 119.3446 120.3136 120.3412 120.4615 118.015 121.5214 120.3088 120.9537 118.6859 120.1084 119.8658 120.0255 120.1424 119.8175 120.0369 119.7682 120.18 120.0488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 24 24 24 3 3 24 24 2 2 5 5 23 23 2 2 4 4 23 23 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 25 25 5 5 26 26 4 4 27 27 5 5 28 28 1 1 2 2 10 10 19 19 10 10 18 18 6 6 29 29 7 7 30 30 8 8 31 31 9 9 32 32 11 11 35 35 11 11 36 36 18 18 37 37 19 19 38 2 2 2 2 2 2 2 2 2 2 3 3 3 3 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 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 3 3 3 3 3 3 10 10 10 10 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 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 19 19 19 19 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 4 5 23 4 5 23 1 11 1 11 6 8 6 8 6 8 7 9 7 9 7 9 12 25 12 25 14 27 14 27 13 26 13 26 15 28 15 28 16 29 16 29 17 30 17 30 16 31 16 31 17 32 17 32 18 19 18 19 20 35 20 35 21 36 21 36 14 33 14 33 15 34 15 34 12 33 12 33 13 34 13 34 22 37 22 37 22 38 22 38 21 39 21 39 20 39 20 -106.9514 124.3022 8.1412 67.8212 -60.9251 -177.0862 -6.2514 174.9319 179.0953 0.2786 -83.9044 91.9884 43.1216 -140.9856 163.7058 -20.4014 163.6355 -20.7701 37.9666 -146.439 -82.6811 92.9133 175.7795 -5.1954 -0.1255 178.8996 -176.0905 3.2929 -0.0799 179.3034 176.2571 -3.6956 0.5522 -179.4005 -176.5054 2.5725 -0.8389 178.239 0.1858 179.9468 -178.8391 0.9218 0.0921 -179.8956 -179.9552 0.0571 0.2257 -179.7812 -179.1526 0.8405 0.4836 -179.9488 -178.5905 0.9771 -19.6651 158.8014 159.1527 -22.3808 179.7388 0.2546 1.2038 -178.2804 -179.3477 -1.9971 -0.909 176.4416 -0.0395 179.8066 -179.8002 0.0459 -0.4586 179.8338 179.529 -0.1786 -0.1647 179.9893 179.8422 -0.0038 0.1737 179.8812 -179.3923 0.3152 -0.5672 179.6377 178.8986 -0.8964 -0.0213 179.3294 -177.4313 1.9194 -0.3753 -179.7491 179.4195 0.0457 0.6679 -179.9574 -178.6813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,6,8,7,9,18,19,4,5,11,3,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s1s2;s10;s6;s7;s8;s9;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.280908 0.000000 2.803938 1.486819 0.000000 3.776904 2.423058 1.521470 0.000000 3.926906 2.494341 1.520701 2.541992 0.000000 4.957850 3.148722 2.544981 1.402479 3.034185 0.000000 5.095074 3.768417 2.522745 2.936804 1.404646 3.183808 0.000000 3.965813 3.343933 2.522289 1.401664 3.706864 2.425937 3.936720 0.000000 4.234052 2.866700 2.549975 3.779825 1.401375 4.135617 2.421746 4.986008 0.000000 1.219545 1.397496 2.510399 3.446217 3.606644 4.375966 4.900964 3.952721 3.797975 0.000000 2.407745 2.436546 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6.760489 5.729816 5.497282 6.993037 6.803553 7.463976 2.344349 4.161704 4.342529 4.016997 0.000000 3.810604 2.488642 2.772495 4.155265 2.175184 4.648998 3.431923 5.303692 1.095438 3.192209 3.924350 6.050738 3.913772 6.568858 2.176800 6.888627 3.441269 4.794247 4.391593 5.844982 5.524235 6.160477 3.227551 2.555457 4.196773 4.339984 5.393053 0.000000 7.076572 5.303022 4.756891 3.449019 5.138193 2.176545 4.987099 3.917606 6.194865 6.434981 7.186078 1.096002 5.923756 3.439162 6.969825 2.179819 6.855577 8.567039 6.825324 9.484412 7.947193 9.214363 5.577991 5.031362 2.502016 4.471638 5.014327 6.645357 0.000000 7.205165 5.926627 4.736654 5.057154 3.449739 4.964297 2.173878 6.044033 3.914444 7.041947 8.289292 5.881136 1.095938 6.816257 3.435644 6.748936 2.180037 9.336447 8.675624 10.565881 9.990746 10.863859 5.076044 6.113580 4.510048 2.496605 6.454363 5.009629 6.170740 0.000000 5.605653 5.347028 4.724730 3.448619 5.923172 3.919162 6.022548 2.176630 7.224144 5.688874 6.655228 3.439552 7.362955 1.095697 8.376541 2.179988 8.443503 7.631731 6.925694 8.708030 8.094992 8.920237 4.694723 5.780956 5.015905 5.238879 2.508029 7.467535 4.346995 7.692834 0.000000 6.144941 4.893705 4.747217 5.960246 3.449423 6.143996 3.915194 7.215888 2.175939 5.677519 6.365022 7.499784 3.436118 8.401584 1.095987 8.529487 2.178870 7.110600 6.713038 8.043580 7.699922 8.311224 5.169735 4.833707 5.413468 5.010946 7.397651 2.501300 7.880582 4.345317 9.358142 0.000000 7.153288 6.073363 5.475732 3.940530 6.331993 3.443981 6.220435 3.443448 7.596198 6.832328 7.643593 2.181960 7.386091 2.181860 8.577307 1.095828 8.490642 8.863507 7.492774 9.816710 8.598431 9.702881 5.911504 6.119792 4.346934 5.430267 4.350267 7.962444 2.513040 7.585818 2.514385 9.560597 0.000000 7.527492 6.211685 5.482347 6.312202 3.946789 6.278183 3.444895 7.514616 3.445374 7.220452 8.209586 7.443588 2.183086 8.512511 2.181896 8.485655 1.095734 9.104931 8.560989 10.183739 9.705609 10.459056 5.878262 6.241392 5.549193 4.345983 7.824510 4.347555 7.695673 2.515706 9.462022 2.514967 9.418056 0.000000 2.507885 3.983886 5.048610 6.038212 5.965115 7.107605 7.288619 6.176406 5.794064 2.650701 2.160828 8.125012 8.270676 7.326220 6.991648 8.226062 8.149222 1.094837 3.428935 2.191053 3.919102 3.450153 4.711845 4.479101 7.334512 7.690750 5.612622 4.924367 9.006718 9.282756 7.690945 7.168718 9.166413 9.088018 0.000000 4.056843 2.693874 4.026040 4.315546 4.892490 4.531960 6.130675 4.956209 4.931665 2.834689 2.195929 5.320609 7.163537 5.690463 6.167426 5.854860 7.184809 3.450356 1.097080 3.922154 2.164655 3.433755 4.664969 2.064634 4.517922 6.464841 5.223865 4.272045 5.835301 8.129220 6.424501 6.514539 6.681378 8.159597 4.342714 0.000000 4.915765 5.845830 7.159482 8.021833 8.026407 8.871096 9.420301 8.204983 7.664518 4.673536 3.445716 9.783796 10.345290 9.186883 8.777564 9.932591 10.065179 2.173999 3.921515 1.095469 3.440925 2.180545 7.038985 5.981425 9.004509 9.884210 7.771913 6.651141 10.537549 11.403160 9.532837 8.753978 10.780212 10.946052 2.527953 5.017503 0.000000 5.832856 5.020732 6.441806 6.782435 7.226269 6.941383 8.515925 7.295663 6.999021 4.751611 3.447365 7.580345 9.443646 7.910457 8.100533 8.044555 9.263645 3.920098 2.175653 3.441154 1.095506 2.179624 6.972285 4.433826 6.867367 8.923107 7.463020 6.150209 7.962333 10.444913 8.512820 8.193884 8.732818 10.150982 5.014352 2.483896 4.347601 0.000000 6.167991 6.229016 7.694732 8.309952 8.524256 8.799532 9.916730 8.649739 8.146929 5.441457 3.934664 9.557156 10.830212 9.423230 9.236431 9.853710 10.530347 3.441277 3.441987 2.182373 2.179891 1.095674 7.919687 5.959682 8.811897 10.384442 8.513622 7.138755 10.101875 11.889449 9.874136 9.187177 10.594386 11.397460 4.360000 4.334554 2.514283 2.511153 0.000000 0.3509644 0.1834174 0.1383506 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= 248 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13861 NPrTT= 71389 LenC2= 12038 LenP2D= 38222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 249 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.747229318475 -900.755946232182 -0.008716913707 -900.951810023263 -0.195863791081 -900.469395238191 0.482414785072 -901.065393125937 -0.595997887746 -901.098383361974 -0.032990236037 -901.101783149199 -0.003399787225 -901.101855425328 -0.000072276129 -901.101885636121 -0.000030210794 -901.101886314186 -0.000000678065 -901.101885966263 0.000000347923 -901.101886956840 -0.000000990577 -901.101887073650 -0.000000116809 -901.101887143087 -0.000000069438 -901.101887144846 -0.000000001759 -901.101887145048 -0.000000000201 -901.101887145007 0.000000000040 -901.101887145055 -0.000000000048 -901.101887145 18 8.973606461364e+02 -5.313160643380e+03 1.905907165124e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80520630e-01 -1.77214384e-01 1.35976954e+00 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 8 7 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 -0.000777826 0.007460385 -0.070877981 0.003074774 0.003625033 -0.012541845 -0.006728050 -0.000351992 -0.008110178 -0.003149552 0.008234293 -0.009663889 -0.003837257 -0.006786066 -0.001859593 -0.000886817 0.002697178 0.005263871 0.005240721 -0.003703862 -0.002605320 -0.001583830 -0.000519446 -0.005777925 -0.007329869 0.001047633 0.000626352 0.007152316 -0.003997259 0.064088136 0.009686017 0.002656777 -0.005163400 0.002539127 -0.000799547 0.009880319 0.009624921 0.001015555 -0.001148614 0.000820871 -0.007683857 -0.007811901 -0.005460829 0.007427318 0.003239415 0.005592174 -0.009118348 0.001587784 0.004862415 0.008942947 0.003355958 -0.002436920 0.006511692 -0.006327531 0.006373947 -0.004347880 0.003962201 -0.007005834 0.007091073 -0.002566492 -0.001560042 -0.008254679 0.006362902 -0.009542928 -0.002693610 0.005917205 -0.003791738 -0.005836841 0.017172203 -0.003921726 -0.000817508 0.005935543 0.000240229 0.003775950 0.003382288 0.001350255 -0.002764671 -0.000931938 -0.001671936 0.001840448 -0.003064107 -0.003827083 -0.002481568 -0.000144291 0.001910305 -0.000910251 0.004509617 0.004791904 0.000490124 -0.000282287 0.000860098 -0.003276465 -0.003217224 -0.002608991 0.003812056 0.001689640 0.002817675 -0.004228842 0.000916603 0.002351138 0.004564332 0.001761934 0.000998832 0.001578500 -0.001876617 0.003496298 -0.002355915 0.000181704 -0.003375275 0.002704049 -0.000360817 -0.000602891 -0.003712340 0.002522698 -0.003684625 -0.000834394 0.001975577 0.070877981 0.010104078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -901.115233914492 -901.115254377655 -0.000020463163 -901.115254396468 -0.000000018813 -901.115254450263 -0.000000053795 -901.115254477887 -0.000000027624 -901.115254481014 -0.000000003127 -901.115254481203 -0.000000000189 -901.115254481178 0.000000000025 -901.115254481 8 8.963928221197e+02 -5.276296302158e+03 1.888048536380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.731604 -14.029476 -10.002692 -9.950734 -9.926892 -9.922777 -9.919349 -9.919079 -9.918737 -9.918434 -9.915416 -9.912507 -9.910818 -9.910178 -9.909407 -9.909015 -9.907783 -9.907545 -9.906871 -9.906637 -9.905126 -9.904743 -0.945074 -0.850887 -0.788455 -0.780637 -0.775065 -0.717881 -0.691749 -0.685163 -0.678597 -0.676602 -0.672668 -0.625756 -0.576204 -0.556376 -0.553832 -0.548438 -0.540909 -0.529642 -0.523934 -0.492930 -0.469595 -0.464742 -0.438753 -0.429492 -0.414927 -0.413681 -0.410953 -0.399504 -0.395062 -0.394590 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 1.13251 0.85920 0.97075 0.86647 1.30064 1.04859 1.02806 0.45935 0.39087 0.22655 1.15918 0.83107 0.82231 0.73348 0.95365 1.17061 0.97987 0.13590 0.49587 0.14714 1.17429 0.81391 0.72171 0.71346 0.78208 0.88449 0.95341 0.01004 0.05889 0.20368 1.17441 0.81394 0.75445 0.40216 0.80895 0.87234 0.89791 0.07225 -0.06815 -0.21240 1.17441 0.81391 0.75220 0.43468 0.91533 0.87619 0.78838 -0.21187 -0.07058 0.14866 1.17438 0.81401 0.75021 0.55598 0.80672 0.90697 0.90309 0.18808 0.10311 0.18564 1.17437 0.81401 0.75049 0.56047 0.91569 0.91090 0.79092 0.10744 0.11418 0.23432 1.17439 0.81404 0.75274 0.56644 0.80981 0.89059 0.91212 0.20299 0.08423 0.20883 1.17438 0.81403 0.74952 0.56738 0.94180 0.88645 0.78785 0.22273 0.06020 0.21513 1.17452 0.81401 0.79058 0.23892 0.88760 0.74566 0.85883 0.08794 0.16890 0.05602 1.17437 0.81389 0.75332 0.47438 0.90459 0.80706 0.89041 -0.08374 0.14468 -0.14458 1.17441 0.81414 0.75485 0.52924 0.80652 0.88850 0.90983 0.21491 0.01876 0.12726 1.17441 0.81413 0.75476 0.53124 0.93593 0.88751 0.78116 0.15515 0.00593 0.19995 1.17442 0.81413 0.75490 0.53091 0.79908 0.89921 0.90559 0.16186 0.11184 0.08319 1.17442 0.81412 0.75486 0.52837 0.91832 0.90002 0.78482 0.00045 0.12373 0.22875 1.17442 0.81416 0.75533 0.53896 0.80618 0.90559 0.88944 0.20410 0.14680 0.00798 1.17442 0.81416 0.75498 0.53697 0.91290 0.90413 0.78572 0.01227 0.13963 0.21251 1.17440 0.81401 0.75555 0.56362 0.91142 0.77115 0.92216 0.02767 0.22297 0.19117 1.17439 0.81403 0.75099 0.55974 0.93307 0.79248 0.88511 0.14851 0.20464 0.09163 1.17442 0.81415 0.75591 0.52715 0.93654 0.77802 0.89044 0.10461 0.20246 0.04033 1.17441 0.81414 0.75555 0.52162 0.90996 0.78843 0.90618 -0.03150 0.22777 0.17162 1.17444 0.81416 0.75851 0.52486 0.93464 0.77330 0.88822 0.11453 0.19944 0.04522 0.50232 0.22468 0.49609 0.19437 0.51517 0.23099 0.51501 0.23197 0.51411 0.23222 0.51502 0.23179 0.51618 0.25710 0.51622 0.25688 0.51586 0.25560 0.51614 0.25810 0.51578 0.25419 0.51588 0.25482 0.50979 0.21417 0.51716 0.26763 0.51539 0.25205 0.51564 0.25463 0.51541 0.25204 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 O N 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 -0.283000 -0.429055 -0.315949 0.484128 0.378711 -0.388169 -0.372793 -0.416184 -0.419458 0.177007 0.265626 -0.238421 -0.240169 -0.235133 -0.227845 -0.242963 -0.247702 -0.354143 -0.354594 -0.224016 -0.238180 -0.227329 0.273004 0.309542 0.253839 0.253025 0.253673 0.253185 0.226719 0.226904 0.228540 0.225766 0.230039 0.229307 0.276032 0.215217 0.232554 0.229732 0.232552 0.00000 7.44138556e-02 -2.84159301e-01 1.39352007e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1891 -0.7223 3.5420 3.6198 -110.6335 -121.1736 -128.5283 -0.9199 -4.7645 1.2333 9.4783 -1.0618 -8.4165 -0.9199 -4.7645 1.2333 -81.6090 17.7228 9.2505 41.3978 -2.1769 15.2849 -2.7700 -18.4158 11.1268 16.5277 -5915.9566 -3124.9035 -913.9908 -183.2861 81.8112 -384.2668 -22.5286 22.1655 -178.8633 -1577.3089 -1224.1319 -681.8635 -138.0291 38.8735 -117.4227 0 -901.1152545 9.285E-9 1.36E-5 7.0468629,-0.7894297,-6.2574332,-0.683908,-3.5422914,0.9169073 C01 [X(C20H17N1O1)] 0.0744139 -0.2841593 1.3935201 @ -0.000014245 0.000011828 -0.000075423 0.000014629 0.000000613 0.000012201 -0.000008849 0.000018293 0.000000506 0.000004338 -0.000012648 0.000018719 -0.000021933 0.000000152 -0.000005403 0.000002964 0.000005846 -0.000005020 0.000003155 -0.000004433 -0.000007511 -0.000005409 -0.000000954 -0.000018281 0.000007770 0.000003732 0.000011352 -0.000023763 -0.000036745 0.000086535 0.000018505 0.000008246 -0.000031656 -0.000000692 -0.000004451 -0.000009635 0.000002235 -0.000002390 -0.000003141 -0.000000216 0.000000585 -0.000004613 0.000002528 0.000001750 0.000000947 0.000001475 -0.000000390 -0.000002081 -0.000001564 0.000003923 0.000000140 0.000015965 0.000015611 0.000003000 -0.000000697 -0.000004904 0.000018073 -0.000012852 -0.000003272 0.000013819 0.000011248 -0.000003440 0.000002301 -0.000003026 0.000002411 -0.000000615 0.000002575 0.000004410 0.000001324 -0.000004327 -0.000002116 0.000002065 -0.000001763 -0.000002753 -0.000005694 -0.000002066 0.000001494 -0.000003905 -0.000002655 0.000000185 0.000003529 0.000001952 0.000001267 -0.000003872 0.000002534 0.000000089 -0.000008565 -0.000002813 0.000001062 -0.000002618 -0.000001894 0.000001744 -0.000002818 0.000004148 -0.000001896 0.000002584 -0.000000931 0.000002568 -0.000006775 -0.000000024 -0.000003121 -0.000001916 -0.000002179 -0.000001212 0.000008386 0.000009272 0.000000872 -0.000001984 0.000000156 -0.000004782 0.000008652 0.000004871 0.000000435 0.000002909 0.000001578 0.000002394 0.000004484 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,6,8,7,9,18,19,4,5,11,3,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s1s2;s10;s6;s7;s8;s9;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000219160 EM64L-G09RevD.01 28-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C20H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.22009999999983 0 1 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,6,8,7,9,18,19,4,5,11,3,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s1s2;s10;s6;s7;s8;s9;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20182.inp" -scrdir="/scratch/" chk=000219160-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 000219160 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 16 14 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 15.9949146 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 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 0 2 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 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| 0.000137 0.000040 0.097071 0.027687 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1590.7396723138 254 596 254 76 76 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 39 39 39 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 0 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,6,8,7,9,18,19,4,5,11,3,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s1s2;s10;s6;s7;s8;s9;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325418 0.000000 2.849112 1.480010 0.000000 3.801800 2.462042 1.537527 0.000000 3.978620 2.501474 1.537280 2.594161 0.000000 5.058513 3.277750 2.583011 1.418595 3.091547 0.000000 5.142512 3.806848 2.564300 3.029728 1.419602 3.245692 0.000000 3.885359 3.315822 2.549336 1.417115 3.800282 2.442196 4.117659 0.000000 4.297759 2.865465 2.572992 3.841415 1.416976 4.230338 2.438395 5.065557 0.000000 1.273540 1.387449 2.507637 3.450077 3.618261 4.470455 4.928320 3.858219 3.811785 0.000000 2.432184 2.463794 3.855571 4.642863 4.842453 5.435892 6.212718 5.039092 4.770508 1.508455 0.000000 6.099872 4.500052 3.877823 2.458481 4.470582 1.412474 4.425990 2.821611 5.635242 5.559340 6.419649 0.000000 6.286141 4.952424 3.866523 4.415243 2.461011 4.437241 1.411622 5.518669 2.818541 6.059898 7.265610 5.543946 0.000000 5.169784 4.530229 3.856547 2.458932 4.987745 2.823477 5.099711 1.412879 6.287690 5.082219 6.090267 2.444975 6.441831 0.000000 5.619277 4.272348 3.874259 5.008458 2.461083 5.200700 2.819242 6.259999 1.413694 5.194441 6.079318 6.549564 2.440362 7.419590 0.000000 6.151122 5.019255 4.380104 2.844703 5.263186 2.450684 5.232093 2.449516 6.530251 5.821161 6.711551 1.414721 6.457237 1.414158 7.548132 0.000000 6.495924 5.146494 4.386755 5.246807 2.851056 5.292317 2.451247 6.455903 2.451104 6.178125 7.216026 6.515988 1.414459 7.492097 1.412811 7.522602 0.000000 2.861178 3.711385 4.991339 5.878758 5.926245 6.786197 7.302508 6.124397 5.723384 2.499791 1.418357 7.763374 8.299751 7.194640 6.952325 7.949602 8.155167 0.000000 3.706314 2.950168 4.403464 4.922314 5.308789 5.372695 6.642267 5.441122 5.212358 2.579838 1.419892 6.224758 7.663580 6.287718 6.463076 6.643729 7.592516 2.448019 0.000000 4.262528 4.895723 6.266541 7.075443 7.155853 7.854470 8.554864 7.329030 6.842672 3.809416 2.455059 8.759504 9.509819 8.294628 8.005229 8.964278 9.273897 1.409944 2.826053 0.000000 4.871003 4.349415 5.811467 6.304519 6.657033 6.672803 8.002120 6.768482 6.425874 3.863723 2.456583 7.430737 8.964105 7.520811 7.589282 7.829113 8.788041 2.824710 1.412328 2.447488 0.000000 5.097584 5.155292 6.614489 7.260801 7.473331 7.809633 8.865523 7.612096 7.149820 4.345934 2.838991 8.618171 9.809429 8.443242 8.290998 8.915839 9.560542 2.448078 2.449527 1.415309 1.414116 0.000000 2.292174 2.050619 1.108632 2.155756 2.154018 3.450869 3.001571 2.610025 3.086337 2.486640 3.986066 4.608330 4.263166 4.017546 4.326704 4.837615 4.808508 4.888575 4.832413 6.256796 6.214876 6.824195 0.000000 3.235788 1.021094 2.154240 2.829589 2.829011 3.208117 4.097525 3.850848 2.987895 2.094831 2.615139 4.393336 5.131807 4.885583 4.297365 5.112922 5.219287 3.978106 2.592440 4.956360 3.934902 4.942010 2.974980 0.000000 5.436583 3.366403 2.795879 2.181348 2.811689 1.096888 2.961074 3.437772 3.716618 4.705215 5.576781 2.175998 3.928296 3.920238 4.523585 3.442200 4.617651 6.953575 5.405689 7.968919 6.663731 7.847336 3.819907 3.068935 0.000000 5.366636 4.168508 2.761202 2.707270 2.179994 2.906683 1.095769 3.556978 3.433305 5.253392 6.603978 3.856043 2.173607 4.366129 3.914990 4.496103 3.440952 7.723444 7.030077 9.007068 8.422850 9.319038 3.091603 4.526572 2.924020 0.000000 3.277839 3.411775 2.731596 2.174913 4.072393 3.434806 4.501396 1.096779 5.250655 3.589607 4.840547 3.918335 5.890156 2.180076 6.483852 3.443605 6.760489 5.729816 5.497281 6.993038 6.803554 7.463977 2.344349 4.161704 4.342529 4.016997 0.000000 3.810604 2.488642 2.772495 4.155266 2.175185 4.648998 3.431923 5.303692 1.095438 3.192210 3.924350 6.050738 3.913772 6.568858 2.176800 6.888627 3.441269 4.794246 4.391593 5.844983 5.524236 6.160477 3.227551 2.555456 4.196774 4.339984 5.393053 0.000000 7.076572 5.303022 4.756892 3.449018 5.138193 2.176545 4.987099 3.917605 6.194865 6.434981 7.186078 1.096001 5.923756 3.439162 6.969825 2.179818 6.855576 8.567040 6.825323 9.484412 7.947193 9.214363 5.577990 5.031362 2.502016 4.471638 5.014327 6.645358 0.000000 7.205165 5.926627 4.736653 5.057154 3.449738 4.964296 2.173878 6.044033 3.914444 7.041947 8.289291 5.881135 1.095938 6.816257 3.435644 6.748936 2.180037 9.336447 8.675623 10.565881 9.990746 10.863859 5.076044 6.113579 4.510048 2.496605 6.454362 5.009628 6.170740 0.000000 5.605653 5.347028 4.724730 3.448618 5.923171 3.919162 6.022548 2.176630 7.224143 5.688873 6.655228 3.439552 7.362956 1.095697 8.376540 2.179989 8.443503 7.631730 6.925693 8.708030 8.094992 8.920237 4.694722 5.780955 5.015905 5.238879 2.508028 7.467535 4.346995 7.692833 0.000000 6.144942 4.893705 4.747216 5.960246 3.449423 6.143995 3.915193 7.215888 2.175939 5.677519 6.365023 7.499783 3.436118 8.401584 1.095987 8.529487 2.178870 7.110600 6.713038 8.043581 7.699923 8.311225 5.169735 4.833707 5.413468 5.010945 7.397651 2.501300 7.880582 4.345316 9.358142 0.000000 7.153288 6.073363 5.475732 3.940530 6.331992 3.443981 6.220435 3.443448 7.596198 6.832327 7.643592 2.181959 7.386091 2.181860 8.577306 1.095827 8.490642 8.863507 7.492773 9.816710 8.598431 9.702881 5.911504 6.119792 4.346934 5.430267 4.350267 7.962444 2.513039 7.585818 2.514386 9.560596 0.000000 7.527493 6.211685 5.482347 6.312202 3.946789 6.278183 3.444895 7.514616 3.445374 7.220453 8.209587 7.443588 2.183086 8.512511 2.181896 8.485656 1.095734 9.104932 8.560989 10.183740 9.705610 10.459056 5.878263 6.241392 5.549194 4.345984 7.824510 4.347556 7.695674 2.515706 9.462022 2.514967 9.418056 0.000000 2.507885 3.983886 5.048609 6.038212 5.965115 7.107605 7.288619 6.176406 5.794064 2.650701 2.160828 8.125013 8.270676 7.326220 6.991647 8.226062 8.149222 1.094837 3.428935 2.191053 3.919103 3.450154 4.711845 4.479101 7.334512 7.690750 5.612623 4.924366 9.006718 9.282755 7.690945 7.168718 9.166413 9.088018 0.000000 4.056844 2.693874 4.026040 4.315546 4.892490 4.531960 6.130675 4.956209 4.931666 2.834689 2.195929 5.320609 7.163537 5.690463 6.167426 5.854861 7.184809 3.450357 1.097080 3.922155 2.164655 3.433755 4.664969 2.064635 4.517921 6.464841 5.223866 4.272045 5.835301 8.129219 6.424500 6.514539 6.681378 8.159597 4.342714 0.000000 4.915765 5.845830 7.159482 8.021834 8.026408 8.871097 9.420301 8.204983 7.664518 4.673537 3.445717 9.783797 10.345290 9.186884 8.777565 9.932591 10.065180 2.174000 3.921515 1.095469 3.440925 2.180545 7.038986 5.981425 9.004509 9.884210 7.771914 6.651141 10.537549 11.403160 9.532837 8.753979 10.780212 10.946053 2.527953 5.017504 0.000000 5.832856 5.020732 6.441806 6.782435 7.226269 6.941383 8.515925 7.295662 6.999020 4.751610 3.447365 7.580346 9.443645 7.910457 8.100533 8.044555 9.263645 3.920099 2.175654 3.441154 1.095506 2.179624 6.972284 4.433826 6.867366 8.923106 7.463020 6.150208 7.962333 10.444912 8.512820 8.193884 8.732818 10.150982 5.014353 2.483896 4.347602 0.000000 6.167991 6.229015 7.694731 8.309952 8.524256 8.799532 9.916730 8.649739 8.146929 5.441457 3.934664 9.557156 10.830212 9.423230 9.236430 9.853711 10.530347 3.441277 3.441987 2.182373 2.179890 1.095674 7.919687 5.959683 8.811897 10.384442 8.513622 7.138754 10.101875 11.889448 9.874136 9.187176 10.594386 11.397460 4.360000 4.334554 2.514282 2.511153 0.000000 C20H17NO 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 0 270.22009999999983 AuxInfo=1/0/N:16,17,22,12,14,13,15,20,21,6,8,7,9,18,19,4,5,11,3,10,2,1/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,22.1/rA:39O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s5;s4;s5;s1s2;s10;s6;s7;s8;s9;s12s14;s13s15;s11;s11;s18;s19;s20s21;s3;s2;s6;s7;s8;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3509644 0.1834173 0.1383506 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= 13861 NPrTT= 71389 LenC2= 12038 LenP2D= 38222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 9.01D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 250 250 250 250 250 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -900.776963997109 -900.722402154077 0.054561843031 -900.944668084139 -0.222265930061 -901.004973551470 -0.060305467331 -901.109069753569 -0.104096202100 -901.113810115525 -0.004740361956 -901.114995781220 -0.001185665694 -901.115211364459 -0.000215583239 -901.115219324521 -0.000007960062 -901.115214839862 0.000004484659 -901.115213774357 0.000001065505 -901.115215437738 -0.000001663381 -901.115215473084 -0.000000035346 -901.115215526992 -0.000000053908 -901.115215530891 -0.000000003899 -901.115215531058 -0.000000000166 -901.115215531110 -0.000000000052 -901.115215531 17 8.963931631251e+02 -5.276296722044e+03 1.888048671074e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712458. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.61D+02 8.55D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.18D+02 2.14D+00. 117 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 4.27D-01 7.32D-02. 117 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.53D-04 1.15D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 4.65D-08 2.19D-05. 11 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 4.03D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.12D-15 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 571 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 265.361 11.202 216.040 -8.356 3.067 176.420 446.114 34.012 374.540 -31.386 9.701 397.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3849.100S 2017-11-28T08:59:24.000+01:00 -18.73160 -14.02948 -10.00269 -9.95074 -9.92688 -9.92277 -9.91934 -9.91908 -9.91873 -9.91843 -9.91541 -9.91250 -9.91080 -9.91017 -9.90940 -9.90900 -9.90778 -9.90755 -9.90687 -9.90663 -9.90513 -9.90475 -0.94508 -0.85089 -0.78845 -0.78063 -0.77506 -0.71788 -0.69175 -0.68516 -0.67860 -0.67660 -0.67267 -0.62576 -0.57620 -0.55637 -0.55383 -0.54844 -0.54091 -0.52964 -0.52393 -0.49293 -0.46959 -0.46474 -0.43875 -0.42949 -0.41493 -0.41368 -0.41095 -0.39950 -0.39506 -0.39459 -0.38347 -0.37717 -0.37582 -0.37142 -0.36240 -0.35831 -0.34586 -0.32957 -0.32418 -0.32105 -0.31880 -0.31259 -0.30853 -0.30585 -0.29878 -0.29548 -0.23888 -0.23809 -0.23369 -0.23113 -0.22687 -0.22199 -0.21327 -0.20247 -0.07474 -0.04831 -0.04752 -0.04251 -0.03928 -0.03465 0.00946 0.05240 0.08612 0.08647 0.09392 0.09611 0.09839 0.10295 0.11952 0.12345 0.12835 0.13182 0.13400 0.13424 0.13669 0.14761 0.14838 0.15559 0.15942 0.16347 0.16727 0.17213 0.18638 0.19972 0.20091 0.20316 0.20762 0.21615 0.22760 0.23044 0.23741 0.25120 0.25615 0.25764 0.26064 0.26398 0.27366 0.27884 0.28098 0.28827 0.28883 0.29048 0.30178 0.31256 0.32215 0.32596 0.33095 0.33284 0.33764 0.33956 0.34516 0.35259 0.35641 0.36086 0.36459 0.36759 0.37054 0.37229 0.37631 0.37963 0.38765 0.39387 0.39592 0.39895 0.40041 0.40447 0.40902 0.41176 0.41843 0.42358 0.42630 0.43158 0.43748 0.44012 0.45605 0.45957 0.46280 0.47449 0.47983 0.48954 0.50287 0.50903 0.50977 0.52388 0.53199 0.53969 0.55478 0.57902 0.58768 0.60363 0.60561 0.61616 0.61744 0.62547 0.62641 0.64304 0.64452 0.65776 0.66511 0.67283 0.68367 0.70138 0.71171 0.71985 0.73974 0.75594 0.77376 0.81925 0.83094 0.84281 0.85928 0.88041 0.89488 0.90585 0.90913 0.91192 0.92222 0.93111 0.93888 0.94743 0.96286 0.97129 0.98131 0.99321 1.01031 1.03287 1.03788 1.05796 1.07171 1.09118 1.10543 1.12260 1.12808 1.14393 1.16447 1.17526 1.18458 1.19193 1.23874 1.25506 1.28530 1.30798 1.33332 1.35481 1.39102 1.46671 1.47911 1.50723 1.60111 1.72354 22.26696 22.31819 22.38090 22.49546 22.53734 22.54541 22.55150 22.55676 22.56195 22.58567 22.63710 22.64352 22.65645 22.66999 22.67859 22.68843 22.72432 22.76632 22.77603 22.77859 31.51947 41.57164 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 O N 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 -0.282954 -0.429077 -0.315866 0.484505 0.378724 -0.388270 -0.372796 -0.416514 -0.419434 0.176766 0.265868 -0.238325 -0.240224 -0.235209 -0.227877 -0.242977 -0.247669 -0.354177 -0.354823 -0.224052 -0.238252 -0.227279 0.273028 0.309587 0.253883 0.253044 0.253689 0.253183 0.226695 0.226939 0.228553 0.225784 0.230049 0.229289 0.276041 0.215289 0.232563 0.229755 0.232541 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 N C C C C C C C C C C C C C C C C C C C C -0.282954 -0.119490 -0.042838 0.484505 0.378724 -0.134387 -0.119752 -0.162825 -0.166251 0.176766 0.265868 -0.011630 -0.013285 -0.006656 -0.002093 -0.012928 -0.018380 -0.078137 -0.139534 0.008510 -0.008496 0.005262 0.00000 6.50250981e-03 9.43346896e-02 -1.42098438e+00 2.65360920e+02 1.12017292e+01 2.16039875e+02 -8.35580322e+00 3.06698019e+00 1.76419585e+02 -8.0076 -3.9604 -0.0002 0.0004 0.0005 5.7012 15.8441 21.5053 28.0949 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.2362 21.1906 28.0802 41.5597 49.2453 62.4163 76.3763 137.3501 157.7282 205.0653 221.0506 232.7787 285.1184 298.6645 326.5025 398.5980 402.3763 405.5703 407.6299 429.6353 464.2064 494.2331 553.1158 574.0072 611.6248 614.8571 615.1995 617.3280 631.3224 664.7270 686.6844 702.4751 706.4471 708.7554 742.4129 771.0998 792.3402 793.8212 854.4492 857.3769 859.8706 863.2987 890.5418 930.6926 934.6675 938.4357 981.5666 984.2533 986.1140 989.6399 990.5896 991.5840 997.8555 998.9970 1006.1675 1017.9248 1026.0982 1029.1119 1038.5815 1081.3218 1084.1205 1088.8428 1131.5158 1172.3509 1173.0713 1173.4084 1186.7108 1190.1909 1190.9545 1193.0647 1218.0804 1250.7751 1272.9814 1307.6369 1317.2866 1323.7781 1343.2635 1380.2307 1383.6821 1384.7575 1431.8432 1435.1484 1443.4963 1463.1374 1481.5423 1483.3957 1490.9845 1568.5179 1589.5916 1594.1617 1603.9948 1610.9479 1611.3393 1614.4319 2994.8426 3117.8195 3118.7637 3122.5635 3124.2964 3129.2732 3131.6916 3135.2475 3141.9516 3144.9925 3146.4863 3149.5140 3158.1762 3163.3034 3164.2786 3169.6895 3552.3457 4.4488 4.0512 4.9686 4.8859 5.1047 5.2289 4.5418 4.8588 4.7823 5.3891 5.2110 4.7578 5.8683 5.0113 4.4265 4.0015 2.8352 3.8187 2.8815 3.8599 3.5708 4.0508 1.4742 3.2179 4.4050 5.7952 5.1463 6.2091 5.1453 6.2256 4.8577 1.5399 1.8419 1.9460 1.9389 1.9553 3.0996 2.6034 1.2640 1.3133 3.2432 1.2792 3.1724 1.4945 1.4476 1.5982 1.4400 1.4256 1.5727 5.2675 4.7887 4.2373 1.3357 1.3160 1.3422 3.7716 2.3324 2.1695 2.5777 1.6046 1.5937 1.6627 3.0523 1.0522 1.0609 1.0588 1.9470 1.1321 1.1499 1.3551 2.4122 1.7170 1.5945 1.5629 1.3393 1.3748 1.3074 7.2255 6.2158 8.9395 2.2179 2.2355 2.1332 1.9285 2.2391 2.2628 2.2859 6.5109 5.9998 6.2064 6.6509 5.9986 6.0587 6.0557 1.0816 1.0871 1.0859 1.0844 1.0874 1.0875 1.0871 1.0918 1.0919 1.0920 1.0961 1.0960 1.0958 1.1015 1.1015 1.1005 1.0772 0.0005 0.0011 0.0023 0.0050 0.0073 0.0120 0.0156 0.0540 0.0701 0.1335 0.1500 0.1519 0.2811 0.2634 0.2780 0.3746 0.2705 0.3701 0.2821 0.4198 0.4534 0.5830 0.2657 0.6247 0.9709 1.2908 1.1476 1.3941 1.2083 1.6208 1.3496 0.4477 0.5416 0.5760 0.6297 0.6850 1.1465 0.9666 0.5437 0.5688 1.4128 0.5617 1.4823 0.7627 0.7451 0.8293 0.8174 0.8137 0.9010 3.0395 2.7686 2.4547 0.7836 0.7738 0.8006 2.3025 1.4469 1.3537 1.6382 1.1054 1.1036 1.1614 2.3025 0.8520 0.8602 0.8589 1.6155 0.9449 0.9609 1.1365 2.1087 1.5826 1.5223 1.5746 1.3693 1.4194 1.3899 8.1100 7.0116 10.0997 2.6791 2.7128 2.6188 2.4325 2.8957 2.9337 2.9940 9.4378 8.9323 9.2930 10.0818 9.1720 9.2684 9.2994 5.7155 6.2264 6.2231 6.2296 6.2536 6.2740 6.2816 6.3233 6.3509 6.3640 6.3937 6.4052 6.4395 6.4939 6.4980 6.5146 8.0086 1.2157 0.2596 0.3627 2.9075 3.0201 1.8531 0.4279 0.2916 2.0717 2.0505 1.1102 3.0243 14.0975 0.1222 1.5461 0.6683 0.1019 0.2457 0.1411 2.1687 6.9701 1.4143 56.4134 74.2714 36.6902 12.7533 21.0005 3.0480 9.5785 4.3438 5.0621 81.9178 87.0280 32.4065 40.9311 38.6658 8.0235 20.5568 2.4567 0.4574 16.4462 1.5365 3.3287 3.1530 2.2645 1.3832 0.2466 1.8152 0.1696 0.9028 0.9147 0.5458 0.4698 0.0261 1.8344 0.5229 10.6791 14.5214 6.6704 4.3913 29.2426 4.6614 16.3762 0.6183 0.2038 1.3499 13.8842 3.5508 7.6432 7.0261 9.0855 40.7711 18.8363 110.0292 5.0851 37.5998 8.3766 1.1403 0.5414 1.4088 7.1043 8.6243 8.7088 246.0572 9.9514 28.7537 144.1150 99.7368 1.3554 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