Gaussian 09 GINC-KIMIK2035 CBGUSER 000216182 EM64L-G09RevD.01 22-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 234.18799999999987 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,6,3,5,9,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:38ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s4;s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s3;s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23212.inp" -scrdir="/scratch/" chk=000216182.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 000216182 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 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 4 5 3 5 6 4 20 21 7 22 23 24 8 25 26 10 11 9 27 28 12 13 14 29 15 30 17 31 18 32 16 33 16 34 35 19 36 19 37 38 1.4502 1.4589 1.4977 1.4852 1.4991 1.553 1.1053 1.1108 1.5105 1.1113 1.1026 1.1083 1.5398 1.1119 1.1129 1.4032 1.4003 1.5037 1.1081 1.1113 1.4035 1.4033 1.3971 1.0878 1.3977 1.0923 1.3973 1.0878 1.3973 1.0882 1.3992 1.0886 1.3982 1.0887 1.0881 1.3985 1.0888 1.3985 1.0888 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 5 2 2 2 4 4 20 1 1 1 3 3 7 1 1 1 2 2 23 2 2 2 8 8 25 4 4 10 6 6 6 9 9 27 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 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 6 6 7 7 7 8 8 8 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 5 5 6 6 4 20 21 20 21 21 3 7 22 7 22 22 2 23 24 23 24 24 8 25 26 25 26 26 10 11 11 9 27 28 27 28 28 12 13 13 14 29 29 15 30 30 17 31 31 18 32 32 16 33 33 16 34 34 15 35 35 19 36 36 19 37 37 18 38 38 109.5548 104.0054 112.4364 113.4943 106.0546 112.5453 107.3776 112.878 110.8903 107.0122 105.2685 109.2534 104.6773 112.8951 112.9991 111.1771 108.1007 105.3669 106.3164 115.3513 109.558 111.6198 108.927 113.0508 108.4705 110.5419 109.2006 106.5528 119.218 120.8859 119.8952 110.2598 110.6177 109.447 110.5985 110.9672 104.8295 120.2267 120.2248 119.5476 119.8757 120.3325 119.7915 120.0151 119.1735 120.8068 120.1049 120.0437 119.8514 120.1101 119.9959 119.894 120.1967 119.8697 119.9335 120.1219 119.8534 120.0245 119.8936 120.0215 120.0846 120.2351 119.8321 119.9328 120.2334 119.8285 119.9381 119.7685 120.1144 120.1171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 4 4 4 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 1 1 3 3 22 22 2 2 2 25 25 25 26 26 26 4 4 11 11 4 4 10 10 6 6 27 27 28 28 8 8 13 13 8 8 12 12 7 7 29 29 7 7 30 30 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 36 36 13 13 37 37 1 1 1 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 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 4 4 4 5 5 5 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 3 7 22 2 23 24 4 20 21 4 20 21 1 23 24 1 23 24 8 25 26 8 25 26 1 7 22 1 7 22 1 7 22 10 11 10 11 10 11 9 27 28 9 27 28 9 27 28 14 29 14 29 15 30 15 30 12 13 12 13 12 13 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 14 35 14 35 18 38 18 38 17 38 17 38 -0.2628 121.2385 -119.6148 -16.1337 -139.9817 101.4248 -25.412 -149.2944 93.1988 97.7845 -26.0979 -143.6047 25.8123 143.4172 -89.6418 -96.6899 20.915 147.856 165.5788 -71.1195 46.8219 -76.7115 46.5902 164.5316 16.246 -102.8534 129.8988 139.9203 20.8209 -106.4269 -100.0169 140.8837 13.6359 171.385 -8.2657 -71.8517 108.4977 56.352 -123.2987 -173.7967 63.5501 -51.464 61.4164 -61.2368 -176.2509 -55.498 -178.1513 66.8347 179.8866 -0.3213 -0.4592 179.3329 -179.9485 0.8331 0.4032 -178.8152 -87.3814 92.2755 35.2831 -145.0599 151.1854 -29.1576 179.8523 -0.1291 0.193 -179.7884 -179.8664 0.1659 -0.2071 179.8252 0.1694 -179.9572 -179.6239 0.2495 -0.0566 -179.9106 179.1488 -0.7051 -0.066 179.9266 179.9154 -0.0919 0.0943 -179.8893 -179.938 0.0785 0.1772 179.9889 -179.6962 0.1155 -0.2339 179.9545 179.6198 -0.1918 -0.048 179.9388 179.9593 -0.0539 0.0339 -179.9529 -179.9826 0.0306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 228 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10318 LenP2D= 33186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 9.77D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00131 0.00228 0.00374 0.00651 0.00884 0.01501 0.01518 0.02050 0.02055 0.02079 0.02085 0.02092 0.02104 0.02106 0.02108 0.02110 0.02111 0.02114 0.02115 0.02117 0.02118 0.02118 0.02152 0.02566 0.03746 0.04173 0.04382 0.04550 0.04982 0.05399 0.05445 0.06044 0.06522 0.07524 0.08164 0.08368 0.08856 0.09050 0.09186 0.10568 0.11155 0.12583 0.12681 0.14209 0.15874 0.15947 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16041 0.19178 0.20632 0.21648 0.21952 0.21999 0.22002 0.22006 0.22382 0.22810 0.23530 0.23941 0.24971 0.26060 0.26520 0.28521 0.30485 0.31750 0.32193 0.32286 0.32355 0.32468 0.32593 0.32610 0.32672 0.32830 0.32939 0.33071 0.33497 0.33975 0.34745 0.34956 0.34963 0.34974 0.34991 0.35015 0.35045 0.35065 0.35099 0.35134 0.37682 0.41625 0.41634 0.41669 0.41956 0.45251 0.45400 0.45528 0.45697 0.45906 0.45933 0.46076 0.47261 RFO step: Lambda=-2.50389751D-09. 1 2 3 0.00377896 0.00000659 0.00000000 0.00000360 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 2.80005 2.85522 2.81245 2.75468 2.82183 3.00710 2.07987 2.08984 2.88003 2.09598 2.07892 2.09332 2.93195 2.10275 2.08764 2.68197 2.67446 2.87536 2.09270 2.08860 2.68192 2.68131 2.66890 2.07541 2.67128 2.06818 2.67031 2.07419 2.67080 2.07382 2.67379 2.07126 2.67189 2.07141 2.07082 2.67276 2.07128 2.67252 2.07130 2.07083 1.84406 1.78493 2.01893 2.00564 1.83958 1.94015 1.90402 1.96685 1.90880 1.90293 1.81816 1.93242 1.89505 2.00275 1.90337 1.90809 1.85910 1.87390 1.88644 1.97821 1.92716 1.93447 1.94007 1.96065 1.88066 1.91429 1.89777 1.86770 2.08074 2.12572 2.07672 1.94751 1.90403 1.88177 1.92075 1.93986 1.86759 2.10926 2.10714 2.06618 2.10597 2.09106 2.08614 2.10129 2.06770 2.11401 2.11079 2.08324 2.08913 2.11056 2.08190 2.09070 2.09562 2.09209 2.09546 2.10134 2.08891 2.09292 2.08532 2.09803 2.09981 2.09627 2.09294 2.09398 2.09647 2.09274 2.09396 2.08610 2.09852 2.09856 0.16349 2.32527 -1.86305 -0.55440 -2.67883 1.51665 -0.59189 -2.72804 1.45613 1.60119 -0.53496 -2.63397 0.71309 2.76987 -1.33109 -1.48867 0.56811 2.75034 2.79108 -1.33961 0.71331 -1.41691 0.73559 2.78850 0.26223 -1.85334 2.28294 2.38111 0.26554 -1.88136 -1.78256 2.38505 0.23815 2.97056 -0.17442 -1.26086 1.87735 0.88350 -2.26147 -3.10039 1.05680 -0.96551 1.00398 -1.12201 3.13887 -1.03290 3.12429 1.10198 3.12310 -0.02417 -0.01521 3.12072 -3.12632 0.03618 0.01190 -3.10879 -1.49567 1.60801 0.62063 -2.55887 2.68636 -0.49314 3.10458 -0.04495 0.00003 3.13368 -3.10459 0.04418 0.00001 -3.13441 0.00752 -3.14095 -3.12842 0.00630 -0.00095 -3.13785 3.11918 -0.01772 -0.00080 3.13724 -3.13443 0.00361 0.00074 -3.13590 3.13512 -0.00151 0.00361 3.13790 -3.13109 0.00319 -0.00688 -3.14116 3.13000 -0.00428 0.00154 3.13861 -3.13650 0.00057 -0.00150 -3.13857 3.13513 -0.00194 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 0.00000 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 0.00000 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 -0.00014 -0.00005 0.00001 -0.00002 -0.00002 0.00021 0.00000 -0.00001 -0.00010 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00010 0.00010 -0.00003 0.00007 -0.00004 0.00006 -0.00003 -0.00004 -0.00002 0.00005 0.00000 0.00018 -0.00003 -0.00015 -0.00004 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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 0.00000 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 0.00056 0.00055 0.00060 -0.00051 -0.00048 -0.00049 0.00016 0.00019 0.00016 0.00014 0.00017 0.00014 0.00021 0.00014 0.00016 0.00024 0.00018 0.00020 -0.00005 0.00002 0.00004 -0.00010 -0.00003 -0.00001 -0.00045 -0.00043 -0.00044 -0.00046 -0.00045 -0.00046 -0.00050 -0.00049 -0.00050 -0.00076 -0.00079 -0.00078 -0.00081 -0.00081 -0.00084 0.00017 0.00019 0.00017 0.00006 0.00008 0.00006 0.00011 0.00013 0.00011 -0.00011 -0.00010 -0.00008 -0.00007 0.00007 0.00014 0.00004 0.00011 -0.00026 -0.00023 -0.00028 -0.00025 -0.00026 -0.00024 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00006 0.00001 0.00004 -0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00006 0.00000 -0.00005 0.00001 -0.00005 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00014 -0.00010 0.00000 -0.00002 0.00000 0.00029 -0.00001 -0.00001 -0.00014 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00006 0.00009 -0.00002 0.00009 -0.00005 0.00011 -0.00005 -0.00007 -0.00002 0.00003 0.00000 0.00021 -0.00002 -0.00020 -0.00001 -0.00012 -0.00002 0.00008 0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00004 -0.00005 0.00005 -0.00008 0.00007 0.00001 -0.00006 0.00003 0.00000 -0.00003 0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 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 0.00218 0.00217 0.00229 -0.00167 -0.00164 -0.00166 0.00108 0.00112 0.00111 0.00116 0.00120 0.00119 0.00034 0.00026 0.00030 0.00019 0.00011 0.00015 -0.00055 -0.00057 -0.00051 -0.00041 -0.00043 -0.00036 -0.00205 -0.00206 -0.00188 -0.00208 -0.00209 -0.00191 -0.00219 -0.00220 -0.00202 -0.00377 -0.00430 -0.00375 -0.00427 -0.00403 -0.00455 -0.00014 -0.00009 -0.00015 -0.00016 -0.00011 -0.00017 -0.00016 -0.00011 -0.00018 -0.00063 -0.00068 -0.00012 -0.00017 0.00058 0.00088 0.00005 0.00036 -0.00072 -0.00075 -0.00074 -0.00076 -0.00070 -0.00072 -0.00004 -0.00006 -0.00001 -0.00003 0.00004 0.00005 0.00001 0.00003 0.00007 -0.00002 0.00012 0.00003 0.00007 0.00008 -0.00024 -0.00023 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00004 0.00015 0.00005 -0.00013 -0.00003 -0.00014 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 2.79991 2.85512 2.81245 2.75465 2.82183 3.00739 2.07987 2.08983 2.87989 2.09601 2.07891 2.09334 2.93195 2.10276 2.08763 2.68195 2.67447 2.87538 2.09269 2.08860 2.68192 2.68131 2.66890 2.07540 2.67127 2.06819 2.67032 2.07419 2.67080 2.07383 2.67378 2.07126 2.67190 2.07141 2.07082 2.67276 2.07128 2.67252 2.07130 2.07083 1.84385 1.78499 2.01902 2.00562 1.83967 1.94010 1.90413 1.96680 1.90873 1.90291 1.81820 1.93242 1.89526 2.00273 1.90318 1.90808 1.85899 1.87388 1.88652 1.97825 1.92719 1.93446 1.94010 1.96067 1.88065 1.91425 1.89772 1.86774 2.08066 2.12578 2.07674 1.94746 1.90406 1.88177 1.92072 1.93988 1.86763 2.10925 2.10715 2.06618 2.10597 2.09103 2.08617 2.10128 2.06775 2.11395 2.11079 2.08324 2.08913 2.11056 2.08191 2.09069 2.09561 2.09210 2.09545 2.10134 2.08892 2.09292 2.08533 2.09803 2.09980 2.09626 2.09294 2.09398 2.09647 2.09274 2.09396 2.08610 2.09852 2.09856 0.16566 2.32744 -1.86076 -0.55607 -2.68047 1.51499 -0.59081 -2.72692 1.45724 1.60235 -0.53376 -2.63279 0.71343 2.77013 -1.33078 -1.48848 0.56822 2.75049 2.79052 -1.34018 0.71280 -1.41732 0.73516 2.78814 0.26018 -1.85540 2.28106 2.37903 0.26344 -1.88327 -1.78475 2.38285 0.23613 2.96678 -0.17872 -1.26461 1.87308 0.87948 -2.26603 -3.10053 1.05671 -0.96566 1.00383 -1.12212 3.13869 -1.03306 3.12418 1.10181 3.12247 -0.02485 -0.01533 3.12054 -3.12574 0.03706 0.01195 -3.10843 -1.49640 1.60726 0.61989 -2.55964 2.68567 -0.49387 3.10454 -0.04501 0.00001 3.13365 -3.10455 0.04423 0.00002 -3.13439 0.00758 -3.14097 -3.12830 0.00633 -0.00088 -3.13776 3.11894 -0.01795 -0.00081 3.13723 -3.13442 0.00362 0.00074 -3.13590 3.13511 -0.00153 0.00367 3.13786 -3.13095 0.00324 -0.00701 -3.14119 3.12986 -0.00432 0.00156 3.13861 -3.13648 0.00058 -0.00152 -3.13858 3.13511 -0.00195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.021399 0.003780 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.966888e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 4 5 3 5 6 4 20 21 7 22 23 24 8 25 26 10 11 9 27 28 12 13 14 29 15 30 17 31 18 32 16 33 16 34 35 19 36 19 37 38 1.4817 1.5109 1.4883 1.4577 1.4933 1.5913 1.1006 1.1059 1.524 1.1091 1.1001 1.1077 1.5515 1.1127 1.1047 1.4192 1.4153 1.5216 1.1074 1.1052 1.4192 1.4189 1.4123 1.0983 1.4136 1.0944 1.4131 1.0976 1.4133 1.0974 1.4149 1.0961 1.4139 1.0961 1.0958 1.4144 1.0961 1.4142 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 5 2 2 2 4 4 20 1 1 1 3 3 7 1 1 1 2 2 23 2 2 2 8 8 25 4 4 10 6 6 6 9 9 27 8 8 12 7 7 14 7 7 15 9 9 17 9 9 18 10 10 16 11 11 16 14 14 15 12 12 19 13 13 19 17 17 18 1 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 6 6 7 7 7 8 8 8 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 5 5 6 6 4 20 21 20 21 21 3 7 22 7 22 22 2 23 24 23 24 24 8 25 26 25 26 26 10 11 11 9 27 28 27 28 28 12 13 13 14 29 29 15 30 30 17 31 31 18 32 32 16 33 33 16 34 34 15 35 35 19 36 36 19 37 37 18 38 38 105.6567 102.269 115.6762 114.9145 105.4002 111.1623 109.0926 112.6922 109.3661 109.0301 104.1732 110.7198 108.5784 114.7493 109.0553 109.3255 106.5188 107.3663 108.0849 113.3431 110.4184 110.8368 111.1581 112.3368 107.7541 109.6809 108.734 107.011 119.2176 121.7946 118.9876 111.5843 109.0928 107.8176 110.051 111.1458 107.0053 120.8515 120.7304 118.3836 120.6634 119.8089 119.527 120.395 118.4703 121.1236 120.9393 119.361 119.6981 120.9263 119.2841 119.7884 120.0701 119.868 120.0608 120.3981 119.6857 119.9156 119.4802 120.2085 120.31 120.1072 119.9165 119.9761 120.1188 119.9054 119.9752 119.5248 120.2363 120.2384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 4 4 4 5 5 5 6 6 6 3 3 3 6 6 6 3 3 3 5 5 5 2 2 2 20 20 20 21 21 21 1 1 3 3 22 22 2 2 2 25 25 25 26 26 26 4 4 11 11 4 4 10 10 6 6 27 27 28 28 8 8 13 13 8 8 12 12 7 7 29 29 7 7 30 30 9 9 31 31 9 9 32 32 10 10 33 33 11 11 34 34 12 12 36 36 13 13 37 1 1 1 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 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 4 4 4 5 5 5 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 3 7 22 2 23 24 4 20 21 4 20 21 1 23 24 1 23 24 8 25 26 8 25 26 1 7 22 1 7 22 1 7 22 10 11 10 11 10 11 9 27 28 9 27 28 9 27 28 14 29 14 29 15 30 15 30 12 13 12 13 12 13 17 31 17 31 18 32 18 32 16 33 16 33 16 34 16 34 19 36 19 36 19 37 19 37 15 35 15 35 14 35 14 35 18 38 18 38 17 38 17 9.3671 133.2279 -106.7449 -31.7649 -153.4858 86.8977 -33.9129 -156.3054 83.4302 91.7414 -30.6511 -150.9155 40.8573 158.7016 -76.2656 -85.2943 32.5501 157.5829 159.9169 -76.7542 40.8694 -81.183 42.1459 159.7695 15.0249 -106.1888 130.8029 136.4278 15.2141 -107.7942 -102.1329 136.6534 13.6451 170.2004 -9.9935 -72.2421 107.564 50.6211 -129.5729 -177.6394 60.5501 -55.3197 57.5241 -64.2864 179.8438 -59.1806 179.0088 63.1391 178.9404 -1.3846 -0.8712 178.8039 -179.1248 2.0728 0.6817 -178.1207 -85.6958 92.1319 35.5596 -146.6127 153.9173 -28.255 177.879 -2.5755 0.0014 179.5469 -177.8799 2.5311 0.0004 -179.5886 0.4308 -179.9633 -179.2451 0.3608 -0.0545 -179.7854 178.7158 -1.0151 -0.046 179.7505 -179.5899 0.2066 0.0423 -179.6737 179.6293 -0.0867 0.2067 179.7882 -179.3985 0.183 -0.3943 -179.9754 179.336 -0.2451 0.088 179.8289 -179.7083 0.0325 -0.0862 -179.8271 179.6296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 234.18799999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,6,3,5,9,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:38ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s4;s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s3;s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.383447 0.000000 2.387691 1.497745 0.000000 1.450174 2.437554 1.553024 0.000000 1.458927 1.485235 2.350719 2.376501 0.000000 3.269459 1.499108 2.490868 3.309762 2.495694 0.000000 2.414363 3.380290 2.553172 1.510480 3.448725 3.663404 0.000000 4.270273 2.473010 3.814396 4.650295 3.126715 1.539800 5.112747 0.000000 5.478577 3.803227 4.960242 5.761266 4.502963 2.497164 5.907595 1.503747 0.000000 3.719887 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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 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 1 O 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5.781400 4.580105 2.541518 6.006378 1.521574 0.000000 3.788343 4.445899 3.292798 2.539405 4.809561 4.716635 1.419239 6.266898 6.946004 0.000000 2.808947 4.006943 3.633735 2.568763 3.969392 3.864401 1.415262 5.226888 5.727782 2.442134 0.000000 5.688768 4.691631 5.855375 6.277922 5.097498 3.354876 6.322869 2.558150 1.419212 7.358661 5.729608 0.000000 6.500387 4.701433 5.696479 6.650457 5.677595 3.411389 6.793216 2.556340 1.418889 7.523977 6.621542 2.437606 0.000000 4.927669 5.608126 4.579537 3.845862 6.005757 5.596150 2.460358 7.110313 7.543548 1.412319 2.825532 7.808803 8.030708 0.000000 4.219529 5.267372 4.830641 3.863711 5.356100 4.900147 2.454713 6.214309 6.440804 2.818394 1.413583 6.298145 7.194169 2.443382 0.000000 5.105378 5.958075 5.222913 4.368770 6.237941 5.677755 2.845090 7.089907 7.317205 2.449315 2.453572 7.330759 7.878885 1.414908 1.413905 0.000000 6.963971 6.005542 7.072780 7.474896 6.475508 4.592895 7.327962 3.860184 2.464355 8.255880 6.611284 1.413069 2.820447 8.511859 6.929296 7.897118 0.000000 7.643081 6.013355 6.941603 7.791301 6.942659 4.634528 7.738537 3.859066 2.464141 8.404006 7.399597 2.820134 1.413329 8.716431 7.754693 8.409665 2.443753 0.000000 7.849069 6.573552 7.553009 8.160860 7.288561 5.124484 7.982444 4.373270 2.852208 8.744248 7.398055 2.449951 2.450207 8.944453 7.635268 8.420204 1.414365 1.414235 0.000000 3.296502 2.146871 1.100622 2.257188 3.252649 2.627199 2.697729 4.018005 4.970189 3.003019 3.704489 5.859534 5.401343 4.131757 4.667182 4.848098 6.942216 6.559201 7.252687 0.000000 3.027975 2.124786 1.105895 2.218631 2.728580 3.405384 3.441488 4.521877 5.822202 3.907297 4.590492 6.743673 6.416081 5.266454 5.791801 6.078702 7.996756 7.721950 8.432494 1.796699 0.000000 2.114927 3.261882 2.216952 1.109147 3.022202 4.312260 2.161420 5.659299 6.827227 2.767870 3.331530 7.355309 7.676672 4.126549 4.522195 4.846726 8.572999 8.851079 9.257832 2.904430 2.333398 0.000000 2.117876 2.146169 3.279637 3.291327 1.100120 2.629088 4.272438 2.923255 4.174348 5.592689 4.315654 4.481979 5.426151 6.669933 5.641649 6.694942 5.873007 6.623633 6.816493 4.123141 3.792003 3.995442 0.000000 2.132855 2.116291 2.672688 2.839952 1.107735 3.409989 4.262409 3.982211 5.439216 5.362263 4.838221 6.044997 6.473493 6.661001 6.246460 7.041486 7.444453 7.797440 8.224578 3.738332 2.648556 3.103522 1.817773 0.000000 2.888272 2.175070 2.963870 3.192897 2.681685 1.112729 3.304186 2.192771 2.772711 4.415313 3.059840 3.110255 3.809524 5.137985 4.033149 4.981094 4.286771 4.819539 5.020450 3.080214 3.986230 4.289286 2.648953 3.759462 0.000000 3.880732 2.110990 2.626255 3.612302 3.382185 1.104729 3.823685 2.174545 2.767885 4.506978 4.080161 3.742773 3.188055 5.277902 4.919765 5.462034 4.770733 4.348116 5.025359 2.260421 3.492109 4.602077 3.694625 4.213843 1.782653 0.000000 4.074536 2.759948 4.223061 4.837609 2.942042 2.181193 5.523497 1.107411 2.167251 6.697443 5.411593 2.723301 3.403827 7.597124 6.492715 7.510688 4.110430 4.590940 4.876950 4.636308 4.832609 5.745402 2.313598 3.637172 2.545328 3.086330 0.000000 4.809627 2.697681 3.970580 5.097591 3.584322 2.162912 5.816490 1.105238 2.179464 6.722517 6.015534 3.437358 2.707958 7.654450 7.043258 7.800481 4.619958 4.105023 4.890271 4.110196 4.415933 5.956760 3.462396 4.102441 3.088295 2.498965 1.778714 0.000000 4.165777 4.590414 3.218224 2.735390 5.035781 5.098414 2.184052 6.633842 7.441885 1.098257 3.439139 8.017644 7.939184 2.174780 3.916568 3.441176 8.973121 8.903000 9.384941 2.904034 3.539333 2.644327 5.955663 5.398508 5.016625 4.820497 7.097929 6.926062 0.000000 2.394414 3.789587 3.798357 2.760454 3.478595 3.597883 2.162752 4.766173 5.287801 3.426902 1.094434 5.141916 6.355671 3.919655 2.189822 3.451253 6.097074 7.153011 7.042723 4.087202 4.761757 3.596286 3.584250 4.409577 2.670203 4.086016 4.757778 5.647574 4.333842 0.000000 5.157265 4.568153 5.767595 5.960097 4.657986 3.409791 6.052823 2.760363 2.178640 7.222519 5.355961 1.097612 3.433436 7.718532 6.008292 7.179972 2.176773 3.917720 3.442172 5.945442 6.660826 7.005537 3.895120 5.609235 2.957852 4.057351 2.532766 3.765735 7.930404 4.603283 0.000000 6.648213 4.584584 5.475370 6.639396 5.728318 3.506745 6.899649 2.756060 2.177354 7.518418 6.949060 3.432790 1.097420 8.112703 7.590387 8.147495 3.917848 2.177822 3.442796 5.113091 6.055643 7.593376 5.640866 6.403120 4.166037 3.099188 3.719302 2.488126 7.787186 6.784420 4.341031 0.000000 5.908135 6.458202 5.316084 4.715380 6.943929 6.479527 3.450708 7.993270 8.402542 2.176651 3.921569 8.732479 8.767455 1.096065 3.438652 2.181055 9.380110 9.412797 9.706088 4.760189 5.880426 4.855496 7.667996 7.533322 6.109339 6.043650 8.547374 8.461614 2.499432 5.015608 8.712339 8.773492 0.000000 4.837101 5.927692 5.699320 4.742590 5.925233 5.385926 3.444459 6.532914 6.572131 3.914500 2.175888 6.194017 7.364530 3.437902 1.096143 2.178656 6.673357 7.774573 7.457520 5.572845 6.703350 5.447511 6.024884 6.874343 4.394812 5.481566 6.738096 7.459745 5.012644 2.522238 5.844764 7.900056 4.346559 0.000000 6.169591 6.991257 6.281186 5.464570 7.297284 6.602235 3.940922 7.958487 8.036102 3.443189 3.447152 7.959150 8.516100 2.182446 2.182630 1.095832 8.367085 8.899825 8.830219 5.837352 7.137387 5.921111 7.705047 8.123927 5.871629 6.325343 8.408174 8.692924 4.346185 4.360118 7.848791 8.827672 2.515314 2.513627 0.000000 7.427758 6.763963 7.817901 8.041264 7.067075 5.389036 7.804670 4.734707 3.453974 8.771553 6.923794 2.177855 3.916504 8.936074 7.131625 8.172392 1.096072 3.438388 2.179662 7.737312 8.778347 9.133025 6.379112 8.056225 4.914541 5.651535 4.817785 5.572379 9.570904 6.339965 2.503516 5.013900 9.829832 6.712986 8.564732 0.000000 8.533497 6.776574 7.606387 8.559314 7.816321 5.452403 8.480972 4.733084 3.453696 9.019115 8.221595 3.916201 2.177982 9.281154 8.510631 9.037190 3.438413 1.096087 2.179548 7.118810 8.329675 9.593731 7.574781 8.629807 5.725939 5.009097 5.535853 4.802046 9.454541 8.067746 5.013781 2.505001 9.886286 8.565959 9.472856 4.346269 0.000000 8.857162 7.643588 8.577408 9.148519 8.355140 6.180941 8.871135 5.469076 3.948040 9.574280 8.216511 3.443987 3.444246 9.656562 8.313880 9.052070 2.182259 2.182165 1.095836 8.226076 9.473446 10.250890 7.870950 9.305828 6.022819 6.029355 5.953262 5.966705 10.247150 7.890795 4.347852 4.348720 10.375683 8.046747 9.353879 2.513833 2.513731 0.000000 0.5454946 0.1960389 0.1643594 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10275 LenP2D= 32944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.07D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.807671192931 -787.910544962132 -0.102873769200 -788.071710653936 -0.161165691804 -788.073404546560 -0.001693892625 -788.080674097433 -0.007269550872 -788.080822435051 -0.000148337618 -788.080848244365 -0.000025809314 -788.080850593893 -0.000002349528 -788.080833773624 0.000016820269 -788.080834350429 -0.000000576805 -788.080834290619 0.000000059810 -788.080834405045 -0.000000114427 -788.080834408825 -0.000000003780 -788.080834409072 -0.000000000246 -788.080834409166 -0.000000000094 -788.080834409 15 7.846838574983e+02 -4.511739007826e+03 1.599553699555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39118901e-01 -1.68677630e-01 -5.19545745e-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 8 7 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 0.007799955 0.012589715 0.010206169 0.001598440 0.014642946 -0.007423886 -0.002809045 -0.021935194 0.004921674 0.009803508 -0.000143110 0.002211608 -0.003852697 -0.013551852 0.002896866 -0.001007738 -0.006596959 0.002817616 0.002622594 -0.006635809 0.004283943 -0.002943203 -0.005055779 0.004124614 0.001562252 -0.004700897 0.009870337 0.001243631 -0.002635786 -0.001375789 -0.005215151 0.003761164 0.007264844 0.001826262 0.002358639 0.001194295 0.000191267 -0.003538599 -0.001431021 0.004989333 -0.002912891 -0.008934846 -0.002427381 0.008516612 0.001146205 0.002942738 0.008004788 -0.006899558 0.000205752 0.011210095 0.000812215 -0.005648014 -0.004942403 -0.008288081 -0.005838549 0.005465558 -0.005809044 -0.002523197 0.002300575 0.003540186 0.002939168 0.002236030 0.000089489 -0.000812718 -0.002330391 -0.008711479 -0.007722065 -0.004489357 -0.001723056 -0.005034765 0.000582877 0.001272049 0.000007326 0.001289881 0.000747576 -0.000156926 0.000265552 0.005466337 0.002240197 0.001951977 -0.001374948 0.004023682 0.001632870 -0.003484813 0.001744765 -0.006446079 -0.000765926 0.000513963 -0.000794418 0.001395232 0.003214865 0.001995878 0.004935960 0.000250527 -0.005882586 0.000438902 0.002707828 -0.001037240 -0.004328189 -0.001104153 0.004847590 0.000825764 0.001642632 0.003795111 -0.003494188 -0.000415615 0.005117405 0.000361433 -0.003093879 -0.002036855 -0.003540530 -0.003465590 0.003100941 -0.003237962 0.021935194 0.005210987 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -788.091828899637 -788.091877110572 -0.000048210934 -788.091885810482 -0.000008699910 -788.091885531572 0.000000278910 -788.091886216130 -0.000000684558 -788.091886304073 -0.000000087943 -788.091886316780 -0.000000012707 -788.091886317044 -0.000000000264 -788.091886317134 -0.000000000090 -788.091886317157 -0.000000000023 -788.091886317 10 7.839623920513e+02 -4.478765955781e+03 1.583520793646e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956365. IVT= 177314 IEndB= 177314 NGot= 939524096 MDV= 598572112 LenX= 598572112 LenY= 598519687 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= 26106 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758368 -14.004882 -9.964468 -9.953156 -9.931662 -9.924879 -9.913962 -9.911383 -9.905157 -9.905114 -9.904667 -9.904019 -9.903643 -9.902997 -9.902912 -9.902303 -9.901997 -9.899384 -9.896885 -0.942702 -0.833964 -0.775959 -0.773550 -0.712956 -0.704299 -0.671907 -0.670038 -0.660638 -0.648755 -0.593286 -0.569950 -0.545218 -0.544120 -0.531627 -0.519927 -0.511919 -0.465724 -0.459037 -0.444342 -0.439613 -0.421528 -0.413671 -0.406655 -0.402574 -0.393033 -0.380992 -0.374839 -0.371817 -0.368439 -0.366486 -0.357951 -0.348875 -0.339532 -0.331525 -0.317037 -0.311780 -0.307419 -0.300029 -0.296239 -0.294087 -0.291287 -0.276300 -0.224369 -0.222652 -0.221885 -0.217198 -0.205221 -0.184018 -0.037545 -0.036332 -0.035012 -0.032581 0.050432 0.065987 0.082877 0.091522 0.092361 0.092912 0.102381 0.106567 0.110449 0.119778 0.121918 0.130975 0.134261 0.137431 0.138637 0.141989 0.147825 0.156678 0.158630 0.161346 0.165805 0.171550 0.178657 0.184809 0.189541 0.193487 0.207193 0.213819 0.218713 0.227910 0.229051 0.237715 0.248290 0.250418 0.265700 0.267828 0.276229 0.276510 0.284202 0.289030 0.296729 0.299393 0.311933 0.320118 0.324466 0.332295 0.333789 0.340073 0.345478 0.352634 0.358772 0.359309 0.362786 0.365583 0.369552 0.373238 0.376933 0.384858 0.390721 0.395726 0.404906 0.409281 0.410710 0.413648 0.422352 0.423943 0.432369 0.433046 0.446610 0.454342 0.460000 0.466612 0.483204 0.492433 0.499268 0.511885 0.514798 0.528444 0.542367 0.546829 0.570156 0.592079 0.613562 0.620068 0.624416 0.632649 0.636272 0.655557 0.669357 0.673656 0.687396 0.715838 0.733382 0.741287 0.759817 0.785504 0.817534 0.829011 0.853483 0.890123 0.911226 0.913766 0.915988 0.925251 0.927967 0.954159 0.957337 0.962575 0.979222 0.990583 1.012401 1.017950 1.035777 1.046120 1.049672 1.069606 1.087910 1.110220 1.118336 1.135237 1.150218 1.163327 1.173864 1.188407 1.223524 1.229971 1.250325 1.277928 1.305479 1.332462 1.344908 1.352158 1.423055 1.491549 1.512394 1.558480 1.813994 22.311900 22.328579 22.499342 22.526949 22.541971 22.555144 22.558738 22.580934 22.599833 22.633849 22.656458 22.667706 22.676881 22.684250 22.686793 22.778127 22.782915 31.531987 41.562565 29.117677 22.048143 15.958245 15.958883 15.957090 15.958144 15.955831 15.954730 15.956277 15.955655 15.956002 15.956347 15.955054 15.954801 15.955266 15.955932 15.956263 15.956154 15.954614 2.196738 2.072346 1.483148 1.504530 1.497752 1.557971 1.602944 1.605029 1.585609 1.641926 1.544957 1.585858 1.458223 1.428817 1.530252 1.429881 1.457094 1.059119 0.996822 1.144957 1.144482 1.215187 1.389853 1.352521 1.317955 1.312370 1.432441 1.306985 1.219958 1.199608 1.257547 1.383112 1.336935 1.203484 1.269579 1.082814 1.136979 1.211799 1.424210 1.426817 1.462274 1.309510 2.015155 1.140409 1.134632 1.348950 1.209653 2.147706 1.783190 1.381584 1.371960 1.423989 1.413970 1.729253 1.659686 1.164231 1.271971 1.472464 1.596454 1.328872 1.216938 1.451628 1.292505 1.477813 1.133579 1.152490 1.209200 1.309726 1.265191 1.281847 1.439911 1.311152 1.367893 1.271586 1.306967 1.421416 1.426090 1.579864 1.293761 1.251927 1.458246 1.043573 1.207053 1.306514 1.297016 1.272678 1.498341 1.233571 1.216012 1.329490 1.391485 1.326956 1.441558 1.417738 1.619816 1.421821 1.629857 1.539731 2.012695 1.736709 1.578256 1.724933 1.833592 1.813097 2.050746 1.895036 1.708938 1.876955 1.648414 1.730563 1.759159 1.776308 1.647550 1.677118 1.828646 1.742341 1.938274 1.819915 1.947234 1.744697 2.129467 2.219261 2.220242 2.153032 1.777115 1.938937 1.794634 1.964341 1.688036 1.884611 1.996665 2.034124 1.908429 2.019079 2.283791 2.130159 2.534548 2.543428 2.986272 2.309016 2.026967 2.068702 2.006987 2.282766 2.304233 2.670878 2.443157 2.461399 2.391458 2.467537 2.612628 2.671720 2.877406 2.878352 2.917284 2.912166 2.915298 2.959454 2.934489 2.864283 2.856948 2.885403 2.906436 3.036150 2.958572 3.045346 2.998371 3.061648 2.909663 2.823844 2.766195 2.594784 2.726052 2.601735 2.599457 2.728026 2.656392 2.650122 2.697434 2.731495 2.926514 2.777248 2.721009 2.792656 2.825769 2.896671 3.065137 2.996787 3.900536 5.124468 57.408744 57.408127 57.395415 57.412796 57.406912 57.406254 57.406343 57.400628 57.405220 57.395328 57.397554 57.387954 57.394118 57.385795 57.394956 57.381880 57.382136 80.072858 105.843525 7.839623920513D+02 PT4790.200S 2017-11-22T22:37:38.000+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 O N 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 -0.275659 -0.086424 -0.471056 -0.193555 -0.308763 -0.380976 0.411323 -0.575365 0.512223 -0.416565 -0.385243 -0.419393 -0.424687 -0.227201 -0.232197 -0.244633 -0.231406 -0.229828 -0.248059 0.241150 0.236300 0.242633 0.217929 0.225055 0.235189 0.231138 0.207084 0.227374 0.236775 0.272350 0.237922 0.241532 0.228170 0.229698 0.231042 0.227162 0.227411 0.231547 0.00000 -9.92488 -9.91396 -9.91138 -9.90516 -9.90511 -9.90467 -9.90402 -9.90364 -9.90300 -9.90291 -9.90230 -9.90200 -9.89938 -9.89689 -0.94270 -0.83396 -0.77596 -0.77355 -0.71296 -0.70430 -0.67191 -0.67004 -0.66064 -0.64876 -0.59329 -0.56995 -0.54522 -0.54412 -0.53163 -0.51993 -0.51192 -0.46572 -0.45904 -0.44434 -0.43961 -0.42153 -0.41367 -0.40665 -0.40257 -0.39303 -0.38099 -0.37484 -0.37182 -0.36844 -0.36649 -0.35795 -0.34887 -0.33953 -0.33153 -0.31704 -0.31178 -0.30742 -0.30003 -0.29624 -0.29409 -0.29129 -0.27630 -0.22437 -0.22265 -0.22188 -0.21720 -0.20522 -0.18402 -0.03754 -0.03633 -0.03501 -0.03258 0.05043 0.06599 0.08288 0.09152 0.09236 0.09291 0.10238 0.10657 0.11045 0.11978 0.12192 0.13097 0.13426 0.13743 0.13864 0.14199 0.14782 0.15668 0.15863 0.16135 0.16581 0.17155 0.17866 0.18481 0.18954 0.19349 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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 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 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13247 0.85926 0.94925 0.92862 1.05914 1.19020 1.13624 0.26943 0.40572 0.35503 1.15942 0.83081 0.83817 0.72910 0.99169 1.11185 0.90636 0.17772 0.29283 0.02733 1.17437 0.81411 0.73597 0.64672 0.78181 0.91053 0.93087 0.07786 0.17240 0.23512 1.17446 0.81397 0.73893 0.61764 0.89531 0.86373 0.78580 0.12762 0.09451 0.07049 1.17450 0.81406 0.75708 0.61416 0.78917 0.89821 0.86735 0.12394 0.19268 0.09171 1.17437 0.81414 0.73492 0.63828 0.84360 0.88741 0.88787 0.04372 0.18043 0.15688 1.17441 0.81394 0.75808 0.40663 0.81572 0.90742 0.85944 0.06443 -0.17080 -0.05157 1.17426 0.81411 0.72197 0.69184 0.85887 0.91800 0.90034 0.08851 0.20545 0.19671 1.17442 0.81399 0.75643 0.39571 0.81249 0.90379 0.85637 0.07293 -0.21116 -0.07722 1.17438 0.81408 0.74930 0.54993 0.81976 0.92382 0.87251 0.19086 0.21249 0.09654 1.17439 0.81403 0.75222 0.56060 0.81619 0.90223 0.89428 0.23645 0.06540 0.17308 1.17440 0.81405 0.75166 0.55322 0.82230 0.90883 0.87938 0.22128 0.05663 0.22493 1.17440 0.81405 0.75214 0.55159 0.81883 0.92820 0.86286 0.17536 0.21801 0.11785 1.17442 0.81415 0.75569 0.51751 0.81500 0.90695 0.88032 0.21657 -0.01613 0.16087 1.17442 0.81413 0.75536 0.52250 0.80536 0.92991 0.86691 0.16083 0.15920 0.03682 1.17442 0.81418 0.75500 0.53191 0.81050 0.91276 0.87972 0.17229 0.05676 0.13517 1.17442 0.81415 0.75584 0.51947 0.81034 0.93062 0.86133 0.14437 0.15537 0.06163 1.17442 0.81415 0.75581 0.51952 0.81705 0.90950 0.87559 0.19309 -0.01237 0.17940 1.17442 0.81418 0.75483 0.53320 0.82159 0.91332 0.86780 0.19978 0.04613 0.11736 0.51447 0.24331 0.51611 0.24651 0.51602 0.25992 0.51804 0.25773 0.51676 0.26225 0.51387 0.25231 0.51624 0.25706 0.51385 0.28196 0.51131 0.26313 0.51631 0.25720 0.51139 0.22324 0.51630 0.25259 0.51624 0.25105 0.51636 0.25990 0.51630 0.25901 0.51605 0.25694 0.51627 0.25994 0.51627 0.25999 0.51597 0.25663 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 O N 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 -0.285373 -0.065280 -0.479778 -0.182462 -0.322842 -0.361603 0.422296 -0.570072 0.502249 -0.403659 -0.388865 -0.406681 -0.413296 -0.225361 -0.225444 -0.242701 -0.227541 -0.226163 -0.242616 0.242221 0.237382 0.224056 0.224238 0.220989 0.233814 0.226699 0.204187 0.225564 0.226497 0.265367 0.231111 0.232703 0.223744 0.224692 0.227004 0.223792 0.223738 0.227395 0.00000 -1.67936657e-01 -3.59479025e-01 -4.49630437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4269 -0.9137 -1.1428 1.5242 -115.8144 -103.0914 -110.3585 -6.8284 -3.4817 -0.5167 -6.0596 6.6634 -0.6038 -6.8284 -3.4817 -0.5167 26.0981 -2.5558 5.2621 10.3799 -18.8032 -54.9950 -5.6848 -10.9143 -0.8051 -9.9798 -6688.9802 -1350.7395 -1346.9708 114.6109 -11.0306 178.3847 322.4934 -128.5038 313.1845 -1186.2129 -1178.2899 -439.9680 61.5694 -15.6801 82.5204 0 -788.0918863 4.967E-9 3.163E-6 -4.505175,4.954067,-0.448892,-5.0767591,-2.5885436,-0.384149 C01 [X(C17H19N1O1)] -0.1679367 -0.359479 -0.4496304 @ -0.000001651 -0.000001566 -0.000001934 -0.000004570 0.000003826 0.000007195 -0.000003159 -0.000001788 -0.000001885 -0.000000380 0.000013112 0.000001797 0.000004662 -0.000000132 -0.000008304 0.000005026 0.000003557 -0.000004673 0.000003543 -0.000004219 0.000003496 0.000003658 -0.000006993 0.000010188 -0.000001001 0.000006109 -0.000003535 0.000000255 0.000000592 0.000002736 -0.000002151 0.000003456 -0.000004448 -0.000002740 -0.000002449 -0.000001376 0.000002475 -0.000000481 -0.000002356 -0.000000500 0.000002134 0.000000926 -0.000002640 -0.000000014 0.000003097 0.000000884 -0.000002758 -0.000000610 -0.000001093 -0.000002596 -0.000003206 0.000001093 -0.000003056 -0.000000842 0.000000554 -0.000002843 -0.000001767 -0.000001231 0.000000956 0.000003184 0.000003260 0.000003481 0.000006356 0.000000575 -0.000001256 0.000000813 0.000000161 -0.000000017 0.000000887 0.000000921 0.000002318 0.000003308 -0.000001464 0.000001416 -0.000000451 -0.000002177 -0.000005516 0.000003417 -0.000002187 0.000005303 -0.000004631 -0.000000182 -0.000000291 -0.000000293 0.000001691 0.000001683 0.000003322 -0.000000161 0.000001180 0.000000258 -0.000001281 -0.000000128 -0.000002065 0.000000127 -0.000002538 0.000000296 0.000000578 -0.000000133 0.000001534 -0.000000385 0.000000115 -0.000001945 -0.000000537 -0.000001052 -0.000000982 -0.000000978 -0.000001838 -0.000003588 0.000000869 -0.000004101 -0.000000818 0.000000134 -0.000003472 -0.000003102 234.18799999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,6,3,5,9,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:38ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s4;s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s3;s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000216182 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C17H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,6,3,5,9,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:38ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s4;s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s3;s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9483.inp" -scrdir="/scratch/" chk=000216182-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 000216182 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 16 14 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 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 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 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000122 0.000043 0.030226 0.011676 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.406550e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1323.1908811893 228 532 228 68 68 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 234.18799999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,6,3,5,9,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:38ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s4;s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s3;s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.379131 0.000000 2.425358 1.488284 0.000000 1.481721 2.450519 1.591292 0.000000 1.510919 1.457711 2.293894 2.384688 0.000000 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2.845092 7.089908 7.317206 2.449314 2.453573 7.330759 7.878886 1.414907 1.413905 0.000000 6.963971 6.005542 7.072781 7.474896 6.475508 4.592895 7.327961 3.860185 2.464356 8.255879 6.611283 1.413069 2.820448 8.511859 6.929296 7.897118 0.000000 7.643082 6.013355 6.941603 7.791301 6.942660 4.634527 7.738537 3.859066 2.464141 8.404006 7.399596 2.820135 1.413328 8.716431 7.754693 8.409665 2.443754 0.000000 7.849069 6.573551 7.553009 8.160859 7.288561 5.124483 7.982444 4.373270 2.852208 8.744247 7.398054 2.449950 2.450206 8.944452 7.635267 8.420204 1.414365 1.414235 0.000000 3.296503 2.146872 1.100623 2.257188 3.252649 2.627199 2.697728 4.018005 4.970189 3.003019 3.704489 5.859534 5.401344 4.131756 4.667182 4.848098 6.942216 6.559201 7.252686 0.000000 3.027975 2.124786 1.105895 2.218631 2.728579 3.405384 3.441487 4.521876 5.822202 3.907297 4.590492 6.743673 6.416081 5.266454 5.791800 6.078701 7.996756 7.721950 8.432493 1.796699 0.000000 2.114927 3.261882 2.216952 1.109147 3.022202 4.312261 2.161419 5.659299 6.827227 2.767870 3.331530 7.355309 7.676672 4.126549 4.522195 4.846725 8.572999 8.851079 9.257831 2.904430 2.333398 0.000000 2.117876 2.146169 3.279637 3.291327 1.100120 2.629089 4.272437 2.923255 4.174348 5.592688 4.315654 4.481979 5.426151 6.669932 5.641648 6.694942 5.873007 6.623633 6.816493 4.123142 3.792003 3.995442 0.000000 2.132856 2.116292 2.672689 2.839953 1.107735 3.409990 4.262409 3.982211 5.439216 5.362263 4.838222 6.044997 6.473494 6.661002 6.246461 7.041487 7.444454 7.797441 8.224578 3.738332 2.648556 3.103522 1.817773 0.000000 2.888273 2.175070 2.963870 3.192897 2.681685 1.112729 3.304186 2.192771 2.772711 4.415313 3.059840 3.110255 3.809525 5.137985 4.033149 4.981095 4.286771 4.819539 5.020449 3.080214 3.986230 4.289286 2.648953 3.759463 0.000000 3.880733 2.110990 2.626256 3.612303 3.382185 1.104729 3.823685 2.174544 2.767885 4.506978 4.080162 3.742774 3.188055 5.277903 4.919765 5.462035 4.770734 4.348116 5.025359 2.260422 3.492108 4.602077 3.694625 4.213844 1.782653 0.000000 4.074536 2.759947 4.223061 4.837609 2.942042 2.181193 5.523496 1.107411 2.167251 6.697442 5.411592 2.723300 3.403828 7.597123 6.492714 7.510688 4.110430 4.590940 4.876949 4.636308 4.832608 5.745402 2.313598 3.637172 2.545327 3.086329 0.000000 4.809627 2.697681 3.970580 5.097592 3.584322 2.162912 5.816490 1.105238 2.179463 6.722516 6.015534 3.437358 2.707959 7.654450 7.043258 7.800482 4.619958 4.105023 4.890270 4.110197 4.415933 5.956760 3.462395 4.102441 3.088295 2.498964 1.778713 0.000000 4.165777 4.590414 3.218224 2.735389 5.035781 5.098414 2.184052 6.633841 7.441885 1.098258 3.439139 8.017644 7.939185 2.174781 3.916567 3.441176 8.973121 8.903001 9.384941 2.904033 3.539333 2.644326 5.955663 5.398508 5.016625 4.820497 7.097929 6.926062 0.000000 2.394414 3.789586 3.798357 2.760453 3.478595 3.597884 2.162751 4.766172 5.287801 3.426901 1.094434 5.141916 6.355672 3.919655 2.189822 3.451254 6.097074 7.153012 7.042723 4.087202 4.761756 3.596286 3.584250 4.409577 2.670203 4.086016 4.757778 5.647574 4.333842 0.000000 5.157265 4.568152 5.767596 5.960097 4.657986 3.409791 6.052822 2.760364 2.178641 7.222518 5.355961 1.097612 3.433437 7.718531 6.008292 7.179973 2.176774 3.917721 3.442172 5.945442 6.660825 7.005537 3.895120 5.609236 2.957852 4.057352 2.532766 3.765735 7.930404 4.603283 0.000000 6.648213 4.584584 5.475370 6.639396 5.728318 3.506744 6.899648 2.756059 2.177354 7.518417 6.949060 3.432790 1.097420 8.112703 7.590387 8.147495 3.917849 2.177822 3.442796 5.113091 6.055643 7.593376 5.640865 6.403119 4.166037 3.099188 3.719302 2.488126 7.787186 6.784420 4.341032 0.000000 5.908136 6.458202 5.316084 4.715380 6.943929 6.479527 3.450709 7.993270 8.402542 2.176652 3.921569 8.732478 8.767456 1.096065 3.438652 2.181055 9.380110 9.412797 9.706088 4.760189 5.880426 4.855496 7.667996 7.533323 6.109339 6.043650 8.547374 8.461614 2.499432 5.015608 8.712339 8.773492 0.000000 4.837101 5.927691 5.699320 4.742590 5.925233 5.385926 3.444459 6.532913 6.572130 3.914499 2.175887 6.194016 7.364530 3.437901 1.096143 2.178657 6.673357 7.774573 7.457519 5.572845 6.703349 5.447510 6.024883 6.874343 4.394812 5.481566 6.738095 7.459744 5.012644 2.522238 5.844764 7.900056 4.346559 0.000000 6.169591 6.991257 6.281186 5.464570 7.297283 6.602235 3.940922 7.958487 8.036102 3.443189 3.447151 7.959150 8.516100 2.182446 2.182630 1.095831 8.367085 8.899825 8.830218 5.837351 7.137387 5.921110 7.705046 8.123927 5.871629 6.325344 8.408173 8.692924 4.346184 4.360119 7.848791 8.827672 2.515314 2.513627 0.000000 7.427758 6.763962 7.817901 8.041264 7.067075 5.389036 7.804670 4.734707 3.453974 8.771553 6.923793 2.177854 3.916504 8.936073 7.131625 8.172392 1.096072 3.438388 2.179662 7.737312 8.778346 9.133025 6.379112 8.056226 4.914541 5.651535 4.817785 5.572379 9.570904 6.339965 2.503515 5.013900 9.829832 6.712986 8.564732 0.000000 8.533498 6.776574 7.606388 8.559315 7.816321 5.452403 8.480972 4.733084 3.453696 9.019115 8.221595 3.916202 2.177981 9.281154 8.510631 9.037191 3.438414 1.096086 2.179547 7.118810 8.329675 9.593731 7.574782 8.629808 5.725939 5.009098 5.535854 4.802046 9.454542 8.067747 5.013781 2.505002 9.886287 8.565959 9.472856 4.346269 0.000000 8.857163 7.643588 8.577408 9.148520 8.355140 6.180941 8.871135 5.469076 3.948041 9.574279 8.216511 3.443988 3.444245 9.656562 8.313880 9.052071 2.182260 2.182165 1.095836 8.226076 9.473446 10.250890 7.870950 9.305828 6.022819 6.029356 5.953262 5.966705 10.247150 7.890796 4.347852 4.348720 10.375684 8.046747 9.353880 2.513834 2.513731 0.000000 C17H19NO 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 0 234.18799999999987 AuxInfo=1/0/N:19,16,17,18,14,15,12,13,10,11,8,6,3,5,9,7,4,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3/rA:38ONCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s1s2;s2;s4;s6;s8;s7;s7;s9;s9;s10;s11;s14s15;s12;s13;s17s18;s3;s3;s4;s5;s5;s6;s6;s8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5454946 0.1960389 0.1643594 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59109 LenC2= 10275 LenP2D= 32944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.07D-03 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 225 225 225 225 225 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -787.836531784484 -787.930904522312 -0.094372737828 -788.078912418936 -0.148007896624 -788.082295768543 -0.003383349606 -788.091723253965 -0.009427485422 -788.091909692500 -0.000186438535 -788.091932418031 -0.000022725531 -788.091935215753 -0.000002797722 -788.091947085161 -0.000011869408 -788.091947403916 -0.000000318755 -788.091947406965 -0.000000003049 -788.091947496771 -0.000000089806 -788.091947504158 -0.000000007387 -788.091947504335 -0.000000000177 -788.091947504322 0.000000000013 -788.091947504366 -0.000000000044 -788.091947504 16 7.839619470675e+02 -4.478765221878e+03 1.583520446117e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956745. IVT= 177694 IEndB= 177694 NGot= 939524096 MDV= 598571732 LenX= 598571732 LenY= 598519307 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= 26106 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346790259. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.17D+02 7.46D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 6.28D+01 1.30D+00. 114 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 3.15D-01 5.19D-02. 114 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 5.67D-05 6.85D-04. 66 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 1.92D-08 1.20D-05. 3 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 1.62D-12 7.42D-08. 3 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 7.70D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 528 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.227 13.275 195.094 -13.002 -7.982 164.239 272.446 37.245 357.517 -32.376 -24.660 344.209 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3006.400S 2017-11-22T22:50:24.000+01:00 -18.75838 -14.00488 -9.96447 -9.95316 -9.93167 -9.92488 -9.91397 -9.91139 -9.90516 -9.90512 -9.90468 -9.90402 -9.90365 -9.90300 -9.90292 -9.90231 -9.90200 -9.89939 -9.89689 -0.94271 -0.83396 -0.77596 -0.77356 -0.71296 -0.70430 -0.67191 -0.67003 -0.66064 -0.64876 -0.59329 -0.56995 -0.54522 -0.54412 -0.53163 -0.51993 -0.51192 -0.46574 -0.45904 -0.44435 -0.43961 -0.42153 -0.41367 -0.40666 -0.40258 -0.39304 -0.38100 -0.37484 -0.37182 -0.36843 -0.36649 -0.35795 -0.34888 -0.33953 -0.33153 -0.31705 -0.31178 -0.30742 -0.30003 -0.29624 -0.29409 -0.29129 -0.27631 -0.22438 -0.22265 -0.22188 -0.21720 -0.20523 -0.18402 -0.03754 -0.03633 -0.03502 -0.03258 0.05043 0.06600 0.08288 0.09151 0.09236 0.09292 0.10236 0.10656 0.11044 0.11977 0.12191 0.13096 0.13425 0.13743 0.13864 0.14198 0.14782 0.15668 0.15863 0.16134 0.16581 0.17154 0.17865 0.18481 0.18953 0.19348 0.20718 0.21381 0.21869 0.22790 0.22903 0.23771 0.24827 0.25042 0.26568 0.26782 0.27621 0.27651 0.28421 0.28902 0.29668 0.29938 0.31194 0.32011 0.32445 0.33229 0.33377 0.34008 0.34547 0.35264 0.35877 0.35930 0.36277 0.36556 0.36955 0.37324 0.37692 0.38485 0.39070 0.39571 0.40494 0.40921 0.41067 0.41356 0.42235 0.42388 0.43237 0.43305 0.44662 0.45434 0.45998 0.46662 0.48321 0.49241 0.49927 0.51184 0.51478 0.52845 0.54233 0.54679 0.57014 0.59208 0.61358 0.62006 0.62441 0.63264 0.63630 0.65553 0.66935 0.67366 0.68736 0.71584 0.73336 0.74126 0.75982 0.78548 0.81752 0.82901 0.85345 0.89011 0.91122 0.91376 0.91598 0.92524 0.92796 0.95415 0.95734 0.96257 0.97922 0.99058 1.01238 1.01797 1.03576 1.04611 1.04965 1.06961 1.08791 1.11020 1.11832 1.13523 1.15021 1.16332 1.17386 1.18840 1.22350 1.22997 1.25033 1.27792 1.30547 1.33247 1.34491 1.35215 1.42307 1.49156 1.51238 1.55849 1.81399 22.31189 22.32857 22.49934 22.52694 22.54197 22.55514 22.55873 22.58093 22.59983 22.63384 22.65646 22.66770 22.67687 22.68425 22.68679 22.77812 22.78291 31.53199 41.56255 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 O N 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 -0.285369 -0.065180 -0.480163 -0.182504 -0.322708 -0.361716 0.422283 -0.570109 0.502248 -0.403579 -0.388941 -0.406567 -0.413403 -0.225346 -0.225404 -0.242734 -0.227507 -0.226096 -0.242683 0.242332 0.237439 0.224048 0.224217 0.220995 0.233865 0.226750 0.204238 0.225561 0.226465 0.265418 0.231092 0.232703 0.223737 0.224696 0.227024 0.223781 0.223689 0.227427 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 O N C C C C C C C C C C C C C C C C C -0.285369 -0.065180 -0.000392 0.041543 0.122504 0.098900 0.422283 -0.140310 0.502248 -0.177114 -0.123523 -0.175475 -0.180700 -0.001609 -0.000708 -0.015710 -0.003725 -0.002408 -0.015256 0.00000 1.52080962e-01 4.52766563e-02 5.78348274e-01 1.83227301e+02 1.32749303e+01 1.95093755e+02 -1.30020302e+01 -7.98168277e+00 1.64239428e+02 -6.5562 -2.8487 -0.0007 -0.0006 -0.0003 9.6325 15.6463 20.2938 29.9851 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1103 20.2355 29.7051 44.0135 58.8979 79.9211 123.0210 146.8579 202.2229 220.4005 252.4472 294.3938 329.8878 358.6079 394.7904 403.0418 404.3714 409.1164 493.7635 508.9993 567.5974 580.2262 615.4801 617.7618 678.7610 700.0561 705.3510 711.2923 736.8662 752.7543 769.1325 782.7365 793.1358 814.5842 853.5055 858.0271 871.3894 914.3190 919.5661 924.3106 949.4437 975.4340 980.4882 986.0933 989.0909 990.0891 993.4909 1001.4574 1005.0351 1013.1523 1026.2733 1026.9469 1047.1687 1077.9573 1081.2396 1094.3901 1118.4417 1153.8694 1170.2645 1171.7705 1181.4122 1186.6370 1213.0245 1215.3859 1216.9682 1228.1291 1282.7672 1286.8903 1298.2943 1301.9930 1311.5588 1325.9208 1329.3606 1335.8418 1364.7669 1382.1602 1384.8441 1436.2211 1440.0770 1463.5357 1465.3077 1480.7170 1482.4417 1484.0093 1484.1447 1592.3183 1592.8849 1613.8733 1614.5801 2936.8978 2968.7105 2985.6936 2990.6668 3006.2383 3040.5827 3063.5067 3101.4751 3106.8524 3108.8710 3113.3024 3114.5512 3124.4332 3130.7559 3137.3665 3142.8043 3154.6864 3161.5750 3166.0208 5.3644 3.7342 3.9946 3.8108 4.7722 3.3582 3.1801 3.2106 4.6341 4.7237 3.5220 3.3961 2.4739 4.2483 2.5611 2.7531 2.9027 2.2759 3.5511 3.0800 4.9921 4.1250 6.4362 6.3620 6.2352 4.0853 1.8499 1.8823 3.0637 1.9679 2.2499 3.3006 1.3420 4.0468 1.2470 1.2540 3.5266 2.3872 1.6387 1.7516 4.5757 1.3884 1.4060 1.9724 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