Gaussian 09 GINC-KIMIK2063 CBGUSER 000202112 EM64L-G09RevD.01 8-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 250.18739999999985 0 1 AuxInfo=1/0/N:11,20,19,18,16,17,14,12,13,9,15,5,7,6,4,10,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3/rA:41OONCCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s6;s2s8;s3;s7;s7;s9;s10s14;s12;s13;s16s17;s1;s2;s4;s5;s5;s3;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13822.inp" -scrdir="/scratch/" chk=000202112.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000202112 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 20 8 19 10 20 4 11 24 5 6 21 7 22 23 8 9 12 13 10 14 25 15 26 27 28 16 29 17 30 15 31 32 18 33 18 34 35 36 37 38 39 40 41 1.393 1.4566 1.3893 1.4539 1.5034 1.4897 1.027 1.5499 1.5175 1.1272 1.5028 1.1089 1.1108 1.4067 1.4022 1.4041 1.4036 1.412 1.3972 1.0919 1.4001 1.1002 1.1015 1.1042 1.3968 1.0898 1.3977 1.0877 1.397 1.0893 1.0882 1.399 1.0891 1.3982 1.0886 1.0875 1.0938 1.0953 1.0958 1.0931 1.0948 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 10 4 4 11 3 3 3 5 5 6 4 4 4 7 7 22 4 4 8 5 5 12 1 1 6 6 6 14 2 2 8 3 3 3 26 26 27 7 7 16 7 7 17 9 9 15 10 10 14 12 12 18 13 13 18 16 16 17 1 1 1 36 36 37 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 19 20 11 24 24 5 6 21 6 21 21 7 22 23 22 23 23 8 9 9 12 13 13 6 10 10 14 25 25 8 15 15 26 27 28 27 28 28 16 29 29 17 30 30 15 31 31 14 32 32 18 33 33 18 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 113.4223 114.4637 112.0993 109.2249 108.8084 107.8593 109.1003 111.9264 110.8298 108.6481 108.4904 111.4965 109.897 109.5772 110.2508 110.7419 104.6605 119.8635 121.4244 118.7115 120.2671 120.2406 119.4922 118.0049 121.6468 120.1954 120.8739 118.8392 120.2827 123.2192 116.1711 120.442 114.8973 108.6603 109.3683 108.7343 107.7682 107.1419 120.1471 119.8365 120.0139 120.1219 120.085 119.7931 120.6434 119.7775 119.5766 119.1157 119.3581 121.5262 120.2329 119.8016 119.9655 120.245 119.8057 119.9491 119.7603 120.0923 120.147 102.2595 110.3211 109.3134 111.8287 111.476 111.2739 109.0173 102.1856 110.8805 111.411 111.2829 111.6957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 8 8 8 20 20 10 10 10 11 11 11 24 24 24 4 4 4 24 24 24 3 3 3 6 6 6 21 21 21 3 3 5 5 21 21 4 4 22 22 23 23 4 4 9 9 4 4 8 8 5 5 13 13 5 5 12 12 1 1 6 6 6 6 25 25 2 2 8 8 7 7 29 29 7 7 30 30 9 9 31 31 12 12 33 33 13 13 34 34 1 1 1 1 1 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 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 19 19 19 10 10 20 20 20 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 10 36 37 38 8 15 39 40 41 5 6 21 5 6 21 26 27 28 26 27 28 7 22 23 7 22 23 7 22 23 8 9 8 9 8 9 12 13 12 13 12 13 1 10 1 10 14 25 14 25 16 29 16 29 17 30 17 30 2 15 2 15 15 31 15 31 14 32 14 32 18 33 18 33 18 34 18 34 10 32 10 32 17 35 17 35 16 35 16 35 113.9166 -70.5705 175.6251 56.5317 -66.136 -61.9128 122.7843 -69.2588 172.742 53.588 173.2903 -66.2497 53.8288 52.6186 173.0786 -66.8429 -57.7244 -179.7619 63.5925 63.1881 -58.8493 -175.4949 -171.4892 -48.9302 65.5507 69.1428 -168.2982 -53.8173 -49.9693 72.5897 -172.9294 128.0629 -52.234 -113.3176 66.3856 5.8895 -174.4073 -88.5889 91.4342 149.0554 -30.9215 33.7033 -146.2736 -5.1207 179.2987 175.1681 -0.4125 -178.3032 2.4447 1.4033 -177.8488 -179.7098 0.8652 0.2672 -179.1578 179.6838 -0.2618 -0.2933 179.7611 8.7814 -176.1087 -175.8024 -0.6925 -1.3007 179.2783 177.9407 -1.4803 176.255 -3.7986 0.8126 -179.2411 -0.0839 179.9199 179.3401 -0.6561 0.1363 -179.6854 -179.9179 0.2603 0.1733 -179.7718 179.5955 -0.3496 -0.075 179.7091 179.9212 -0.2947 0.0488 -179.7352 179.8703 0.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 246 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12173 LenP2D= 39352. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.97D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00364 0.00429 0.00545 0.00849 0.00943 0.01049 0.01441 0.01517 0.01663 0.01931 0.01960 0.02034 0.02061 0.02083 0.02087 0.02103 0.02106 0.02109 0.02113 0.02115 0.02118 0.02121 0.02132 0.02232 0.02510 0.02890 0.04072 0.04308 0.05124 0.05428 0.05701 0.06571 0.06785 0.07353 0.09476 0.10053 0.10088 0.10634 0.10691 0.11763 0.13208 0.15561 0.15773 0.15920 0.15993 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16023 0.16051 0.16089 0.16131 0.16706 0.16974 0.19017 0.21524 0.21970 0.22007 0.22108 0.22826 0.23435 0.23809 0.24435 0.24797 0.25088 0.25735 0.26303 0.27678 0.29378 0.30713 0.30842 0.31579 0.32334 0.32580 0.32744 0.33166 0.33255 0.33438 0.33531 0.34021 0.34084 0.34230 0.34315 0.34388 0.34435 0.34616 0.34843 0.34899 0.34910 0.34959 0.35020 0.35059 0.35099 0.37719 0.38018 0.39414 0.41576 0.41660 0.42475 0.42788 0.43189 0.44458 0.45083 0.45336 0.45508 0.45846 0.46051 0.46140 0.46482 0.48005 0.51805 RFO step: Lambda=-1.57232229D-08. 1 2 0.00029297 0.00000007 0.00000004 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 2.67629 2.80653 2.67966 2.79850 2.81147 2.79047 1.94435 2.95846 2.89373 2.10525 2.87089 2.09707 2.08880 2.68076 2.67938 2.68222 2.68244 2.69800 2.66456 2.07052 2.66265 2.10971 2.08749 2.08689 2.67141 2.07178 2.67120 2.07395 2.67191 2.07015 2.06898 2.67318 2.07099 2.67385 2.07140 2.07087 2.08072 2.08711 2.08602 2.09188 2.08039 2.08803 2.01196 1.99846 2.01157 1.93126 1.95099 1.86911 1.91533 1.96017 1.94995 1.88860 1.88156 1.99802 1.87146 1.87878 1.90548 1.93534 1.86955 2.12251 2.08690 2.07374 2.11178 2.10606 2.06533 2.07928 2.10724 2.09462 2.11408 2.05747 2.11135 2.12215 2.06078 2.09966 1.99164 1.90896 1.91108 1.89278 1.87667 1.87937 2.11005 2.08167 2.09147 2.11216 2.08224 2.08876 2.09330 2.09882 2.09089 2.08963 2.06536 2.12803 2.09802 2.09063 2.09453 2.09580 2.09290 2.09445 2.08502 2.09930 2.09886 1.83527 1.93112 1.92027 1.93139 1.92050 1.92362 1.92166 1.84063 1.93674 1.91724 1.91682 1.92958 2.07196 -1.13829 3.08494 0.99900 -1.13079 -1.15723 2.02145 -1.10774 3.10810 1.01816 3.00767 -1.15581 0.93675 0.77283 2.89253 -1.29809 -0.97529 -3.09870 1.12889 1.24967 -0.87375 -2.92934 -3.03093 -0.91443 1.09202 1.15452 -3.01216 -1.00572 -0.91418 1.20233 -3.07442 2.29369 -0.85726 -1.91905 1.21317 0.15383 -2.99713 -1.59501 1.54239 2.59050 -0.55528 0.53466 -2.61112 -0.05778 -3.13123 3.09310 0.01966 -3.10952 0.05717 0.02297 -3.09352 3.13772 -0.00174 0.00022 -3.13924 -3.13700 0.01164 0.00051 -3.13403 0.05559 -3.12390 3.12793 -0.05157 -0.03413 3.12770 3.08158 -0.03977 -3.13766 -0.01566 0.04053 -3.12066 0.00010 3.13920 3.13955 -0.00454 -0.00156 -3.13544 3.13295 -0.00093 0.00197 -3.11931 3.12341 0.00214 -0.00114 3.13486 -3.14023 -0.00423 0.00186 -3.13415 3.13573 -0.00028 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -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 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 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0.00000 -0.00003 -0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00004 0.00051 0.00042 0.00006 0.00003 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00025 0.00013 0.00017 0.00039 0.00027 0.00031 -0.00002 -0.00006 -0.00007 -0.00018 -0.00022 -0.00023 -0.00017 -0.00020 -0.00015 -0.00011 -0.00014 -0.00009 -0.00011 -0.00015 -0.00010 0.00001 0.00002 -0.00007 -0.00005 -0.00003 -0.00002 -0.00003 -0.00015 -0.00004 -0.00017 -0.00007 -0.00020 0.00005 0.00014 0.00004 0.00012 0.00006 0.00008 0.00007 0.00010 -0.00009 0.00003 0.00004 0.00015 -0.00001 0.00006 -0.00014 -0.00006 -0.00015 -0.00014 -0.00024 -0.00023 -0.00016 -0.00007 -0.00019 -0.00010 0.00015 0.00011 0.00014 0.00010 0.00007 0.00000 -0.00005 -0.00011 0.00013 0.00007 0.00006 0.00000 0.00005 0.00010 -0.00004 0.00001 -0.00008 -0.00005 -0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00004 -0.00004 0.00002 -0.00004 0.00009 0.00005 0.00003 -0.00007 0.00000 -0.00003 -0.00005 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00002 0.00006 -0.00007 -0.00013 -0.00006 0.00000 -0.00003 0.00001 0.00001 -0.00011 0.00009 0.00002 0.00000 0.00006 -0.00006 -0.00006 0.00002 0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00005 0.00001 -0.00005 0.00008 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00008 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00008 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00005 -0.00002 0.00001 -0.00002 -0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00061 0.00051 0.00009 0.00005 0.00005 0.00005 0.00000 0.00005 0.00004 0.00004 0.00025 0.00011 0.00015 0.00041 0.00027 0.00031 -0.00004 -0.00008 -0.00009 -0.00023 -0.00027 -0.00028 -0.00007 -0.00010 -0.00005 0.00000 -0.00003 0.00002 -0.00002 -0.00005 0.00000 0.00009 0.00010 0.00000 0.00001 0.00006 0.00007 -0.00019 -0.00029 -0.00023 -0.00032 -0.00026 -0.00035 0.00004 0.00014 0.00003 0.00013 0.00004 0.00008 0.00005 0.00009 -0.00005 0.00008 0.00004 0.00017 -0.00004 0.00002 -0.00014 -0.00008 -0.00016 -0.00011 -0.00027 -0.00022 -0.00015 -0.00006 -0.00019 -0.00010 0.00017 0.00013 0.00012 0.00008 0.00007 0.00001 -0.00006 -0.00012 0.00013 0.00007 0.00006 0.00001 0.00006 0.00011 -0.00003 0.00001 -0.00009 -0.00006 -0.00003 0.00000 -0.00001 -0.00004 0.00004 0.00002 2.67625 2.80649 2.67968 2.79847 2.81157 2.79052 1.94438 2.95839 2.89374 2.10522 2.87084 2.09709 2.08879 2.68078 2.67939 2.68221 2.68244 2.69802 2.66456 2.07053 2.66263 2.10971 2.08748 2.08687 2.67142 2.07179 2.67118 2.07395 2.67190 2.07014 2.06898 2.67317 2.07099 2.67386 2.07140 2.07088 2.08071 2.08710 2.08605 2.09190 2.08038 2.08805 2.01202 1.99839 2.01145 1.93120 1.95099 1.86909 1.91534 1.96018 1.94983 1.88869 1.88159 1.99802 1.87152 1.87872 1.90542 1.93537 1.86959 2.12254 2.08685 2.07376 2.11182 2.10602 2.06534 2.07923 2.10732 2.09459 2.11407 2.05744 2.11140 2.12214 2.06078 2.09967 1.99162 1.90897 1.91100 1.89281 1.87668 1.87942 2.11004 2.08166 2.09148 2.11216 2.08223 2.08878 2.09329 2.09879 2.09092 2.08964 2.06528 2.12809 2.09801 2.09064 2.09453 2.09580 2.09292 2.09444 2.08503 2.09931 2.09883 1.83527 1.93118 1.92026 1.93140 1.92048 1.92360 1.92168 1.84067 1.93676 1.91722 1.91679 1.92956 2.07257 -1.13778 3.08503 0.99905 -1.13073 -1.15718 2.02145 -1.10769 3.10815 1.01820 3.00792 -1.15570 0.93690 0.77325 2.89280 -1.29778 -0.97532 -3.09877 1.12880 1.24943 -0.87402 -2.92962 -3.03099 -0.91452 1.09197 1.15452 -3.01219 -1.00570 -0.91419 1.20228 -3.07442 2.29379 -0.85716 -1.91906 1.21319 0.15388 -2.99706 -1.59520 1.54211 2.59027 -0.55561 0.53440 -2.61147 -0.05774 -3.13109 3.09313 0.01979 -3.10948 0.05725 0.02303 -3.09343 3.13766 -0.00166 0.00025 -3.13907 -3.13705 0.01166 0.00037 -3.13410 0.05543 -3.12401 3.12766 -0.05179 -0.03428 3.12764 3.08139 -0.03986 -3.13749 -0.01553 0.04065 -3.12058 0.00018 3.13921 3.13949 -0.00466 -0.00143 -3.13537 3.13302 -0.00092 0.00203 -3.11920 3.12338 0.00215 -0.00123 3.13480 -3.14026 -0.00423 0.00185 -3.13419 3.13577 -0.00026 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001880 0.000293 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.677241e-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 R42 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 17 18 19 19 19 20 20 20 8 19 10 20 4 11 24 5 6 21 7 22 23 8 9 12 13 10 14 25 15 26 27 28 16 29 17 30 15 31 32 18 33 18 34 35 36 37 38 39 40 41 1.4162 1.4852 1.418 1.4809 1.4878 1.4767 1.0289 1.5655 1.5313 1.114 1.5192 1.1097 1.1053 1.4186 1.4179 1.4194 1.4195 1.4277 1.41 1.0957 1.409 1.1164 1.1047 1.1043 1.4136 1.0963 1.4135 1.0975 1.4139 1.0955 1.0949 1.4146 1.0959 1.4149 1.0961 1.0959 1.1011 1.1044 1.1039 1.107 1.1009 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 8 10 4 4 11 3 3 3 5 5 6 4 4 4 7 7 22 4 4 8 5 5 12 1 1 6 6 6 14 2 2 8 3 3 3 26 26 27 7 7 16 7 7 17 9 9 15 10 10 14 12 12 18 13 13 18 16 16 17 1 1 1 36 36 37 2 2 2 39 39 40 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 19 19 19 20 20 20 20 20 20 19 20 11 24 24 5 6 21 6 21 21 7 22 23 22 23 23 8 9 9 12 13 13 6 10 10 14 25 25 8 15 15 26 27 28 27 28 28 16 29 29 17 30 30 15 31 31 14 32 32 18 33 33 18 34 34 17 35 35 36 37 38 37 38 38 39 40 41 40 41 41 115.2771 114.5031 115.2547 110.653 111.7833 107.0924 109.7403 112.3094 111.7237 108.2086 107.8056 114.4779 107.2265 107.6463 109.1762 110.887 107.1171 121.6108 119.5703 118.8167 120.9963 120.6686 118.3347 119.1339 120.736 120.013 121.1279 117.8846 120.9716 121.5904 118.0738 120.3015 114.1124 109.3756 109.4968 108.4481 107.5251 107.6801 120.8967 119.2709 119.8323 121.0179 119.3038 119.6771 119.9373 120.2537 119.7989 119.7269 118.3363 121.9269 120.2076 119.7846 120.0077 120.0806 119.9145 120.0034 119.4626 120.2811 120.2555 105.1532 110.6452 110.0235 110.6602 110.0365 110.2154 110.1031 105.4605 110.967 109.8497 109.8257 110.5569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 8 8 8 20 20 10 10 10 11 11 11 24 24 24 4 4 4 24 24 24 3 3 3 6 6 6 21 21 21 3 3 5 5 21 21 4 4 22 22 23 23 4 4 9 9 4 4 8 8 5 5 13 13 5 5 12 12 1 1 6 6 6 6 25 25 2 2 8 8 7 7 29 29 7 7 30 30 9 9 31 31 12 12 33 33 13 13 34 1 1 1 1 1 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 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 19 19 19 10 10 20 20 20 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 10 36 37 38 8 15 39 40 41 5 6 21 5 6 21 26 27 28 26 27 28 7 22 23 7 22 23 7 22 23 8 9 8 9 8 9 12 13 12 13 12 13 1 10 1 10 14 25 14 25 16 29 16 29 17 30 17 30 2 15 2 15 15 31 15 31 14 32 14 32 18 33 18 33 18 34 18 34 10 32 10 32 17 35 17 35 16 35 16 118.7148 -65.2191 176.754 57.2385 -64.7894 -66.3046 115.8204 -63.4688 178.0813 58.3362 172.3269 -66.2231 53.6716 44.28 165.73 -74.3753 -55.8798 -177.5423 64.6806 71.6006 -50.0619 -167.8389 -173.6593 -52.3927 62.568 66.149 -172.5843 -57.6237 -52.3784 68.8882 -176.1511 131.419 -49.1175 -109.9537 69.5098 8.8135 -171.7229 -91.3874 88.3727 148.4246 -31.8154 30.6338 -149.6061 -3.3108 -179.406 177.2217 1.1265 -178.1624 3.2758 1.3162 -177.2456 179.778 -0.0995 0.0124 -179.865 -179.7371 0.6672 0.0292 -179.5665 3.1853 -178.9864 179.217 -2.9547 -1.9556 179.2041 176.5618 -2.2785 -179.7745 -0.897 2.322 -178.8005 0.006 179.863 179.8827 -0.2603 -0.0893 -179.6473 179.5049 -0.0531 0.1127 -178.7232 178.9583 0.1224 -0.0654 179.6144 -179.9221 -0.2423 0.1065 -179.5734 179.6641 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 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5.234897 6.051558 6.363577 6.004184 6.768158 5.895853 7.257905 2.573677 2.224575 2.824962 0.000000 4.599595 5.328327 2.673221 2.711238 3.108267 2.159628 4.128342 3.423575 1.095674 3.910790 3.446640 4.218214 5.441846 2.186036 3.444054 5.556234 6.536542 6.589573 5.618738 6.087951 3.771007 3.884558 2.501848 3.426349 0.000000 3.924149 6.014092 2.184912 2.811168 4.192452 3.466283 5.257014 3.995251 4.273688 5.100463 1.116410 6.225913 5.687031 5.339523 5.692814 7.368445 6.918000 7.676971 5.299992 5.779574 2.613240 4.241517 4.724349 2.587240 4.370746 0.000000 5.298681 7.004216 2.117331 3.440669 4.566990 4.025700 5.931917 4.949791 4.274536 5.885682 1.104652 6.824291 6.613730 5.352831 6.072495 8.129483 7.953214 8.633703 6.705232 6.928361 3.772505 4.542065 4.720493 2.381367 3.967963 1.801981 0.000000 3.970988 5.281753 2.118626 2.801149 4.231987 2.735960 5.365407 3.428284 3.023875 4.190146 1.104332 6.000020 6.181026 3.897042 4.406196 7.232002 7.383271 7.852214 5.432936 5.235538 3.156583 4.620669 4.399391 2.983441 3.131302 1.791208 1.783474 0.000000 4.384481 5.193011 4.656805 3.526216 2.759544 3.163667 2.176753 3.656004 3.239994 4.170135 5.825331 1.096341 3.431873 3.767187 4.203340 2.177693 3.918141 3.443446 4.415388 6.393939 4.116891 3.736566 2.515144 5.085711 3.523459 6.288282 6.664367 5.754831 0.000000 4.415267 6.981684 4.469968 3.476866 2.753866 4.560902 2.178159 4.922683 5.643196 6.228240 5.496212 3.433139 1.097486 6.784127 7.037960 3.916678 2.176864 3.442577 4.379794 7.488091 3.036204 2.484062 3.741270 4.239930 5.786448 5.308181 6.278822 6.091643 4.339829 0.000000 5.342065 4.599064 4.975571 4.726596 5.215934 3.453690 5.747149 3.926397 2.178237 3.433143 5.325949 5.267272 7.081665 1.095476 2.176856 6.274729 7.863656 7.516698 6.152496 5.555085 5.578801 6.179509 4.646768 5.860068 2.526094 6.136911 5.878045 4.562387 4.334871 7.663397 0.000000 4.625708 2.611942 6.137854 5.474518 6.211444 3.943416 6.302779 3.441043 3.449398 2.156031 6.219638 5.677533 7.385574 2.198903 1.094856 6.283940 7.864849 7.373196 5.131488 3.649804 5.922695 7.270767 6.028175 7.122729 4.368698 6.670650 7.013000 5.321670 5.000008 8.050373 2.537410 0.000000 5.349881 5.809232 6.860189 5.519307 4.733659 5.157191 3.453152 5.058300 5.488771 5.332703 7.948793 2.176830 3.915118 5.697386 5.624373 1.095919 3.438737 2.180073 4.633510 7.081511 5.722235 5.529577 4.806590 7.228083 5.964999 8.189792 8.887889 7.874733 2.503430 5.012579 6.276865 6.154553 0.000000 5.371233 7.449822 6.734008 5.486935 4.731311 6.114536 3.455310 6.036176 7.176110 7.059020 7.708887 3.917916 2.178310 8.020205 7.969552 3.438849 1.096136 2.180529 4.594959 8.079958 4.998241 4.773679 5.550151 6.659329 7.528769 7.460248 8.600913 8.122545 5.014255 2.503570 8.909830 8.815238 4.347374 0.000000 5.790677 6.935855 7.685892 6.280079 5.469259 6.357961 3.950058 6.102181 7.126236 6.691156 8.725407 3.445900 3.444786 7.594768 7.395208 2.182955 2.183004 1.095859 4.725960 7.902899 6.073518 5.925869 5.956095 7.852942 7.608548 8.678790 9.695731 8.868212 4.349468 4.348560 8.358544 8.022656 2.515255 2.515225 0.000000 2.067111 3.868517 5.788016 4.516020 5.119778 4.356675 4.470508 3.337767 5.649328 4.053844 5.976307 4.753833 4.194912 6.089971 5.415822 4.792440 4.237122 4.546702 1.101067 3.926308 3.715334 5.677231 5.986404 6.287567 6.493417 5.477673 7.055052 5.915423 5.355630 4.456749 7.171422 6.111436 5.419352 4.526124 5.031709 0.000000 2.140595 2.390387 6.055289 4.730845 5.319121 3.998740 4.634451 2.724440 4.991634 2.834022 6.293150 4.408885 4.815969 5.042313 4.118434 4.389389 4.799086 4.592505 1.104449 2.948490 4.300377 6.151542 5.920489 6.750455 5.985284 6.060498 7.393951 5.953562 4.723725 5.393233 6.057808 4.628791 4.695198 5.364668 5.032421 1.813913 0.000000 2.132349 3.762765 5.226811 3.766731 3.950550 3.518709 3.016092 2.770288 4.660071 3.538570 5.814223 3.008547 3.019956 5.131389 4.661748 3.029064 3.040851 3.049412 1.103872 4.441719 3.308656 4.682336 4.680692 5.722916 5.448403 5.622606 6.899062 5.757561 3.641136 3.665623 6.151725 5.428711 3.673995 3.694516 3.706614 1.806585 1.811329 0.000000 3.763042 2.131988 6.389499 5.793627 7.063587 4.629284 7.193605 3.529459 5.037512 2.747227 5.838102 7.101388 7.812265 4.559289 3.440607 7.636024 8.302542 8.223682 4.436981 1.106975 5.650517 7.906902 7.375800 7.349983 6.029357 5.727794 6.686515 4.969564 6.892865 8.155945 5.323251 3.502591 7.843490 8.971007 8.839597 4.892084 3.983357 5.345880 0.000000 3.893086 2.067425 7.399312 6.509154 7.591966 5.428822 7.365018 4.072458 6.055141 3.332975 7.037479 7.157514 7.758152 5.604208 4.310687 7.363439 7.949608 7.762123 3.943364 1.100894 6.177280 8.447435 8.033763 8.290712 7.123079 6.781478 7.996396 6.322085 7.130281 8.181177 6.439761 4.292739 7.496357 8.498582 8.183788 4.230469 3.202140 4.912045 1.806921 0.000000 2.414733 2.141262 5.807852 4.984828 6.204209 4.134218 6.159949 2.854277 5.016425 2.721214 5.389686 6.255922 6.512508 4.961536 3.963222 6.691792 6.932578 7.021273 2.956396 1.104937 4.543225 6.951535 6.756365 6.649471 6.010611 5.031510 6.372556 4.799232 6.320081 6.774765 5.942118 4.386665 7.070214 7.475178 7.619879 3.187725 2.721103 3.994383 1.809960 1.813040 0.000000 0.4160489 0.2854390 0.2248900 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= 236 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 13203 NPrTT= 66913 LenC2= 12098 LenP2D= 38931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.21D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 236 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.095209921617 -864.195259407337 -0.100049485720 -864.367167019921 -0.171907612584 -864.382704171459 -0.015537151538 -864.401581191360 -0.018877019901 -864.402321351415 -0.000740160055 -864.402350184338 -0.000028832923 -864.402365320006 -0.000015135668 -864.402376660597 -0.000011340592 -864.402378907019 -0.000002246421 -864.402377977161 0.000000929858 -864.402379596451 -0.000001619290 -864.402379635420 -0.000000038968 -864.402379636679 -0.000000001260 -864.402379636751 -0.000000000071 -864.402379636764 -0.000000000013 -864.402379637 16 8.608617259068e+02 -5.223622136451e+03 1.893439050796e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48492848e-01 6.15582675e-02 6.65364350e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 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 1 1 -0.006125649 -0.003627801 0.006572344 0.004079095 0.008987699 -0.002079992 -0.006088840 0.008285734 0.006215294 -0.000049755 -0.011790398 0.004256340 0.002202505 -0.007912980 -0.006685012 0.000133029 -0.000609764 0.006052995 0.000376961 -0.010877090 -0.003160572 -0.003388564 -0.008748615 -0.004654829 0.005326769 -0.009359782 -0.004567304 0.000944711 0.000891655 -0.010855974 -0.001536580 -0.004639773 -0.011929369 -0.003125830 -0.000579749 -0.005070918 0.000644086 -0.001710432 0.002668691 -0.002614359 -0.004673062 -0.010848430 -0.000124633 0.001143992 -0.002151997 -0.001332100 0.008316896 -0.007741621 0.006267804 0.001994969 0.009683891 0.004669611 0.009473707 0.000179776 0.002660563 0.001225794 0.009102642 -0.000102086 0.010663610 0.003315281 -0.000696091 -0.003480352 -0.007729477 -0.001482129 0.000681299 0.004021858 -0.003095451 0.001594019 0.002927184 0.004937078 -0.002796232 -0.000644265 0.000969382 -0.002388677 -0.000058834 0.001587619 0.003401766 0.008090550 -0.000813301 -0.002367822 0.000764209 0.000740643 0.000100981 -0.000042759 -0.001725661 -0.001471608 -0.003201237 0.000847972 -0.005091824 0.003544463 -0.001288910 -0.001445181 -0.004079103 -0.002350346 0.003601621 -0.000734891 -0.000560908 0.003397111 -0.003219913 0.003104744 0.001268498 0.004008841 0.002654729 0.005026342 0.000533191 0.005194428 0.007292027 0.004345267 -0.000099243 0.006815157 -0.001483808 0.004412133 0.003093121 -0.000085708 -0.008513834 -0.003466531 0.001998886 -0.005918560 0.001818477 0.007446334 -0.000721034 -0.002036802 0.005297978 0.011929369 0.004861728 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -864.412803858512 -864.412816103381 -0.000012244870 -864.412816055563 0.000000047818 -864.412816154832 -0.000000099269 -864.412816165596 -0.000000010764 -864.412816166404 -0.000000000808 -864.412816166482 -0.000000000077 -864.412816166451 0.000000000031 -864.412816166 8 8.599856960588e+02 -5.170976022979e+03 1.867746776488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197228 IEndB= 197228 NGot= 402653184 MDV= 402531403 LenX= 402531403 LenY= 402472398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.03644 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13232 0.85943 0.93788 0.91825 1.24913 1.11805 1.06115 0.41389 0.30297 0.31532 1.13234 0.85942 0.94026 0.91781 1.19314 1.09337 1.13802 0.37092 0.35584 0.30726 1.15937 0.83100 0.83089 0.78467 0.92547 0.91153 1.20139 0.07770 0.15908 0.45978 1.17437 0.81400 0.72747 0.64209 0.85387 0.79981 0.93266 0.04034 0.00404 0.23519 1.17427 0.81407 0.72095 0.71827 0.86520 0.87969 0.92828 0.12441 0.16632 0.24234 1.17437 0.81381 0.75155 0.44091 0.82216 0.87735 0.89220 0.06863 -0.10916 -0.14760 1.17442 0.81395 0.75658 0.39006 0.81047 0.87973 0.88432 0.07484 -0.11530 -0.18156 1.17440 0.81378 0.76095 0.39392 0.85950 0.92111 0.76103 0.16758 0.09562 0.05565 1.17436 0.81398 0.74879 0.56628 0.82266 0.90849 0.88925 0.18866 0.19678 0.08454 1.17442 0.81389 0.76438 0.35083 0.84688 0.77254 0.91947 0.14013 0.05434 -0.05419 1.17427 0.81443 0.73219 0.69443 0.83313 0.93998 0.90599 0.12611 0.21827 0.20225 1.17440 0.81401 0.75340 0.55660 0.81896 0.89012 0.89994 0.21273 0.07023 0.20937 1.17440 0.81403 0.75065 0.56355 0.81661 0.90168 0.89209 0.18004 0.15705 0.17556 1.17439 0.81414 0.75157 0.53193 0.82259 0.87421 0.91524 0.14949 0.04131 0.15876 1.17438 0.81403 0.75009 0.56926 0.83631 0.88990 0.89310 0.21101 0.12231 0.11303 1.17442 0.81413 0.75497 0.52544 0.80786 0.90082 0.89434 0.14657 0.10755 0.11006 1.17442 0.81415 0.75486 0.52162 0.81711 0.88859 0.89760 0.21200 0.02109 0.13346 1.17442 0.81418 0.75390 0.53740 0.81728 0.90656 0.87935 0.19362 0.14685 0.02659 1.17437 0.81425 0.74512 0.71179 0.89889 0.75986 0.96816 0.16219 0.10146 0.20388 1.17438 0.81432 0.74644 0.69462 0.85577 0.97242 0.79759 0.14253 0.21129 0.12011 0.51239 0.22924 0.51321 0.29442 0.51223 0.24743 0.50755 0.23944 0.51214 0.21862 0.51108 0.29077 0.51317 0.27110 0.51218 0.24349 0.51507 0.23568 0.51637 0.25435 0.51597 0.25919 0.51164 0.24012 0.51594 0.25706 0.51625 0.25976 0.51591 0.25556 0.51456 0.26625 0.50978 0.23852 0.51193 0.23060 0.51290 0.26748 0.51429 0.25887 0.50960 0.23661 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H -0.308402 -0.308391 -0.340889 -0.223828 -0.633809 0.415779 0.512477 -0.003541 -0.393788 0.217316 -0.641039 -0.399766 -0.425644 -0.233628 -0.373419 -0.236176 -0.234898 -0.250143 -0.539977 -0.529475 0.258366 0.192371 0.240332 0.253006 0.269241 0.198147 0.215724 0.244328 0.249243 0.229282 0.224842 0.248238 0.227000 0.223989 0.228531 0.219192 0.251700 0.257462 0.219613 0.226844 0.253792 0.00000 8.33744073e-02 -8.51267499e-02 5.81879502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2119 -0.2164 1.4790 1.5097 -114.9637 -112.7294 -112.3696 0.2793 2.2571 0.4623 -1.6094 0.6248 0.9846 0.2793 2.2571 0.4623 -19.9736 -12.2982 -20.7334 27.8768 23.2755 22.4947 4.1729 6.4949 21.8839 -10.1032 -3846.0898 -2282.8197 -1108.9898 -68.5871 -76.7666 -25.7044 -75.1647 -61.2367 -11.8597 -963.0899 -770.1295 -555.8942 17.6879 -75.9378 -28.2677 0 -864.4128162 5.828E-9 1.02E-5 -1.1965699,0.4645329,0.732037,0.2076168,1.6781166,0.3437448 C01 [X(C17H21N1O2)] 0.0833744 -0.0851267 0.5818795 @ 0.000021259 0.000003962 -0.000009060 -0.000009678 0.000011160 0.000005590 -0.000001962 -0.000029533 -0.000015660 0.000010322 0.000029877 0.000023907 -0.000006834 0.000006218 0.000001810 0.000009140 -0.000004771 0.000006344 -0.000010020 -0.000018839 -0.000013163 -0.000002899 0.000021354 0.000016313 -0.000004332 -0.000006682 -0.000013441 -0.000012953 -0.000008858 -0.000025063 -0.000022336 0.000002568 0.000019178 0.000007848 -0.000001096 -0.000003004 0.000000525 0.000013350 0.000003801 0.000000104 -0.000002108 0.000004003 0.000010418 -0.000015972 0.000005111 -0.000001963 0.000000777 -0.000001923 0.000000762 -0.000007830 -0.000004069 -0.000003377 -0.000003649 -0.000011891 -0.000036000 -0.000002656 0.000001052 0.000016521 0.000007524 -0.000025398 -0.000002495 -0.000000297 -0.000005608 0.000006841 0.000002663 0.000010176 -0.000006149 -0.000004139 0.000007218 0.000009822 -0.000000512 0.000015683 -0.000001612 -0.000012172 0.000012831 0.000002435 0.000007428 0.000010417 0.000001298 0.000004025 0.000012665 0.000008734 0.000003540 0.000007777 -0.000004499 -0.000006459 -0.000000118 -0.000001624 0.000000620 0.000002071 0.000003136 -0.000011461 0.000004007 -0.000001458 0.000001544 0.000004033 0.000000743 -0.000006150 -0.000008422 0.000001562 0.000006417 -0.000006010 0.000001908 0.000000485 -0.000008147 0.000003486 0.000008126 -0.000006362 0.000005448 0.000003584 -0.000005982 0.000012483 0.000002816 -0.000010433 -0.000005744 0.000000441 -0.000002043 -0.000001147 0.000000790 -0.000002335 0.000002288 0.000003915 0.000004147 250.18739999999985 AuxInfo=1/0/N:11,20,19,18,16,17,14,12,13,9,15,5,7,6,4,10,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3/rA:41OONCCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s6;s2s8;s3;s7;s7;s9;s10s14;s12;s13;s16s17;s1;s2;s4;s5;s5;s3;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000202112 EM64L-G09RevD.01 8-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:11,20,19,18,16,17,14,12,13,9,15,5,7,6,4,10,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3/rA:41OONCCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s6;s2s8;s3;s7;s7;s9;s10s14;s12;s13;s16s17;s1;s2;s4;s5;s5;s3;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14558.inp" -scrdir="/scratch/" chk=000202112-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000202112 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 16 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 1 1 15.9949146 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 1.0078250 1.0078250 0 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 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000164 0.000056 0.067338 0.026317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.440811e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1578.8307165132 242 564 242 73 73 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 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,20,19,18,16,17,14,12,13,9,15,5,7,6,4,10,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3/rA:41OONCCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s6;s2s8;s3;s7;s7;s9;s10s14;s12;s13;s16s17;s1;s2;s4;s5;s5;s3;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.895151 0.000000 4.082122 6.050997 0.000000 2.912413 5.059612 1.487768 0.000000 3.922926 5.971532 2.456326 1.565547 0.000000 2.444250 3.772291 2.469271 1.531298 2.563289 0.000000 3.800213 5.754729 3.843355 2.594200 1.519209 3.157889 0.000000 1.416231 2.483995 3.656857 2.575750 3.594579 1.418596 3.698327 0.000000 3.733110 4.233873 2.948432 2.549145 3.206087 1.417869 3.939305 2.441675 0.000000 2.472024 1.418017 4.810555 3.881969 4.796420 2.465148 4.800837 1.427720 2.816274 0.000000 4.197079 6.004292 1.476655 2.503709 3.824861 3.041702 5.071944 3.887692 3.530528 4.903091 0.000000 4.127251 5.377455 4.749262 3.463762 2.558032 3.420150 1.419367 3.757094 3.894082 4.493431 5.933326 0.000000 4.140412 6.410170 4.645589 3.432967 2.553991 4.211067 1.419485 4.492292 5.208884 5.671446 5.751703 2.437631 0.000000 4.246636 3.722872 4.300079 3.855957 4.487464 2.462829 4.954579 2.830926 1.410025 2.441358 4.644676 4.567009 6.221576 0.000000 3.757208 2.424180 5.074782 4.379881 5.151891 2.848937 5.324159 2.460425 2.444831 1.409014 5.233572 4.837332 6.423104 1.413914 0.000000 4.724791 5.720283 6.072913 4.708750 3.859766 4.588555 2.464475 4.582716 5.122565 5.139169 7.190954 1.413649 2.819216 5.582374 5.591941 0.000000 4.736345 6.702497 5.992308 4.686507 3.857938 5.206568 2.465957 5.204073 6.184065 6.198009 7.041573 2.821805 1.413539 7.004315 7.012248 2.443780 0.000000 5.007351 6.385434 6.606311 5.217671 4.373410 5.369193 2.854212 5.248152 6.152770 5.965005 7.680991 2.451880 2.450530 6.733486 6.649959 1.414585 1.414943 0.000000 1.485155 3.085141 5.296313 3.944304 4.517918 3.528631 3.867668 2.451044 4.726761 3.107527 5.602399 3.944344 3.916521 5.086038 4.417424 4.081107 4.054237 4.138435 0.000000 3.096464 1.480904 6.344360 5.521359 6.676763 4.416930 6.599609 3.115558 5.038529 2.438385 5.972638 6.475256 7.098563 4.673423 3.476420 6.865226 7.457145 7.350321 3.493989 0.000000 2.378877 4.994519 2.170925 1.114049 2.186784 2.151579 2.777191 2.625435 3.442107 4.047178 2.769479 3.795446 3.168460 4.612076 4.853766 4.828676 4.352228 5.064326 3.368996 5.259562 0.000000 4.647613 6.943896 2.596500 2.170585 1.109723 3.491976 2.155697 4.518745 4.146725 5.798850 3.964322 3.404169 2.686047 5.490910 6.198060 4.579738 4.073933 4.851790 5.246329 7.530262 2.542300 0.000000 4.622908 6.255678 2.686514 2.172987 1.105344 2.759797 2.174207 3.977624 2.874210 4.968771 4.112397 2.715984 3.418757 4.110999 5.016163 4.105402 4.602604 4.880801 5.257324 7.087861 3.083931 1.781943 0.000000 4.790423 6.974600 1.028903 2.086127 2.538322 3.361674 3.973741 4.531745 3.848659 5.757608 2.089687 5.059620 4.600100 5.234897 6.051558 6.363577 6.004184 6.768158 5.895853 7.257905 2.573677 2.224575 2.824962 0.000000 4.599595 5.328327 2.673222 2.711238 3.108266 2.159628 4.128342 3.423575 1.095674 3.910789 3.446640 4.218214 5.441845 2.186035 3.444054 5.556233 6.536542 6.589572 5.618738 6.087950 3.771007 3.884559 2.501848 3.426349 0.000000 3.924149 6.014093 2.184912 2.811168 4.192452 3.466284 5.257015 3.995252 4.273688 5.100463 1.116410 6.225913 5.687031 5.339523 5.692815 7.368445 6.918000 7.676971 5.299992 5.779574 2.613240 4.241517 4.724349 2.587240 4.370747 0.000000 5.298681 7.004217 2.117331 3.440669 4.566990 4.025700 5.931918 4.949791 4.274536 5.885682 1.104652 6.824290 6.613730 5.352831 6.072495 8.129483 7.953213 8.633702 6.705232 6.928361 3.772505 4.542065 4.720492 2.381366 3.967963 1.801982 0.000000 3.970988 5.281753 2.118627 2.801149 4.231987 2.735961 5.365408 3.428284 3.023875 4.190145 1.104333 6.000020 6.181026 3.897042 4.406196 7.232002 7.383271 7.852215 5.432937 5.235537 3.156584 4.620669 4.399391 2.983441 3.131302 1.791208 1.783474 0.000000 4.384482 5.193011 4.656805 3.526217 2.759544 3.163667 2.176753 3.656004 3.239993 4.170134 5.825330 1.096341 3.431873 3.767187 4.203340 2.177693 3.918141 3.443446 4.415388 6.393939 4.116891 3.736566 2.515144 5.085711 3.523459 6.288283 6.664367 5.754831 0.000000 4.415268 6.981685 4.469968 3.476867 2.753867 4.560902 2.178160 4.922683 5.643196 6.228240 5.496212 3.433139 1.097486 6.784127 7.037961 3.916678 2.176864 3.442577 4.379795 7.488091 3.036204 2.484062 3.741270 4.239931 5.786449 5.308182 6.278822 6.091644 4.339830 0.000000 5.342065 4.599064 4.975571 4.726596 5.215934 3.453690 5.747149 3.926397 2.178238 3.433143 5.325950 5.267272 7.081664 1.095475 2.176856 6.274729 7.863655 7.516697 6.152496 5.555085 5.578802 6.179510 4.646768 5.860069 2.526094 6.136912 5.878045 4.562387 4.334871 7.663397 0.000000 4.625708 2.611943 6.137854 5.474519 6.211444 3.943416 6.302780 3.441043 3.449398 2.156031 6.219638 5.677534 7.385574 2.198903 1.094856 6.283941 7.864849 7.373196 5.131488 3.649805 5.922696 7.270767 6.028176 7.122729 4.368698 6.670651 7.012999 5.321670 5.000008 8.050374 2.537409 0.000000 5.349881 5.809232 6.860189 5.519307 4.733659 5.157190 3.453151 5.058300 5.488770 5.332702 7.948793 2.176830 3.915117 5.697385 5.624373 1.095919 3.438738 2.180074 4.633510 7.081511 5.722235 5.529577 4.806590 7.228083 5.964998 8.189792 8.887889 7.874733 2.503430 5.012579 6.276864 6.154553 0.000000 5.371233 7.449822 6.734008 5.486935 4.731311 6.114536 3.455309 6.036176 7.176110 7.059020 7.708887 3.917915 2.178310 8.020205 7.969552 3.438848 1.096136 2.180528 4.594959 8.079958 4.998241 4.773679 5.550150 6.659330 7.528768 7.460248 8.600913 8.122545 5.014255 2.503570 8.909830 8.815239 4.347374 0.000000 5.790678 6.935856 7.685892 6.280080 5.469260 6.357961 3.950058 6.102181 7.126236 6.691156 8.725407 3.445900 3.444785 7.594769 7.395208 2.182956 2.183005 1.095859 4.725960 7.902899 6.073518 5.925869 5.956095 7.852943 7.608548 8.678791 9.695732 8.868213 4.349468 4.348560 8.358544 8.022657 2.515256 2.515225 0.000000 2.067111 3.868517 5.788016 4.516021 5.119778 4.356674 4.470509 3.337767 5.649328 4.053844 5.976307 4.753833 4.194911 6.089971 5.415822 4.792441 4.237122 4.546703 1.101068 3.926308 3.715334 5.677230 5.986404 6.287567 6.493417 5.477672 7.055051 5.915422 5.355631 4.456749 7.171422 6.111437 5.419352 4.526125 5.031710 0.000000 2.140595 2.390388 6.055289 4.730845 5.319121 3.998740 4.634451 2.724441 4.991634 2.834022 6.293150 4.408884 4.815968 5.042314 4.118434 4.389389 4.799086 4.592505 1.104448 2.948490 4.300377 6.151542 5.920489 6.750455 5.985284 6.060499 7.393951 5.953562 4.723725 5.393233 6.057808 4.628792 4.695197 5.364668 5.032421 1.813913 0.000000 2.132349 3.762766 5.226811 3.766732 3.950549 3.518709 3.016092 2.770288 4.660071 3.538570 5.814223 3.008547 3.019955 5.131390 4.661748 3.029064 3.040850 3.049412 1.103872 4.441720 3.308656 4.682335 4.680692 5.722916 5.448403 5.622606 6.899062 5.757561 3.641137 3.665623 6.151725 5.428712 3.673995 3.694516 3.706615 1.806585 1.811329 0.000000 3.763042 2.131989 6.389500 5.793627 7.063587 4.629285 7.193606 3.529459 5.037513 2.747227 5.838102 7.101388 7.812265 4.559291 3.440607 7.636025 8.302542 8.223682 4.436981 1.106974 5.650518 7.906902 7.375801 7.349984 6.029358 5.727794 6.686516 4.969565 6.892866 8.155945 5.323252 3.502591 7.843491 8.971007 8.839597 4.892084 3.983357 5.345881 0.000000 3.893086 2.067425 7.399313 6.509154 7.591966 5.428822 7.365019 4.072458 6.055141 3.332976 7.037479 7.157515 7.758152 5.604209 4.310688 7.363439 7.949607 7.762124 3.943364 1.100895 6.177281 8.447434 8.033763 8.290712 7.123079 6.781478 7.996395 6.322085 7.130281 8.181177 6.439762 4.292740 7.496357 8.498582 8.183789 4.230469 3.202141 4.912045 1.806921 0.000000 2.414733 2.141262 5.807852 4.984828 6.204208 4.134219 6.159949 2.854277 5.016426 2.721214 5.389686 6.255922 6.512507 4.961537 3.963223 6.691791 6.932578 7.021273 2.956396 1.104937 4.543226 6.951535 6.756365 6.649471 6.010611 5.031510 6.372556 4.799232 6.320081 6.774765 5.942119 4.386666 7.070214 7.475178 7.619879 3.187724 2.721103 3.994383 1.809961 1.813040 0.000000 C17H21NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:11,20,19,18,16,17,14,12,13,9,15,5,7,6,4,10,8,3,2,1/E:(5,6)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,16.3,17.3/rA:41OONCCC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s1s6;s6;s2s8;s3;s7;s7;s9;s10s14;s12;s13;s16s17;s1;s2;s4;s5;s5;s3;s9;s11;s11;s11;s12;s13;s14;s15;s16;s17;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4160488 0.2854390 0.2248900 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= 13203 NPrTT= 66913 LenC2= 12098 LenP2D= 38931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.21D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 237 237 237 237 237 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -864.120914401484 -864.211385843102 -0.090471441618 -864.375592307448 -0.164206464346 -864.393454232760 -0.017861925312 -864.411916667921 -0.018462435161 -864.412793114321 -0.000876446400 -864.412822994455 -0.000029880133 -864.412837598508 -0.000014604053 -864.412790877840 0.000046720668 -864.412793010589 -0.000002132749 -864.412791916370 0.000001094219 -864.412794174329 -0.000002257960 -864.412794210734 -0.000000036404 -864.412794211688 -0.000000000954 -864.412794211785 -0.000000000097 -864.412794211803 -0.000000000018 -864.412794212 16 8.599856719334e+02 -5.170975780488e+03 1.867746597829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197632 IEndB= 197632 NGot= 402653184 MDV= 402530999 LenX= 402530999 LenY= 402471994 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652528 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.47D+02 6.08D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.02D+02 1.16D+00. 123 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 3.56D-01 5.70D-02. 123 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 8.24D-05 6.81D-04. 72 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.44D-08 9.16D-06. 3 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.24D-12 8.80D-08. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 7.90D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 570 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.722 -4.937 202.234 -24.881 2.837 177.050 290.061 -2.674 381.439 -76.114 6.720 358.933 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5978.700S Wed Nov 8 04:23:08 2017 -18.77389 -18.77303 -13.97660 -9.95254 -9.95222 -9.93482 -9.92799 -9.92733 -9.91237 -9.90574 -9.90534 -9.90423 -9.90377 -9.90266 -9.90223 -9.90015 -9.89998 -9.89982 -9.89872 -9.89382 -0.95563 -0.93483 -0.81997 -0.77485 -0.76635 -0.70978 -0.68205 -0.67220 -0.67092 -0.64555 -0.62233 -0.60473 -0.58968 -0.56948 -0.54287 -0.52639 -0.52458 -0.50514 -0.46029 -0.45617 -0.44672 -0.43387 -0.42057 -0.41175 -0.40773 -0.40160 -0.40141 -0.39263 -0.38746 -0.38022 -0.37050 -0.36987 -0.36685 -0.35675 -0.34936 -0.34266 -0.33352 -0.32729 -0.32083 -0.31360 -0.30573 -0.30064 -0.29437 -0.29307 -0.28411 -0.27600 -0.24313 -0.22516 -0.21917 -0.21512 -0.20097 -0.19388 -0.16355 -0.03775 -0.03602 -0.03026 -0.02824 0.03737 0.06190 0.07036 0.08974 0.09046 0.09689 0.10623 0.11160 0.11970 0.12324 0.13021 0.13500 0.13653 0.13840 0.14307 0.15052 0.15371 0.15804 0.16064 0.16373 0.16775 0.17302 0.17587 0.17841 0.18295 0.18489 0.18976 0.19544 0.20132 0.20711 0.21234 0.22387 0.23032 0.23187 0.23851 0.24677 0.25210 0.25679 0.26957 0.27112 0.27447 0.28189 0.29153 0.29800 0.29895 0.31030 0.31131 0.32678 0.32929 0.33841 0.34227 0.35317 0.35791 0.36318 0.36794 0.37443 0.37603 0.38112 0.38182 0.39006 0.39848 0.40122 0.40906 0.41295 0.41890 0.42907 0.43462 0.44643 0.44926 0.45887 0.46485 0.47675 0.48685 0.49737 0.50765 0.51167 0.52111 0.53023 0.55123 0.55540 0.55960 0.57358 0.59756 0.60130 0.61021 0.62173 0.62438 0.62999 0.63261 0.64466 0.67223 0.67783 0.69224 0.71513 0.72706 0.73905 0.75716 0.79072 0.81514 0.83191 0.85136 0.87160 0.88357 0.90025 0.90723 0.90979 0.91578 0.92523 0.93353 0.94235 0.95898 0.97289 0.98314 0.99725 1.00909 1.01964 1.03819 1.05862 1.08630 1.09105 1.09948 1.10900 1.12720 1.12975 1.14020 1.15076 1.15491 1.16399 1.17323 1.17645 1.20151 1.21470 1.23706 1.24363 1.25543 1.27910 1.29361 1.32748 1.37126 1.40025 1.47504 1.50225 1.56620 1.74242 1.77578 22.30897 22.35022 22.52627 22.53657 22.55429 22.55786 22.56381 22.57132 22.61051 22.63754 22.67020 22.68037 22.68701 22.69498 22.73049 22.78262 22.80048 31.52062 41.56099 41.57916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O 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 H H -0.308321 -0.308341 -0.340821 -0.223864 -0.633737 0.415800 0.512638 -0.003901 -0.393554 0.217010 -0.641130 -0.399573 -0.425713 -0.233589 -0.373376 -0.236334 -0.234959 -0.250049 -0.539924 -0.529501 0.258376 0.192368 0.240321 0.253006 0.269232 0.198157 0.215741 0.244343 0.249143 0.229274 0.224847 0.248297 0.227039 0.224021 0.228463 0.219179 0.251711 0.257449 0.219626 0.226857 0.253787 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 O O N C C C C C C C C C C C C C C C C C -0.308321 -0.308341 -0.087815 0.034512 -0.201048 0.415800 0.512638 -0.003901 -0.124322 0.217010 0.017111 -0.150429 -0.196439 -0.008742 -0.125080 -0.009294 -0.010939 -0.021586 0.188415 0.170770 0.00000 1.26715774e-01 5.89017350e-02 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