Gaussian 09 GINC-KIMIK2131 CBGUSER 000030167 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 220.18459999999993 0 1 AuxInfo=1/0/N:16,13,9,17,18,6,14,15,4,8,5,11,10,7,12,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:40NNCCCCC3CCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s1;s8;s7;s2s7;s2s10;s9;s10;s12;s13;s14;s15s17;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14593.inp" -scrdir="/scratch/" chk=000030167.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000030167 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 3 5 8 11 12 33 4 7 19 6 20 21 6 22 23 24 25 10 11 9 26 27 13 28 29 12 14 30 15 16 31 32 17 34 18 35 36 37 38 18 39 40 1.4764 1.4637 1.4576 1.369 1.3767 1.0106 1.538 1.5068 1.0981 1.522 1.0974 1.095 1.5156 1.094 1.0974 1.0972 1.0939 1.4228 1.3755 1.525 1.0981 1.0971 1.5304 1.0962 1.0977 1.3965 1.409 1.0814 1.3993 1.5207 1.0962 1.0961 1.3996 1.0861 1.3978 1.0848 1.0946 1.0946 1.0946 1.3935 1.0868 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 5 11 11 12 1 1 1 4 4 7 3 3 3 6 6 20 1 1 1 6 6 22 4 4 4 5 5 24 3 3 10 1 1 1 9 9 26 8 8 8 13 13 28 7 7 12 2 2 7 2 2 10 9 9 9 16 16 31 10 10 17 12 12 18 13 13 13 36 36 37 14 14 18 15 15 17 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 8 8 12 33 33 4 7 19 7 19 19 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 10 11 11 9 26 27 26 27 27 13 28 29 28 29 29 12 14 14 7 30 30 10 15 15 16 31 32 31 32 32 17 34 34 18 35 35 36 37 38 37 38 38 18 39 39 17 40 40 106.4592 113.3249 112.0292 110.1724 124.9556 124.872 105.0341 110.262 110.4882 113.5175 107.4127 109.9946 105.0342 109.3938 114.5308 109.1489 111.1067 107.5402 102.0389 112.8929 112.0823 110.2432 110.1808 109.2223 103.4651 109.8837 112.2226 110.4786 112.5775 108.1737 126.5498 125.703 107.7473 112.4266 110.8709 109.2629 109.5009 107.9307 106.6388 112.5967 110.7303 109.3777 107.716 109.2744 106.9738 107.0467 134.1777 118.7755 107.9178 120.3724 131.7097 107.1157 130.225 122.6592 111.4118 109.8202 109.8118 109.0716 109.3675 107.2618 119.1941 121.1249 119.681 117.5538 121.4686 120.9776 111.0139 110.2406 111.0251 108.0723 108.3141 108.0676 120.7807 119.5242 119.6951 121.0366 119.4056 119.5579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 12 12 33 33 11 11 33 33 1 1 1 7 7 7 19 19 19 1 1 4 4 19 19 3 3 3 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 3 3 11 11 3 3 10 10 1 1 1 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 14 14 7 7 12 12 2 2 10 10 9 9 9 31 31 31 32 32 32 10 10 34 34 12 12 35 35 14 14 39 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 4 7 19 4 7 19 6 22 23 6 22 23 9 26 27 9 26 27 7 30 7 30 10 15 10 15 6 20 21 6 20 21 6 20 21 10 11 10 11 10 11 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 12 14 12 14 2 30 2 30 13 28 29 13 28 29 13 28 29 16 31 32 16 31 32 16 31 32 2 15 2 15 17 34 17 34 18 35 18 35 36 37 38 36 37 38 36 37 38 18 39 18 39 17 40 17 40 15 40 15 40 26.457 149.1118 -89.0829 150.0509 -87.2943 34.511 -41.627 -159.9273 76.2249 -166.0237 75.676 -48.1718 176.4466 -60.607 56.6423 -63.0684 59.8781 177.1274 -0.0081 -179.9555 179.9835 0.0361 0.0026 -179.9935 -179.989 0.0149 -0.7329 -117.7742 121.4377 -121.2604 121.6982 0.9102 116.9165 -0.1248 -120.9129 121.8465 -58.1785 -120.6244 59.3507 -0.2507 179.7244 -23.9278 94.0514 -145.5478 93.2807 -148.7402 -28.3393 -148.2946 -30.3154 90.0854 39.9452 -77.6187 161.3265 160.117 42.5531 -78.5017 -79.2587 163.1774 42.1226 179.9701 -0.0224 -0.0087 179.9988 -179.9687 -0.0296 0.0102 179.9494 -178.878 60.4624 -57.1834 57.4096 -63.2499 179.1043 -58.3033 -178.9628 63.3914 177.5304 56.5726 -61.1448 -60.0958 178.9464 61.2291 55.7771 -65.1807 177.1019 0.0037 -179.9998 179.9976 -0.0059 179.9919 -0.0427 0.0001 179.9655 179.9978 -0.0048 0.0022 179.9996 60.2477 179.9726 -60.3012 -178.3577 -58.6328 61.0934 -61.3356 58.3893 178.1155 0.0094 179.9868 -179.9566 0.0209 0.0074 -179.9969 -179.99 0.0057 -0.0134 179.991 -179.9908 0.0136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 240 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 40 40 40 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= 58414 LenC2= 10455 LenP2D= 33663. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.99D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00261 0.00313 0.00328 0.00403 0.00591 0.00626 0.01428 0.01683 0.01733 0.01965 0.02020 0.02050 0.02074 0.02106 0.02128 0.02137 0.02151 0.02293 0.02478 0.02719 0.03384 0.03560 0.03593 0.04153 0.04247 0.04728 0.04814 0.04879 0.04946 0.05114 0.05335 0.05543 0.05601 0.05618 0.05766 0.06322 0.06555 0.06736 0.06922 0.07298 0.08175 0.08260 0.08393 0.09160 0.09382 0.10639 0.12146 0.12246 0.12788 0.13798 0.15592 0.15896 0.15951 0.15994 0.15996 0.16001 0.16003 0.16024 0.16062 0.16651 0.18227 0.19114 0.21536 0.21893 0.22004 0.22323 0.22507 0.22728 0.24216 0.24753 0.25471 0.26940 0.28017 0.29167 0.29505 0.29914 0.30540 0.31856 0.32913 0.33517 0.33663 0.33926 0.33944 0.34027 0.34062 0.34092 0.34115 0.34138 0.34183 0.34246 0.34282 0.34287 0.34444 0.34560 0.34690 0.34966 0.35167 0.35283 0.35306 0.35450 0.35946 0.37019 0.38641 0.39964 0.41422 0.44008 0.45426 0.45827 0.45908 0.46320 0.47513 0.49724 0.50375 RFO step: Lambda=-1.14061856D-08. 1 2 3 0.00144106 0.00000121 0.00000000 0.00000068 0.00000017 0.00000017 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 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.83335 2.80309 2.79369 2.65562 2.64564 1.92212 2.97436 2.85546 2.11738 2.93839 2.08846 2.08293 2.91225 2.08650 2.12011 2.08684 2.08628 2.74671 2.63315 2.91372 2.12299 2.09233 2.92149 2.09512 2.09449 2.72576 2.68528 2.05477 2.66903 2.91762 2.09609 2.09646 2.66194 2.07136 2.66490 2.07130 2.09100 2.08927 2.09077 2.69652 2.07088 2.07093 1.87277 1.98355 2.02080 1.90671 2.18697 2.18937 1.82869 1.94838 1.92120 1.99734 1.88248 1.88425 1.83486 1.91769 1.94170 1.93052 1.96023 1.87928 1.79306 1.93728 1.95545 1.96906 1.92841 1.88135 1.80047 1.92722 1.96882 1.91012 1.96526 1.89076 2.21182 2.20772 1.86309 1.97550 1.93859 1.87595 1.90534 1.90093 1.86366 1.96182 1.92230 1.89572 1.90117 1.91804 1.86219 1.87493 2.33467 2.07358 1.91294 2.13462 2.23562 1.86712 2.27971 2.13636 1.96806 1.90648 1.90799 1.91220 1.91090 1.85477 2.07781 2.10507 2.10030 2.05014 2.12407 2.10898 1.93678 1.94612 1.93721 1.88136 1.87776 1.88185 2.11374 2.09062 2.07882 2.11473 2.08476 2.08369 0.42757 2.59870 -1.59224 2.68476 -1.42729 0.66496 -0.70266 -2.81169 1.36726 -2.93846 1.23569 -0.86855 2.95058 -1.18202 0.85079 -1.15274 0.99784 3.03065 0.00096 3.13761 -3.12331 0.01334 -0.00013 -3.14129 3.12411 -0.01705 0.01384 -2.06388 2.13987 -2.12583 2.07963 0.00020 2.06035 -0.01737 -2.09681 2.81330 -0.36923 -1.39659 1.70406 0.69943 -2.48310 -0.42424 1.61533 -2.54946 1.64487 -2.59874 -0.48034 -2.53817 -0.49860 1.61980 0.68453 -1.36711 2.81214 2.77161 0.71997 -1.38396 -1.40426 2.82729 0.72335 3.10849 -0.03240 0.00127 -3.13962 -3.10870 0.03820 -0.00137 -3.13765 -3.06955 1.09022 -0.94335 1.04482 -1.07860 -3.11217 -0.98404 -3.10745 1.14216 -3.12954 1.02315 -0.99962 -0.99413 -3.12462 1.13579 1.04019 -1.09030 -3.11308 -0.00070 3.14050 3.14031 -0.00167 -3.13995 0.00449 0.00240 -3.13633 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0.00016 0.00017 0.00016 0.00017 0.00018 0.00017 -0.00009 -0.00009 0.00003 0.00004 0.00004 0.00004 -0.00003 -0.00003 0.00003 0.00003 0.00003 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 -0.00009 0.00005 0.00009 0.00000 0.00000 0.00004 0.00001 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00019 0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00006 -0.00001 -0.00002 0.00004 -0.00002 0.00005 0.00007 -0.00002 -0.00011 0.00009 -0.00006 0.00003 0.00000 -0.00009 -0.00010 0.00012 0.00005 0.00002 0.00015 -0.00009 0.00000 -0.00002 -0.00005 0.00001 0.00002 -0.00003 0.00001 -0.00007 -0.00003 0.00003 0.00003 0.00005 0.00000 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00147 0.00147 0.00152 0.00125 0.00126 0.00131 -0.00061 -0.00071 -0.00060 -0.00042 -0.00052 -0.00041 0.00010 0.00005 0.00005 -0.00021 -0.00025 -0.00025 0.00020 -0.00007 -0.00020 -0.00046 -0.00008 0.00002 0.00031 0.00042 -0.00174 -0.00188 -0.00183 -0.00172 -0.00185 -0.00181 -0.00180 -0.00193 -0.00189 -0.00107 -0.00111 -0.00112 -0.00116 -0.00108 -0.00112 0.00138 0.00139 0.00134 0.00144 0.00145 0.00140 0.00151 0.00152 0.00147 -0.00051 -0.00047 -0.00044 -0.00055 -0.00051 -0.00048 -0.00041 -0.00038 -0.00034 0.00015 0.00001 0.00018 0.00004 -0.00020 0.00008 -0.00023 0.00006 0.00007 0.00006 0.00008 0.00014 0.00013 0.00015 0.00009 0.00008 0.00011 0.00012 0.00010 0.00011 0.00010 0.00008 0.00009 0.00014 0.00012 0.00013 -0.00006 -0.00015 0.00005 -0.00004 0.00029 0.00011 0.00014 -0.00004 -0.00017 -0.00007 -0.00006 0.00005 0.00022 0.00023 0.00023 0.00023 0.00024 0.00023 0.00023 0.00024 0.00024 -0.00014 -0.00013 0.00004 0.00005 0.00005 0.00006 -0.00005 -0.00005 0.00005 0.00004 0.00004 0.00003 2.83332 2.80311 2.79371 2.65562 2.64565 1.92213 2.97439 2.85537 2.11743 2.93847 2.08846 2.08293 2.91229 2.08651 2.12014 2.08686 2.08628 2.74672 2.63316 2.91374 2.12301 2.09234 2.92149 2.09514 2.09450 2.72578 2.68528 2.05478 2.66903 2.91763 2.09609 2.09647 2.66193 2.07136 2.66489 2.07131 2.09101 2.08928 2.09078 2.69653 2.07088 2.07094 1.87258 1.98356 2.02074 1.90671 2.18698 2.18937 1.82863 1.94838 1.92118 1.99738 1.88247 1.88431 1.83493 1.91767 1.94158 1.93061 1.96017 1.87931 1.79306 1.93719 1.95535 1.96918 1.92846 1.88136 1.80062 1.92713 1.96882 1.91009 1.96521 1.89077 2.21183 2.20769 1.86309 1.97543 1.93856 1.87598 1.90537 1.90098 1.86367 1.96184 1.92226 1.89568 1.90119 1.91806 1.86220 1.87492 2.33469 2.07358 1.91293 2.13459 2.23565 1.86712 2.27970 2.13636 1.96807 1.90647 1.90798 1.91221 1.91089 1.85476 2.07781 2.10506 2.10031 2.05014 2.12407 2.10897 1.93678 1.94613 1.93720 1.88136 1.87776 1.88186 2.11374 2.09063 2.07881 2.11473 2.08476 2.08369 0.42904 2.60017 -1.59071 2.68601 -1.42603 0.66626 -0.70327 -2.81240 1.36665 -2.93888 1.23517 -0.86896 2.95068 -1.18197 0.85085 -1.15295 0.99759 3.03040 0.00116 3.13754 -3.12351 0.01288 -0.00021 -3.14126 3.12442 -0.01663 0.01210 -2.06576 2.13803 -2.12755 2.07778 -0.00161 2.05855 -0.01930 -2.09870 2.81223 -0.37034 -1.39771 1.70291 0.69835 -2.48422 -0.42286 1.61672 -2.54812 1.64632 -2.59728 -0.47894 -2.53666 -0.49707 1.62127 0.68402 -1.36758 2.81171 2.77106 0.71946 -1.38444 -1.40467 2.82691 0.72301 3.10864 -0.03239 0.00144 -3.13958 -3.10890 0.03829 -0.00160 -3.13760 -3.06948 1.09028 -0.94327 1.04496 -1.07847 -3.11201 -0.98394 -3.10737 1.14227 -3.12942 1.02326 -0.99951 -0.99403 -3.12454 1.13588 1.04033 -1.09018 -3.11295 -0.00076 3.14035 3.14037 -0.00171 -3.13967 0.00460 0.00254 -3.13638 3.14115 -0.00146 0.00017 3.14074 1.04444 -3.14116 -1.04266 -3.11148 -1.01389 1.08461 -1.08383 1.01376 3.11226 -0.00193 3.14053 3.13700 -0.00373 0.00052 3.14110 -3.14007 0.00052 0.00037 -3.14022 3.14110 0.00052 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.007085 0.001441 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.599443e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 3 5 8 11 12 33 4 7 19 6 20 21 6 22 23 24 25 10 11 9 26 27 13 28 29 12 14 30 15 16 31 32 17 34 18 35 36 37 38 18 39 40 1.4993 1.4833 1.4784 1.4053 1.4 1.0171 1.574 1.511 1.1205 1.5549 1.1052 1.1022 1.5411 1.1041 1.1219 1.1043 1.104 1.4535 1.3934 1.5419 1.1234 1.1072 1.546 1.1087 1.1084 1.4424 1.421 1.0873 1.4124 1.5439 1.1092 1.1094 1.4086 1.0961 1.4102 1.0961 1.1065 1.1056 1.1064 1.4269 1.0959 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 3 3 5 11 11 12 1 1 1 4 4 7 3 3 3 6 6 20 1 1 1 6 6 22 4 4 4 5 5 24 3 3 10 1 1 1 9 9 26 8 8 8 13 13 28 7 7 12 2 2 7 2 2 10 9 9 9 16 16 31 10 10 17 12 12 18 13 13 13 36 36 37 14 14 18 15 15 17 1 1 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 5 8 8 12 33 33 4 7 19 7 19 19 6 20 21 20 21 21 6 22 23 22 23 23 5 24 25 24 25 25 10 11 11 9 26 27 26 27 27 13 28 29 28 29 29 12 14 14 7 30 30 10 15 15 16 31 32 31 32 32 17 34 34 18 35 35 36 37 38 37 38 38 18 39 39 17 40 40 107.302 113.6489 115.783 109.2463 125.3041 125.4415 104.7762 111.6342 110.0766 114.4394 107.8584 107.9598 105.1297 109.8755 111.251 110.6104 112.3127 107.6748 102.7347 110.998 112.0391 112.8189 110.4899 107.7932 103.1594 110.4215 112.8052 109.4417 112.6009 108.3327 126.7278 126.493 106.7469 113.1876 111.073 107.4843 109.1681 108.9152 106.78 112.4042 110.1395 108.6166 108.9291 109.8955 106.6957 107.4258 133.7667 118.8075 109.6032 122.3044 128.0917 106.9778 130.6176 122.4046 112.7617 109.2331 109.3199 109.5608 109.4862 106.2702 119.05 120.6115 120.3383 117.4642 121.7001 120.8357 110.9694 111.5047 110.9939 107.7938 107.5876 107.8223 121.1084 119.784 119.1076 121.1653 119.4481 119.3866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 5 5 5 8 8 8 3 3 3 8 8 8 3 3 3 5 5 5 12 12 33 33 11 11 33 33 1 1 1 7 7 7 19 19 19 1 1 4 4 19 19 3 3 3 20 20 20 21 21 21 1 1 1 22 22 22 23 23 23 3 3 11 11 3 3 10 10 1 1 1 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 7 7 14 14 7 7 12 12 2 2 10 10 9 9 9 31 31 31 32 32 32 10 10 34 34 12 12 35 35 14 14 39 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 3 3 3 3 3 3 5 5 5 5 5 5 8 8 8 8 8 8 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 10 10 10 10 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 4 7 19 4 7 19 6 22 23 6 22 23 9 26 27 9 26 27 7 30 7 30 10 15 10 15 6 20 21 6 20 21 6 20 21 10 11 10 11 10 11 5 24 25 5 24 25 5 24 25 4 24 25 4 24 25 4 24 25 12 14 12 14 2 30 2 30 13 28 29 13 28 29 13 28 29 16 31 32 16 31 32 16 31 32 2 15 2 15 17 34 17 34 18 35 18 35 36 37 38 36 37 38 36 37 38 18 39 18 39 17 40 17 40 15 40 15 24.4979 148.8947 -91.2286 153.8256 -81.7776 38.0991 -40.2592 -161.0979 78.338 -168.3614 70.7999 -49.7642 169.0559 -67.7247 48.7468 -66.0472 57.1722 173.6437 0.055 179.7718 -178.9525 0.7644 -0.0075 -179.9824 178.9982 -0.9767 0.793 -118.2517 122.6052 -121.801 119.1542 0.0112 118.0493 -0.9955 -120.1385 161.1902 -21.1555 -80.0187 97.6356 40.0745 -142.2711 -24.3074 92.5515 -146.0733 94.2443 -148.8967 -27.5215 -145.4264 -28.5674 92.8078 39.2204 -78.3297 161.1239 158.8014 41.2512 -79.2952 -80.4583 161.9916 41.4452 178.1035 -1.8562 0.0726 -179.8871 -178.1153 2.1888 -0.0784 -179.7743 -175.8721 62.465 -54.0498 59.8637 -61.7993 -178.3141 -56.3811 -178.0441 65.4411 -179.3093 58.6224 -57.2743 -56.9593 -179.0275 65.0757 59.5987 -62.4695 -178.3662 -0.0401 179.9374 179.9268 -0.0958 -179.9062 0.2575 0.1376 -179.6986 179.9844 -0.08 0.0128 179.9484 59.829 -179.9886 -59.7532 -178.2876 -58.1051 62.1303 -62.1123 58.0702 178.3056 -0.1022 179.9468 179.7346 -0.2164 0.0265 179.9683 -179.9097 0.0321 0.0185 -179.9234 179.9698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.18459999999993 AuxInfo=1/0/N:16,13,9,17,18,6,14,15,4,8,5,11,10,7,12,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:40NNCCCCC3CCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s1;s8;s7;s2s7;s2s10;s9;s10;s12;s13;s14;s15s17;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.289344 0.000000 1.476394 3.680075 0.000000 2.392308 4.397348 1.537986 0.000000 1.463704 5.489448 2.355150 2.384896 0.000000 2.316236 5.244895 2.428197 1.521965 1.515619 0.000000 2.447673 2.219191 1.506819 2.546642 3.632713 3.549453 0.000000 1.457611 4.941406 2.451228 3.668471 2.422299 3.650046 3.200560 0.000000 2.479210 5.920759 3.811248 4.822888 2.965729 4.376642 4.483951 1.525046 0.000000 3.620180 2.230948 2.616893 3.707443 4.882106 4.883563 1.422754 3.959757 5.301807 0.000000 3.080821 1.369036 2.565431 3.189917 4.172178 3.896685 1.375462 3.980445 4.965306 2.260343 0.000000 4.566637 1.376700 3.732332 4.665990 5.863383 5.752986 2.267011 4.958005 6.119596 1.396495 2.251547 0.000000 3.839644 6.895950 4.991879 6.147694 4.374159 5.825540 5.555899 2.541939 1.530395 6.089839 6.128747 6.896618 0.000000 4.358948 3.557599 3.308082 4.422749 5.550936 5.688935 2.608393 4.379215 5.797125 1.409034 3.655083 2.414541 6.332661 0.000000 5.871278 2.518255 5.016258 5.966009 7.199825 7.121765 3.611294 6.088616 7.230901 2.453041 3.621458 1.399330 7.821404 2.830485 0.000000 4.999134 7.994743 6.295521 7.334706 5.328276 6.782664 6.837421 3.886765 2.520705 7.450791 7.226388 8.138950 1.520722 7.787976 9.062519 0.000000 5.694469 4.121519 4.687861 5.760953 6.933319 7.057214 3.812322 5.608286 6.945539 2.422441 4.612522 2.763975 7.313524 1.399628 2.429887 8.736516 0.000000 6.326042 3.722899 5.381063 6.407588 7.641470 7.668773 4.193623 6.343530 7.576952 2.800251 4.597061 2.391975 7.989900 2.428411 1.397793 9.320532 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8.184636 7.894717 4.527740 7.281033 8.302056 3.499862 4.225731 2.196182 8.908521 3.980583 1.096085 10.104933 3.467214 2.185099 6.283890 7.262426 6.182110 8.862263 8.815617 7.762068 8.825323 7.878730 6.434610 9.195103 7.974328 5.091230 8.211571 9.370399 2.880367 5.076599 0.000000 5.274832 8.262709 6.658518 7.600989 5.428767 6.905170 7.295617 4.268077 2.839202 8.543252 7.133394 9.064523 2.197922 9.452991 10.345278 1.106512 10.673680 11.075661 6.810700 8.130159 8.439001 4.834209 5.482617 7.083656 7.486281 4.450447 4.783877 2.598395 3.188698 6.464419 3.108199 2.546872 8.590047 9.342750 10.873055 0.000000 6.027009 8.302912 7.239032 8.434389 6.543026 8.011678 7.619562 4.764178 3.537266 8.688809 7.383502 9.059675 2.203984 9.577007 10.210125 1.105594 10.658684 10.945721 7.274947 8.963484 9.223834 6.142483 6.604748 8.207001 8.719529 4.929742 4.900184 3.805023 3.835993 6.817780 2.529729 2.528454 8.546071 9.570521 10.653168 1.787288 0.000000 5.247306 7.331043 6.570525 7.664018 5.770231 7.110982 6.843972 4.275225 2.838931 8.037874 6.376027 8.286089 2.198136 9.111084 9.510230 1.106385 10.224129 10.402563 6.876628 8.366208 8.333653 5.224706 6.113980 7.092549 7.884278 4.813465 4.456143 3.144551 2.637180 5.625185 2.548315 3.107788 7.479158 9.209876 9.886956 1.785578 1.787511 0.000000 6.894942 5.272929 5.475989 5.862445 7.803824 7.407453 4.791605 7.281410 8.756613 3.434533 5.695408 3.895852 9.388993 2.172269 3.452331 10.886986 1.095860 2.181378 5.090948 5.680335 5.561903 8.825554 7.930222 7.825378 7.992555 7.286440 6.702540 9.421420 8.950306 6.774027 8.938962 9.368236 6.027995 2.506649 4.357651 11.445229 11.424833 11.095957 0.000000 7.789662 4.700181 6.539283 7.099481 8.922732 8.535058 5.353790 8.142177 9.432878 3.931631 5.684074 3.411018 10.005173 3.452407 2.170075 11.383565 2.184447 1.095892 6.468136 7.265303 6.594079 9.805287 9.305736 8.668296 9.298746 8.435489 7.356217 10.256923 9.367712 6.729327 9.362897 10.214184 5.076984 4.354181 2.510845 12.093723 11.888947 11.380892 2.497775 0.000000 0.6527309 0.2134297 0.1824658 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= 219 219 220 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 58414 LenC2= 10353 LenP2D= 33197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -731.007946557368 -731.117971543295 -0.110024985926 -731.338863371884 -0.220891828589 -731.351047145440 -0.012183773557 -731.380246762481 -0.029199617041 -731.381024596009 -0.000777833527 -731.381075248760 -0.000050652751 -731.381089715186 -0.000014466427 -731.381085816684 0.000003898503 -731.381085576844 0.000000239839 -731.381086180519 -0.000000603674 -731.381086245920 -0.000000065402 -731.381086258537 -0.000000012616 -731.381086259208 -0.000000000671 -731.381086259307 -0.000000000099 -731.381086259334 -0.000000000027 -731.381086259 16 7.287915608532e+02 -4.298392008826e+03 1.538811838183e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.39209279e-02 3.43543757e-01 -5.03377148e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011496287 -0.003143389 -0.003367228 -0.019508450 -0.002678850 -0.026484360 -0.016474577 -0.000529318 -0.013750034 -0.003816632 0.012184990 0.009014156 0.003071509 0.010315888 -0.011199693 0.005118814 0.013976993 -0.003634155 0.024623121 0.007237673 0.021885085 -0.001990812 -0.008195774 -0.012673640 0.000936956 -0.003940456 0.001949248 0.008058921 -0.001881458 0.022397752 0.011551050 0.009532114 -0.005603872 -0.022718288 -0.008951816 -0.015293118 -0.001935984 0.002972962 -0.002078457 0.001443226 -0.001765609 0.007758694 -0.004577318 -0.001398373 -0.004673219 0.002998915 -0.005203254 0.000800198 0.012834767 0.001949906 0.017397653 -0.016033347 -0.005168344 -0.014129380 -0.002858458 -0.007409411 0.009851264 -0.002736612 0.002220686 0.005071905 -0.005763141 -0.001398239 -0.001071979 0.005808411 -0.004606473 -0.002079836 0.006378335 -0.001797927 0.013648060 0.002252039 0.000223600 -0.005254768 0.003998834 0.005880385 0.001783903 0.002696559 -0.000769913 0.015897736 -0.006604796 -0.002893491 -0.001395794 0.005016764 0.005668332 0.000883040 -0.001861883 0.001457690 -0.006149786 0.005376973 0.001896662 -0.000087927 -0.006798051 -0.004666348 0.000175957 -0.000009138 -0.000537615 0.008292818 -0.002784201 -0.000096199 -0.005610459 0.004400177 0.001208662 0.005020521 -0.004997031 -0.001115455 -0.005916280 0.006324672 0.004125412 0.000288877 0.004075341 -0.006897959 0.000373534 -0.000368688 0.000047679 -0.007305343 -0.001422537 -0.002654707 0.005256223 -0.005201727 -0.003199257 0.000012706 0.026484360 0.008255909 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -731.398221662537 -731.398255268640 -0.000033606103 -731.398386036464 -0.000130767824 -731.398386051016 -0.000000014552 -731.398386415048 -0.000000364033 -731.398386511908 -0.000000096859 -731.398386558010 -0.000000046103 -731.398386558843 -0.000000000833 -731.398386558885 -0.000000000041 -731.398386558879 0.000000000005 -731.398386559 10 7.275082026609e+02 -4.250917467535e+03 1.515841251857e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323400094. IVT= 172294 IEndB= 172294 NGot= 4160749568 MDV= 3843044675 LenX= 3843044675 LenY= 3842994058 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= 25200 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 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 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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 H 1S 2S 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 39 H 1S 2S 40 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 1 N 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 H 1S|2S|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|39 H 1S|2S|40 H 1S|2S 1.15943 0.83080 0.82898 0.79195 0.89033 0.90464 1.20904 0.07574 0.05010 0.40170 1.15912 0.83117 0.82459 0.72793 0.98973 1.13528 0.99682 0.15272 0.42788 0.17069 1.17437 0.81396 0.72503 0.65439 0.80718 0.88745 0.89498 -0.00725 0.04593 0.15940 1.17432 0.81417 0.72517 0.64184 0.89366 0.83804 0.91886 0.15937 0.09619 0.21147 1.17435 0.81420 0.73323 0.61812 0.89090 0.81546 0.91896 0.14173 0.06073 0.19417 1.17430 0.81421 0.72558 0.62618 0.84404 0.89003 0.92282 0.08389 0.16012 0.22311 1.17430 0.81390 0.74686 0.39552 0.88860 0.83903 0.89010 -0.18058 0.20984 -0.13589 1.17434 0.81419 0.73162 0.63319 0.90291 0.81901 0.90742 0.10778 0.07905 0.18517 1.17430 0.81421 0.72549 0.61325 0.88336 0.87330 0.90033 0.11382 0.10629 0.17508 1.17430 0.81381 0.74692 0.49810 0.89808 0.81851 0.90984 -0.06316 0.18261 -0.07168 1.17436 0.81410 0.75072 0.53877 0.84186 0.81952 0.93097 0.14519 0.24246 0.15819 1.17433 0.81395 0.75944 0.31047 0.91061 0.84391 0.83758 -0.07864 0.17241 0.01506 1.17430 0.81429 0.72339 0.61082 0.87960 0.87058 0.90025 0.09905 0.12040 0.15270 1.17437 0.81402 0.74919 0.55691 0.90766 0.78880 0.91907 0.11462 0.24072 0.15141 1.17433 0.81416 0.74542 0.53212 0.89517 0.80997 0.92600 0.07631 0.24872 0.13653 1.17426 0.81436 0.72504 0.68441 0.88229 0.91538 0.90092 0.16768 0.22584 0.20458 1.17440 0.81416 0.75134 0.52214 0.90107 0.78983 0.91693 0.04397 0.22377 0.11925 1.17441 0.81419 0.75327 0.52525 0.91795 0.78761 0.89636 0.14222 0.23547 -0.02595 0.51547 0.28232 0.51646 0.27410 0.51417 0.25072 0.51825 0.25751 0.51198 0.31846 0.51400 0.26462 0.51438 0.27281 0.51102 0.31579 0.51515 0.26344 0.51551 0.28620 0.51192 0.28858 0.51114 0.20398 0.51390 0.29196 0.51379 0.29400 0.49466 0.20480 0.51650 0.25346 0.51527 0.26002 0.51090 0.28029 0.51141 0.27290 0.51099 0.27889 0.51653 0.26581 0.51637 0.26464 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.142703 -0.415926 -0.155449 -0.473091 -0.361846 -0.464289 0.358317 -0.354673 -0.379413 0.092671 -0.416149 0.240884 -0.345379 -0.416768 -0.358725 -0.694762 -0.256848 -0.220778 0.202215 0.209433 0.235115 0.224243 0.169560 0.221380 0.212809 0.173186 0.221412 0.198292 0.199502 0.284880 0.194134 0.192208 0.300542 0.230035 0.224709 0.208813 0.215690 0.210123 0.217654 0.218991 0.00000 3.24576696e-01 -4.36230419e-02 -4.87663731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8250 -0.1109 -1.2395 1.4931 -106.5825 -110.7048 -97.5516 3.4736 5.3630 4.8265 -1.6362 -5.7585 7.3947 3.4736 5.3630 4.8265 -65.0167 24.8980 -33.0772 -2.3252 -9.4628 -7.5400 -40.5287 0.3698 -5.4837 -8.5713 -6006.6958 -1642.9427 -719.3666 316.1453 204.5385 168.4833 -209.4244 205.8624 -182.5995 -1329.9668 -1099.7735 -415.2385 -55.8690 80.5761 84.4125 0 -731.3983866 6.749E-9 1.006E-5 -1.2164908,-4.2813155,5.4978063,2.5825477,3.9872553,3.5883825 C01 [X(C16H22N2)] 0.3245767 -0.043623 -0.4876637 @ -0.000003118 -0.000005544 -0.000015578 0.000015493 -0.000049346 0.000008835 -0.000028422 -0.000015829 0.000005729 -0.000010298 0.000020952 -0.000018583 0.000017733 0.000038043 0.000000245 -0.000001483 -0.000001761 0.000018089 0.000034899 -0.000001834 -0.000005004 -0.000002642 -0.000006270 -0.000005767 0.000005768 -0.000001520 -0.000008450 -0.000008155 0.000008822 0.000018353 -0.000005191 0.000028162 -0.000000423 -0.000012488 0.000006415 -0.000002591 -0.000002750 0.000003375 -0.000005029 -0.000005609 0.000011484 -0.000001101 0.000002905 0.000000024 0.000010715 0.000004912 0.000001892 -0.000001128 0.000008087 -0.000007556 0.000005523 0.000003306 -0.000004588 -0.000000690 0.000005581 -0.000001536 0.000004389 0.000005582 -0.000003145 0.000005569 -0.000003725 -0.000005054 -0.000001924 0.000002078 -0.000014508 -0.000008252 -0.000000058 -0.000005160 0.000004920 -0.000009367 -0.000004309 -0.000013160 -0.000001501 -0.000003114 -0.000001689 0.000000903 0.000005081 0.000005095 -0.000004332 -0.000003516 0.000001161 -0.000001139 0.000007898 0.000001007 -0.000004031 0.000002878 -0.000002607 -0.000000537 -0.000003924 0.000000412 0.000000012 -0.000000308 -0.000000270 0.000002101 0.000003594 0.000002318 -0.000007870 0.000012273 -0.000004765 0.000003234 -0.000001838 0.000001071 -0.000002738 -0.000006751 0.000003313 0.000003072 0.000004263 -0.000001938 0.000001967 -0.000001836 -0.000003046 -0.000001685 0.000003683 -0.000006223 0.000000454 -0.000005154 0.000005999 -0.000000947 -0.000004438 0.000005473 220.18459999999993 AuxInfo=1/0/N:16,13,9,17,18,6,14,15,4,8,5,11,10,7,12,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:40NNCCCCC3CCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s1;s8;s7;s2s7;s2s10;s9;s10;s12;s13;s14;s15s17;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000030167 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H22N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.18459999999993 0 1 AuxInfo=1/0/N:16,13,9,17,18,6,14,15,4,8,5,11,10,7,12,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:40NNCCCCC3CCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s1;s8;s7;s2s7;s2s10;s9;s10;s12;s13;s14;s15s17;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17234.inp" -scrdir="/scratch/" chk=000030167-Freq.chk nprocshared=8 mem=31GB #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 000030167 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000216 0.000058 0.093787 0.027369 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.503376e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1276.1696302154 224 520 224 66 66 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 40 40 40 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 0 220.18459999999993 AuxInfo=1/0/N:16,13,9,17,18,6,14,15,4,8,5,11,10,7,12,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:40NNCCCCC3CCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s1;s8;s7;s2s7;s2s10;s9;s10;s12;s13;s14;s15s17;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311923 0.000000 1.499341 3.752328 0.000000 2.434983 4.637100 1.573962 0.000000 1.483330 5.588480 2.402328 2.425665 0.000000 2.362848 5.470745 2.484496 1.554927 1.541095 0.000000 2.490345 2.286994 1.511044 2.593951 3.690921 3.620451 0.000000 1.478358 4.778196 2.492354 3.750777 2.508678 3.746050 3.206600 0.000000 2.521495 5.645897 3.864823 4.936383 3.116433 4.517875 4.466719 1.541873 0.000000 3.869896 2.284712 2.650046 3.467196 5.010737 4.780643 1.453496 4.414752 5.749937 0.000000 2.941407 1.405294 2.594069 3.560950 4.206703 4.208456 1.393402 3.546698 4.424910 2.285034 0.000000 4.765818 1.400011 3.804107 4.620628 6.008246 5.778076 2.334288 5.226477 6.356525 1.442411 2.287340 0.000000 3.889166 6.473362 5.045111 6.275758 4.554413 5.994446 5.502110 2.566029 1.545988 6.607548 5.437141 7.128054 0.000000 4.749005 3.620599 3.345364 3.909338 5.717518 5.405346 2.643717 5.233724 6.695357 1.420989 3.691306 2.464768 7.471330 0.000000 6.144265 2.555274 5.095636 5.815737 7.371142 7.071660 3.686941 6.538163 7.685268 2.501777 3.673964 1.412389 8.345605 2.884513 0.000000 5.093516 7.598347 6.390527 7.506879 5.548313 6.997839 6.830149 3.946637 2.573091 7.997266 6.580998 8.406657 1.543935 8.942042 9.631471 0.000000 6.108485 4.178075 4.733804 5.241348 7.115562 6.749169 3.857196 6.522402 7.950250 2.438724 4.653336 2.800226 8.624360 1.408639 2.471346 10.088331 0.000000 6.695703 3.768326 5.451284 6.053238 7.831878 7.472313 4.259551 7.080873 8.381554 2.835945 4.646456 2.412611 9.012369 2.469294 1.410203 10.397717 1.426936 0.000000 2.157975 4.374783 1.120467 2.194187 2.929724 3.208462 2.140752 2.614158 4.132752 2.832423 3.389699 4.153417 5.079842 3.114203 5.300750 6.532809 4.500853 5.418366 0.000000 3.169721 5.454741 2.209418 1.105168 2.969482 2.202050 3.315961 4.283513 5.557233 3.901761 4.474815 5.206340 6.797276 3.952873 6.272191 8.085609 5.249979 6.268334 2.293536 0.000000 3.211273 4.287658 2.224840 1.102238 3.348694 2.221289 2.621883 4.564735 5.719152 3.241860 3.432957 4.219324 7.075171 3.714810 5.320908 8.284835 4.902772 5.586966 2.943082 1.782141 0.000000 2.143158 6.118987 3.362876 3.405762 1.104129 2.216726 4.478337 2.879690 2.906568 5.876476 4.715923 6.731878 4.373139 6.704963 8.128443 5.089475 8.088143 8.710012 3.954043 4.014717 4.206606 0.000000 2.169764 6.367374 2.837676 2.846660 1.121912 2.200930 4.291297 2.748472 3.427064 5.473893 5.023462 6.619922 4.652848 5.955255 7.929222 5.693856 7.362399 8.231847 2.946907 2.983517 3.908248 1.798572 0.000000 2.750690 5.239840 3.007838 2.198995 2.174253 1.104308 3.777266 4.178496 4.741894 4.981181 4.020712 5.746291 6.276468 5.798583 7.050731 7.149494 7.073977 7.615755 3.946580 3.065922 2.412624 2.446939 3.093013 0.000000 3.343321 6.511202 3.411747 2.228765 2.213942 1.104013 4.619674 4.615778 5.320543 5.667926 5.286045 6.732235 6.765838 6.118089 7.971556 7.708349 7.439923 8.262580 3.939858 2.421637 2.818429 2.723683 2.469428 1.790331 0.000000 2.154529 5.590290 2.839481 3.987573 2.784429 4.065561 3.793746 1.123440 2.185633 4.823790 4.420154 5.817092 2.809961 5.369184 7.050661 4.240807 6.663671 7.398385 2.528354 4.236836 4.934167 3.284379 2.551737 4.731932 4.756604 0.000000 2.096434 4.083284 2.628436 4.125727 3.425778 4.436512 2.824007 1.107215 2.170283 3.844273 3.051216 4.495708 2.771729 4.722980 5.739306 4.219107 5.896133 6.326530 2.684464 4.687649 4.773742 3.864131 3.733553 4.781600 5.392890 1.790603 0.000000 2.810847 6.477231 4.250547 5.033896 2.835301 4.319802 5.111480 2.187174 1.108691 6.456529 5.169442 7.173248 2.175161 7.337786 8.536028 2.786318 8.657982 9.185424 4.526089 5.583962 5.896385 2.355847 3.013310 4.585473 4.945095 2.533974 3.093505 0.000000 2.722764 5.208792 4.070214 5.090490 3.416979 4.612326 4.403976 2.167241 1.108357 5.731089 4.030458 6.125574 2.187411 6.848676 7.467731 2.822119 8.055082 8.322888 4.581805 5.882475 5.707448 3.064848 4.021807 4.575605 5.501775 3.096098 2.523719 1.778681 0.000000 2.784920 2.188692 2.984784 3.869908 3.952258 4.107344 2.234562 3.370620 3.894586 3.349198 1.087339 3.318625 4.986951 4.735472 4.664116 5.951785 5.738364 5.709368 3.898012 4.887437 3.846618 4.214656 4.892008 3.746483 5.201952 4.400623 3.046654 4.592897 3.286680 0.000000 4.152099 5.955789 5.101527 6.491574 5.107103 6.432471 5.271333 2.796320 2.179488 6.225592 5.105061 6.591940 1.109201 7.112004 7.717825 2.181925 8.149984 8.418365 5.111638 7.047751 7.192410 5.064940 5.292014 6.672150 7.303718 3.149814 2.542208 3.090402 2.532087 4.748729 0.000000 4.188036 7.066163 5.215317 6.418974 4.721488 6.206788 5.844054 2.787097 2.180757 6.863669 6.020597 7.543297 1.109396 7.544276 8.721905 2.181108 8.705773 9.234116 5.024925 6.769148 7.314944 4.664422 4.554017 6.663800 6.875984 2.566804 3.079502 2.536842 3.099773 5.713839 1.774995 0.000000 5.069500 1.017142 4.682359 5.536139 6.335168 6.239926 3.262743 5.464566 6.134335 3.269381 2.159063 2.155480 6.885256 4.549844 2.919509 7.873535 4.936723 4.283225 5.346159 6.405831 5.141273 6.745129 7.179064 5.880151 7.290361 6.354026 4.741532 6.995851 5.554199 2.575772 6.301673 7.581043 0.000000 4.612721 4.477181 3.167312 3.560980 5.383109 5.079468 2.986462 5.106184 6.631806 2.192479 4.258574 3.467469 7.425966 1.096119 3.980556 8.928571 2.178426 3.462162 2.673527 3.322296 3.565130 6.440293 5.436787 5.657204 5.655897 5.039935 4.771547 7.154944 6.935891 5.212692 7.192400 7.362578 5.456516 0.000000 6.924710 2.902689 5.998626 6.728090 8.184636 7.894717 4.527741 7.281033 8.302056 3.499862 4.225732 2.196182 8.908521 3.980584 1.096086 10.104933 3.467214 2.185100 6.283890 7.262427 6.182109 8.862264 8.815617 7.762068 8.825323 7.878730 6.434610 9.195103 7.974328 5.091230 8.211571 9.370399 2.880366 5.076600 0.000000 5.274833 8.262709 6.658518 7.600989 5.428768 6.905170 7.295617 4.268077 2.839202 8.543252 7.133393 9.064523 2.197921 9.452991 10.345277 1.106511 10.673680 11.075661 6.810699 8.130159 8.439002 4.834210 5.482617 7.083656 7.486281 4.450447 4.783877 2.598395 3.188697 6.464418 3.108199 2.546871 8.590047 9.342749 10.873055 0.000000 6.027010 8.302913 7.239032 8.434390 6.543027 8.011678 7.619563 4.764178 3.537267 8.688810 7.383503 9.059676 2.203984 9.577008 10.210124 1.105595 10.658685 10.945721 7.274948 8.963485 9.223834 6.142484 6.604749 8.207001 8.719530 4.929743 4.900185 3.805023 3.835994 6.817780 2.529730 2.528454 8.546072 9.570521 10.653168 1.787288 0.000000 5.247306 7.331044 6.570525 7.664018 5.770231 7.110982 6.843972 4.275226 2.838932 8.037874 6.376028 8.286089 2.198136 9.111084 9.510230 1.106385 10.224130 10.402563 6.876627 8.366208 8.333653 5.224706 6.113980 7.092549 7.884279 4.813465 4.456143 3.144551 2.637180 5.625185 2.548315 3.107788 7.479158 9.209877 9.886956 1.785578 1.787511 0.000000 6.894941 5.272928 5.475989 5.862445 7.803823 7.407452 4.791605 7.281410 8.756612 3.434532 5.695407 3.895851 9.388992 2.172268 3.452331 10.886986 1.095859 2.181377 5.090948 5.680335 5.561902 8.825554 7.930222 7.825378 7.992555 7.286439 6.702540 9.421420 8.950306 6.774026 8.938961 9.368236 6.027995 2.506649 4.357651 11.445229 11.424833 11.095956 0.000000 7.789662 4.700180 6.539283 7.099481 8.922733 8.535058 5.353790 8.142178 9.432878 3.931631 5.684074 3.411018 10.005174 3.452406 2.170075 11.383565 2.184447 1.095892 6.468136 7.265303 6.594079 9.805288 9.305736 8.668296 9.298747 8.435488 7.356217 10.256923 9.367712 6.729327 9.362897 10.214185 5.076984 4.354182 2.510845 12.093723 11.888947 11.380892 2.497775 0.000000 C16H22N2 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 0 220.18459999999993 AuxInfo=1/0/N:16,13,9,17,18,6,14,15,4,8,5,11,10,7,12,3,2,1/CRV:4.3,5.3,7.3,8.3,12.3,13.3,14.3,15.3/rA:40NNCCCCC3CCC3C3C3CC3C3CC3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s3;s1;s4s5;s3;s1;s8;s7;s2s7;s2s10;s9;s10;s12;s13;s14;s15s17;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s11;s13;s13;s2;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6527309 0.2134297 0.1824658 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= 58414 LenC2= 10353 LenP2D= 33197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 6.57D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 217 217 217 217 217 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -731.061173792492 -731.158637529348 -0.097463736856 -731.355201662943 -0.196564133595 -731.358424162436 -0.003222499493 -731.397662308176 -0.039238145740 -731.398352220215 -0.000689912040 -731.398407231181 -0.000055010965 -731.398429201904 -0.000021970723 -731.398427518356 0.000001683548 -731.398427222976 0.000000295380 -731.398427936257 -0.000000713281 -731.398428013589 -0.000000077332 -731.398428032512 -0.000000018923 -731.398428033474 -0.000000000962 -731.398428033603 -0.000000000128 -731.398428033574 0.000000000028 -731.398428034 16 7.275080171589e+02 -4.250917242237e+03 1.515841166829e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400470. IVT= 172670 IEndB= 172670 NGot= 4160749568 MDV= 3843044299 LenX= 3843044299 LenY= 3842993682 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 4160748940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239498. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 3.50D+02 1.12D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 7.63D+01 1.88D+00. 120 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 3.34D-01 6.24D-02. 120 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 8.22D-05 8.67D-04. 60 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 1.87D-08 1.33D-05. 4 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 1.22D-12 6.66D-08. 2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 9.42D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 546 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 234.324 -16.558 162.284 -21.530 -18.124 154.896 373.875 -37.356 269.487 -60.208 -68.490 318.853 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2211S Mon May 1 21:53:53 2017 -14.03474 -13.97680 -9.92967 -9.92218 -9.91945 -9.90832 -9.90588 -9.89892 -9.89410 -9.89360 -9.89327 -9.88948 -9.88737 -9.88699 -9.88684 -9.88597 -9.88227 -9.87811 -0.88759 -0.83745 -0.75367 -0.72053 -0.70911 -0.68829 -0.65990 -0.65434 -0.63139 -0.62885 -0.56428 -0.55575 -0.53614 -0.52540 -0.51811 -0.50050 -0.48203 -0.47508 -0.43058 -0.42843 -0.41823 -0.41371 -0.41041 -0.38361 -0.37591 -0.37416 -0.37038 -0.36829 -0.35961 -0.34708 -0.34227 -0.33153 -0.33036 -0.31593 -0.30897 -0.30538 -0.29426 -0.29132 -0.28700 -0.28561 -0.28177 -0.27446 -0.27265 -0.27085 -0.23291 -0.19236 -0.16986 -0.15515 -0.03626 -0.00366 0.03106 0.05679 0.07962 0.08709 0.09390 0.09992 0.10684 0.11088 0.11574 0.12098 0.12634 0.13018 0.13724 0.14186 0.14607 0.14830 0.15342 0.15750 0.16476 0.16720 0.17284 0.17854 0.17968 0.18141 0.18791 0.19261 0.19821 0.20741 0.20967 0.21579 0.22605 0.22793 0.23070 0.23382 0.24181 0.24991 0.25152 0.25843 0.26602 0.27200 0.27932 0.28124 0.28542 0.29273 0.30281 0.30995 0.31084 0.31936 0.33121 0.34047 0.34219 0.34753 0.35618 0.35828 0.36446 0.37132 0.37589 0.38001 0.38481 0.39090 0.39583 0.40234 0.40331 0.41653 0.41779 0.42677 0.42803 0.43877 0.44168 0.45127 0.46271 0.47728 0.48625 0.49509 0.49752 0.50899 0.51349 0.52431 0.53998 0.55479 0.56954 0.58174 0.58596 0.60112 0.60658 0.62092 0.63024 0.64539 0.65244 0.68769 0.71249 0.71832 0.76534 0.79411 0.82222 0.83390 0.84881 0.86217 0.90043 0.90070 0.91975 0.92907 0.93610 0.95130 0.95520 0.97132 0.98087 0.99261 1.00386 1.02020 1.02832 1.03690 1.05899 1.06805 1.07609 1.08674 1.09893 1.11327 1.12590 1.13674 1.14262 1.16110 1.17081 1.18925 1.19595 1.21457 1.22536 1.25199 1.26539 1.28095 1.30408 1.31875 1.37423 1.46260 1.47316 1.47558 1.49796 1.63520 22.32785 22.50266 22.52704 22.55100 22.58571 22.59661 22.60434 22.62667 22.64669 22.66497 22.68089 22.68304 22.69420 22.70211 22.76537 22.81376 31.50870 31.58026 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 N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.142691 -0.415969 -0.155477 -0.473137 -0.361870 -0.464319 0.358287 -0.354693 -0.379569 0.092216 -0.415862 0.240944 -0.345235 -0.416436 -0.358601 -0.694870 -0.256900 -0.220757 0.202229 0.209450 0.235118 0.224251 0.169613 0.221391 0.212825 0.173186 0.221416 0.198332 0.199531 0.284730 0.194113 0.192188 0.300550 0.229986 0.224669 0.208846 0.215696 0.210150 0.217686 0.218981 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 N N C C C C C C C C C C C C C C C C -0.142691 -0.115419 0.046752 -0.028568 0.031995 -0.030104 0.358287 0.039909 0.018295 0.092216 -0.131132 0.240944 0.041066 -0.186450 -0.133933 -0.060177 -0.039214 -0.001775 0.00000 -3.60660162e-01 -1.97490923e-01 4.19785240e-01 2.34323788e+02 -1.65581764e+01 1.62283729e+02 -2.15295649e+01 -1.81243312e+01 1.54896148e+02 -19.4873 0.0003 0.0003 0.0005 1.7221 7.2801 16.0157 28.4094 33.0922 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.5190 27.7409 32.7357 61.0211 86.4561 97.4637 112.3383 134.1569 179.3012 194.4169 222.8809 229.0946 232.9676 273.6586 298.3797 342.3561 401.3991 422.2553 433.3456 484.7649 507.5369 550.7428 577.3145 583.6475 605.7292 627.6315 659.1988 704.9707 734.6104 746.8815 763.0452 766.4957 793.2658 822.2530 829.4911 848.1849 861.0414 866.8191 888.5612 899.0376 928.0700 930.7812 936.3463 963.1502 967.9079 1010.3628 1020.6609 1039.3828 1063.1968 1074.5429 1079.6890 1085.9124 1089.4559 1115.1505 1126.9850 1142.5795 1162.9555 1166.4314 1185.7897 1193.0772 1225.0423 1227.6088 1234.6776 1244.3337 1263.8462 1280.5461 1283.8495 1286.3714 1287.6256 1292.7876 1302.7830 1311.3636 1339.5115 1346.1076 1359.0853 1377.2882 1387.8361 1398.2036 1421.4104 1460.0206 1462.3336 1464.0678 1468.7101 1474.9235 1477.0049 1478.1892 1480.7934 1485.7361 1490.0360 1561.9440 1585.2590 1630.4565 2818.9509 2827.9166 2841.9119 2963.6341 2971.4388 2973.7518 3002.5879 3007.9086 3011.0000 3015.3701 3038.3555 3042.8373 3068.6511 3070.6366 3070.7750 3089.2006 3120.4664 3128.0454 3142.1576 3160.3439 3237.8941 3613.3934 2.5707 4.3880 2.8939 1.7232 3.1427 3.3136 2.9912 3.2299 3.3413 1.9575 3.9741 2.3502 1.3320 3.1650 3.5166 3.2466 4.0465 2.8627 3.3455 3.3535 1.2894 5.3021 2.9796 2.1992 5.2910 3.7757 3.6205 2.9781 1.0789 1.3562 4.6506 3.3018 1.1865 2.4048 1.3953 1.4834 2.3319 4.4432 2.0401 1.7613 1.4100 2.1923 1.2861 2.2085 1.3081 2.1081 2.9109 3.2616 2.4818 2.0270 1.5324 2.2290 2.1819 2.0129 1.4363 1.4223 1.5273 1.1843 2.7847 1.7377 1.4269 1.3966 2.1135 1.5558 1.2316 1.2728 1.1483 1.7382 1.4222 1.3227 1.5839 1.4180 1.5003 1.5302 1.7280 1.5723 1.2695 3.6541 2.1806 4.1165 1.0959 1.0954 1.0722 1.0823 1.0427 1.0762 2.9500 1.0961 1.0980 6.5546 6.2694 6.9467 1.0721 1.0763 1.0747 1.0581 1.0394 1.0571 1.0941 1.0608 1.0917 1.0654 1.0942 1.0953 1.1008 1.1002 1.1008 1.1048 1.0845 1.0888 1.0952 1.1001 1.0981 1.0807 0.0004 0.0020 0.0018 0.0038 0.0138 0.0185 0.0222 0.0343 0.0633 0.0436 0.1163 0.0727 0.0426 0.1396 0.1845 0.2242 0.3841 0.3007 0.3701 0.4643 0.1957 0.9475 0.5851 0.4414 1.1438 0.8763 0.9269 0.8720 0.3430 0.4457 1.5953 1.1429 0.4399 0.9580 0.5656 0.6288 1.0186 1.9670 0.9490 0.8388 0.7156 1.1190 0.6643 1.2071 0.7220 1.2680 1.7867 2.0760 1.6529 1.3790 1.0525 1.5487 1.5258 1.4748 1.0748 1.0940 1.2170 0.9493 2.3069 1.4574 1.2616 1.2401 1.8983 1.4193 1.1591 1.2297 1.1151 1.6947 1.3893 1.3025 1.5839 1.4367 1.5860 1.6336 1.8805 1.7572 1.4406 4.2089 2.5958 5.1700 1.3808 1.3834 1.3627 1.3872 1.3402 1.3855 3.8112 1.4256 1.4363 9.4217 9.2827 10.8804 5.0193 5.0712 5.1137 5.4755 5.4072 5.5079 5.8115 5.6546 5.8313 5.7074 5.9513 5.9752 6.1071 6.1121 6.1157 6.2121 6.2221 6.2771 6.3708 6.4737 6.7827 8.3138 0.3358 0.4226 0.0299 0.2708 1.1808 0.3827 0.9215 0.8647 0.3798 0.7278 7.8188 0.6280 0.1756 0.8889 0.6953 3.2745 2.5050 10.1220 5.2583 8.6579 81.9456 2.1172 8.4998 2.0967 6.0785 4.4844 0.4497 1.3800 8.0805 103.2687 3.1203 11.2743 0.1215 0.9125 21.2763 0.4564 11.7899 0.4506 12.2535 10.9359 1.3148 7.3141 3.3768 1.1313 0.1137 12.5301 4.1008 16.9126 6.5959 1.7271 35.3075 4.4984 32.0575 2.3026 1.1364 9.8839 8.9680 1.1923 24.7638 25.0165 8.8573 0.0646 20.4796 9.0229 1.0688 0.2413 3.3583 6.9783 1.1682 13.5945 14.8566 2.5958 2.5931 1.0672 7.4430 32.1780 1.3248 41.1956 7.5854 25.3704 4.2524 2.3955 0.4013 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