Gaussian 09 GINC-KIMIK2035 CBGUSER 000237793 EM64L-G09RevD.01 9-Jan-2018 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 256.1720999999999 0 1 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23889.inp" -scrdir="/scratch/" chk=000237793.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000237793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 9 10 15 9 15 32 10 15 33 7 8 9 10 11 12 21 13 14 22 16 17 23 24 25 26 27 28 29 30 31 18 34 19 35 20 36 20 37 38 1.2119 1.212 1.211 1.4237 1.4189 1.0337 1.424 1.4192 1.0337 1.5712 1.5738 1.5305 1.5296 1.5186 1.5269 1.1273 1.527 1.5317 1.1234 1.402 1.4038 1.1015 1.0959 1.098 1.1015 1.0967 1.0958 1.0965 1.0987 1.0955 1.3976 1.0913 1.3969 1.0913 1.3981 1.0892 1.3986 1.0892 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 15 10 10 15 7 7 7 8 8 9 6 6 6 11 11 12 6 6 6 13 13 14 1 1 4 2 2 5 7 7 16 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 3 3 4 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 32 32 15 33 33 8 9 10 9 10 10 11 12 21 12 21 21 13 14 22 14 22 22 4 6 6 5 6 6 16 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 5 5 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 126.0902 117.3864 116.4335 126.1693 117.3938 116.4193 112.5812 105.8593 108.7219 108.3731 105.9099 115.5604 109.8048 113.2815 105.9837 111.7461 108.3253 107.3923 112.6414 110.2561 106.2718 110.4876 108.5394 108.4614 116.9148 124.7093 118.3757 116.8002 124.8429 118.3453 121.6195 118.9886 119.3915 112.612 111.9417 110.7509 106.9405 107.0189 107.277 112.2831 111.024 112.2954 106.8757 106.9752 107.0617 112.5153 110.5518 112.7894 106.3256 107.9341 106.3305 122.3398 122.2852 115.3707 120.2148 120.1735 119.6113 120.257 120.1081 119.6346 120.2229 119.7892 119.9879 120.1568 119.8377 120.0055 119.757 120.1323 120.1108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 32 32 9 9 32 32 15 15 33 33 10 10 33 33 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 12 12 21 21 6 6 6 11 11 11 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 13 13 13 22 22 22 7 7 17 17 7 7 16 16 11 11 34 34 11 11 35 35 16 16 36 36 17 17 37 37 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 12 21 11 12 21 11 12 21 13 14 22 13 14 22 13 14 22 1 4 1 4 1 4 2 5 2 5 2 5 16 17 16 17 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 38 176.2491 -3.5936 -0.1666 179.9906 -178.418 2.32 -1.9721 178.7659 179.4125 0.592 -2.1768 179.0028 -179.9867 -0.7243 1.5889 -179.1487 177.8495 52.1422 -65.3576 -63.9194 170.3733 52.8736 60.8221 -64.8852 177.6151 52.1871 176.1158 -66.5394 -64.5559 59.3727 176.7175 170.8735 -65.1978 52.147 -56.3775 123.452 64.6191 -115.5515 -176.7585 3.071 60.7591 -120.5237 -60.4524 118.2647 179.5711 -1.7118 -84.237 95.9996 42.3416 -137.4218 160.4486 -19.3148 50.0719 -70.464 169.8645 -74.5907 164.8735 45.2019 166.746 46.2102 -73.4614 55.0215 174.5988 -65.5785 -68.7791 50.7982 170.6209 172.4143 -68.0084 51.8144 -66.0162 175.2732 56.3762 59.1489 -59.5617 -178.4587 178.0029 59.2923 -59.6047 -179.7664 0.0085 -0.004 179.7709 179.7631 -0.4224 -0.0056 179.8088 0.0016 179.9574 -179.7745 0.1813 0.0176 -179.9636 -179.7978 0.2211 0.0102 -179.992 -179.9455 0.0523 -0.0198 179.9825 179.9613 -0.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 11399 LenP2D= 37672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.51D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00315 0.00345 0.00391 0.00449 0.00579 0.01092 0.01315 0.01405 0.01417 0.01419 0.01442 0.01564 0.02058 0.02085 0.02097 0.02106 0.02110 0.02115 0.02117 0.02120 0.02600 0.03094 0.03583 0.04403 0.04609 0.04998 0.05133 0.05157 0.05313 0.05358 0.05401 0.05642 0.05724 0.05784 0.06110 0.07668 0.08571 0.15356 0.15510 0.15752 0.15964 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16010 0.16015 0.16048 0.16085 0.16170 0.17237 0.17574 0.18234 0.18315 0.20293 0.21997 0.22022 0.22769 0.23255 0.23516 0.24101 0.25000 0.25286 0.26181 0.27043 0.28207 0.29069 0.29418 0.29640 0.30825 0.30982 0.31230 0.31501 0.31666 0.33825 0.33865 0.33903 0.33996 0.34070 0.34099 0.34151 0.34237 0.34376 0.34684 0.34827 0.34902 0.34945 0.35032 0.39316 0.39447 0.41238 0.41643 0.41822 0.42222 0.42471 0.42612 0.45370 0.45781 0.45918 0.46866 0.77273 0.99035 0.99253 RFO step: Lambda=-3.09195069D-07. 1 2 3 0.00211984 0.00000208 0.00000000 0.00000119 0.00000034 0.00000034 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 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 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 2.38228 2.38339 2.37212 2.65616 2.65251 1.93786 2.65583 2.65265 1.93774 3.03279 3.01127 2.91185 2.91126 2.90411 2.92015 2.09027 2.91853 2.92998 2.09189 2.68475 2.68283 2.08137 2.08493 2.08803 2.08328 2.09020 2.08578 2.09035 2.08747 2.08946 2.66905 2.07154 2.67076 2.07274 2.67254 2.07100 2.67120 2.07084 2.07054 2.22871 2.03364 2.01880 2.22812 2.03529 2.01959 1.96081 1.84548 1.91052 1.90976 1.84974 1.99014 1.93838 1.99064 1.80400 1.95933 1.87103 1.88922 2.00466 1.93270 1.82014 1.92005 1.89994 1.87982 2.07663 2.14301 2.06352 2.07666 2.14224 2.06424 2.12725 2.09046 2.06545 1.96200 1.94826 1.89932 1.87528 1.89372 1.88295 1.94681 1.89755 1.96800 1.89240 1.88278 1.87362 1.94505 1.91426 1.96218 1.87317 1.89402 1.87159 2.14745 2.14632 1.98936 2.10792 2.09362 2.08155 2.11169 2.08150 2.09000 2.10044 2.08885 2.09388 2.09666 2.09031 2.09621 2.08421 2.09925 2.09972 3.08039 -0.05327 0.01081 -3.12285 -3.10071 0.05123 -0.03061 3.12134 3.07536 -0.05601 -0.04464 3.10718 -3.12362 0.00763 -0.00346 3.12779 3.13601 0.90097 -1.14603 -1.06503 2.98313 0.93613 1.08606 -1.14897 3.08721 0.87534 3.06322 -1.20249 -1.16884 1.01904 3.03651 2.96110 -1.13421 0.88326 -1.03377 2.09957 1.08178 -2.06807 -3.13357 -0.00023 1.13767 -2.01456 -0.98079 2.15017 -3.08256 0.04840 -1.44904 1.70068 0.80281 -2.33066 2.87523 -0.25824 1.04718 -1.06159 -3.13782 -1.17710 2.99731 0.92108 3.04440 0.93562 -1.14061 1.08820 -3.10910 -1.03351 -1.10625 0.97964 3.05522 3.12090 -1.07640 0.99918 -1.17341 3.03803 0.95745 1.06135 -1.01039 -3.09097 3.12981 1.05807 -1.02251 -3.13761 -0.01155 -0.00403 3.12203 3.13701 -0.00452 0.00325 -3.13828 0.00113 3.13826 -3.12503 0.01210 0.00043 -3.13762 -3.14123 0.00392 0.00262 3.13931 -3.13450 0.00220 -0.00339 -3.14008 3.13465 -0.00205 0.00007 0.00006 0.00013 -0.00007 -0.00004 0.00004 -0.00007 -0.00003 0.00005 0.00012 -0.00006 0.00001 0.00003 0.00001 0.00003 0.00004 0.00001 0.00002 0.00004 -0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00002 -0.00006 0.00000 -0.00006 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00003 -0.00001 0.00005 0.00002 0.00000 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00005 0.00004 0.00001 0.00003 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00004 0.00000 0.00004 -0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00004 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0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00117 0.00184 -0.00165 0.00136 -0.00147 0.00029 -0.00099 0.00076 0.00180 -0.00041 0.00148 -0.00073 0.00069 -0.00106 0.00101 -0.00074 -0.00090 -0.00127 -0.00105 -0.00065 -0.00102 -0.00079 -0.00093 -0.00130 -0.00107 0.00231 0.00240 0.00221 0.00218 0.00227 0.00208 0.00237 0.00246 0.00227 0.00001 -0.00313 0.00011 -0.00303 0.00009 -0.00305 0.00025 0.00255 0.00024 0.00254 0.00012 0.00242 0.00078 0.00100 0.00118 0.00140 0.00107 0.00130 0.00034 0.00029 0.00033 -0.00005 -0.00010 -0.00007 0.00001 -0.00004 0.00000 -0.00120 -0.00118 -0.00134 -0.00126 -0.00124 -0.00140 -0.00109 -0.00107 -0.00122 -0.00089 -0.00096 -0.00102 -0.00070 -0.00077 -0.00083 -0.00078 -0.00085 -0.00092 -0.00001 0.00005 -0.00023 -0.00017 0.00001 0.00006 0.00022 0.00028 0.00009 0.00008 0.00003 0.00002 -0.00008 -0.00007 -0.00013 -0.00012 0.00006 -0.00002 0.00007 -0.00001 -0.00007 0.00001 -0.00008 0.00001 2.38242 2.38352 2.37231 2.65588 2.65235 1.93796 2.65557 2.65253 1.93784 3.03334 3.01108 2.91206 2.91137 2.90414 2.92022 2.09030 2.91862 2.93007 2.09195 2.68471 2.68280 2.08130 2.08491 2.08804 2.08322 2.09021 2.08575 2.09035 2.08745 2.08946 2.66900 2.07152 2.67067 2.07275 2.67246 2.07099 2.67116 2.07083 2.07053 2.22869 2.03360 2.01889 2.22808 2.03525 2.01968 1.96080 1.84548 1.91058 1.90998 1.84974 1.98988 1.93850 1.99080 1.80371 1.95943 1.87099 1.88912 2.00484 1.93264 1.82015 1.92005 1.89994 1.87968 2.07642 2.14308 2.06364 2.07653 2.14230 2.06433 2.12729 2.09049 2.06538 1.96191 1.94829 1.89920 1.87535 1.89383 1.88297 1.94675 1.89741 1.96787 1.89252 1.88298 1.87363 1.94493 1.91423 1.96204 1.87331 1.89406 1.87174 2.14741 2.14626 1.98945 2.10796 2.09362 2.08150 2.11172 2.08146 2.09000 2.10044 2.08884 2.09389 2.09668 2.09028 2.09622 2.08418 2.09926 2.09973 3.07922 -0.05143 0.00915 -3.12149 -3.10218 0.05152 -0.03160 3.12210 3.07716 -0.05642 -0.04316 3.10645 -3.12293 0.00657 -0.00245 3.12705 3.13510 0.89970 -1.14708 -1.06567 2.98211 0.93533 1.08513 -1.15027 3.08614 0.87765 3.06561 -1.20029 -1.16666 1.02131 3.03859 2.96347 -1.13175 0.88554 -1.03376 2.09644 1.08188 -2.07110 -3.13348 -0.00328 1.13792 -2.01201 -0.98055 2.15271 -3.08244 0.05082 -1.44826 1.70168 0.80398 -2.32926 2.87631 -0.25694 1.04752 -1.06130 -3.13749 -1.17715 2.99721 0.92102 3.04441 0.93558 -1.14061 1.08700 -3.11028 -1.03485 -1.10751 0.97839 3.05382 3.11981 -1.07747 0.99796 -1.17430 3.03708 0.95643 1.06065 -1.01115 -3.09180 3.12903 1.05722 -1.02343 -3.13762 -0.01150 -0.00426 3.12186 3.13701 -0.00446 0.00348 -3.13800 0.00122 3.13834 -3.12500 0.01212 0.00035 -3.13768 -3.14136 0.00379 0.00268 3.13929 -3.13442 0.00219 -0.00345 -3.14006 3.13457 -0.00204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000025 0.008895 0.002120 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.362747e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 11 11 12 12 12 13 13 13 14 14 14 16 16 17 17 18 18 19 19 20 9 10 15 9 15 32 10 15 33 7 8 9 10 11 12 21 13 14 22 16 17 23 24 25 26 27 28 29 30 31 18 34 19 35 20 36 20 37 38 1.2606 1.2612 1.2553 1.4056 1.4037 1.0255 1.4054 1.4037 1.0254 1.6049 1.5935 1.5409 1.5406 1.5368 1.5453 1.1061 1.5444 1.5505 1.107 1.4207 1.4197 1.1014 1.1033 1.1049 1.1024 1.1061 1.1037 1.1062 1.1046 1.1057 1.4124 1.0962 1.4133 1.0968 1.4142 1.0959 1.4135 1.0958 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 15 10 10 15 7 7 7 8 8 9 6 6 6 11 11 12 6 6 6 13 13 14 1 1 4 2 2 5 7 7 16 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 3 3 4 11 11 18 11 11 19 16 16 20 17 17 20 18 18 19 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 15 32 32 15 33 33 8 9 10 9 10 10 11 12 21 12 21 21 13 14 22 14 22 22 4 6 6 5 6 6 16 17 17 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 4 5 5 18 34 34 19 35 35 20 36 36 20 37 37 19 38 38 127.6958 116.5188 115.6687 127.6621 116.6136 115.7138 112.3463 105.7385 109.4645 109.4214 105.9825 114.0267 111.0609 114.0552 103.3614 112.2615 107.202 108.2444 114.8585 110.7355 104.2866 110.0107 108.8587 107.7056 118.9821 122.7852 118.2311 118.9839 122.7413 118.272 121.8823 119.7746 118.3415 112.4146 111.627 108.8233 107.4459 108.5023 107.8853 111.5437 108.7215 112.7579 108.4266 107.8751 107.3503 111.4431 109.6793 112.4248 107.325 108.5192 107.2343 123.04 122.9753 113.9819 120.7749 119.9554 119.2639 120.9907 119.2613 119.748 120.3466 119.6823 119.9706 120.1296 119.7661 120.104 119.4162 120.2783 120.305 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 32 32 9 9 32 32 15 15 33 33 10 10 33 33 8 8 8 9 9 9 10 10 10 7 7 7 9 9 9 10 10 10 7 7 8 8 10 10 7 7 8 8 9 9 6 6 12 12 21 21 6 6 6 11 11 11 21 21 21 6 6 6 14 14 14 22 22 22 6 6 6 13 13 13 22 22 22 7 7 17 17 7 7 16 16 11 11 34 34 11 11 35 35 16 16 36 36 17 17 37 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 9 9 15 15 15 15 10 10 10 10 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 11 12 21 11 12 21 11 12 21 13 14 22 13 14 22 13 14 22 1 4 1 4 1 4 2 5 2 5 2 5 16 17 16 17 16 17 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 18 34 18 34 19 35 19 35 20 36 20 36 20 37 20 37 19 38 19 38 18 38 18 176.4931 -3.0524 0.6191 -178.9264 -177.6577 2.9354 -1.7537 178.8394 176.2054 -3.2089 -2.5574 178.0283 -178.9704 0.4369 -0.1981 179.2092 179.6799 51.622 -65.6626 -61.0215 170.9207 53.6361 62.2264 -65.8314 176.884 50.1533 175.5094 -68.8978 -66.9696 58.3864 173.9792 169.6585 -64.9854 50.6074 -59.2308 120.2962 61.9812 -118.4917 -179.5404 -0.0134 65.1836 -115.4255 -56.1949 123.196 -176.6176 2.7732 -83.0237 97.4418 45.9974 -133.5371 164.7387 -14.7958 59.999 -60.8247 -179.7839 -67.4429 171.7333 52.7741 174.4311 53.6074 -65.3519 62.3495 -178.1382 -59.216 -63.3833 56.129 175.0512 178.8145 -61.6732 57.249 -67.2316 174.0665 54.8579 60.8109 -57.8909 -177.0996 179.3249 60.623 -58.5856 -179.7717 -0.6619 -0.2308 178.8791 179.7374 -0.2591 0.1865 -179.81 0.0649 179.8091 -179.0511 0.6931 0.0246 -179.7721 -179.979 0.2243 0.15 179.8692 -179.5935 0.1258 -0.1941 -179.9133 179.6019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.1720999999999 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.819312 0.000000 4.553735 4.553393 0.000000 2.248922 4.076724 2.306105 0.000000 4.074823 2.247891 2.305807 2.398585 0.000000 2.433798 2.434461 4.205548 2.537784 2.536857 0.000000 2.937922 3.031556 5.269457 3.590472 3.608788 1.571186 0.000000 3.054122 2.972503 5.217936 3.566619 3.551343 1.573785 2.616187 0.000000 1.211905 3.734990 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-39.9903 23.6873 -9.2715 4.2743 -2900.8145 -2054.0984 -1171.2562 -143.2314 3.2848 -97.7256 -80.4017 -1.5230 -0.7986 -877.3189 -695.5064 -435.0134 -14.0773 -3.6006 -32.0318 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 0 256.1720999999999 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883566 0.000000 4.633521 4.633624 0.000000 2.298266 4.094407 2.338219 0.000000 4.096006 2.298630 2.337572 2.354221 0.000000 2.463183 2.462890 4.258861 2.529625 2.529741 0.000000 2.983913 3.109876 5.295291 3.581218 3.597665 1.604881 0.000000 3.076748 2.957564 5.339439 3.612658 3.598763 1.593495 2.656974 0.000000 1.260647 3.769616 3.656623 1.405581 2.839437 1.540887 2.508293 2.558606 0.000000 3.769955 1.261234 3.656001 2.838050 1.405406 1.540572 2.568413 2.502891 2.584720 0.000000 3.497773 3.688418 4.937916 3.589813 3.614200 2.590363 1.536787 4.011269 2.970951 3.058877 0.000000 4.402753 3.068073 6.452687 4.966540 4.426006 2.642972 1.545279 3.106457 3.919294 3.158287 2.559080 0.000000 3.062206 4.376692 6.510714 4.463542 4.989452 2.644539 3.104937 1.544420 3.173759 3.918289 4.554723 3.496568 0.000000 3.575937 3.527980 5.030309 3.615234 3.659597 2.587030 4.021753 1.550479 3.008877 3.011229 5.176315 4.586602 2.535361 0.000000 3.627483 3.627651 1.255272 1.403650 1.403724 3.003636 4.097452 4.130558 2.521643 2.521188 3.930746 5.261256 5.306763 4.000198 0.000000 4.731472 3.509957 4.938460 4.239761 3.540147 3.385467 2.585823 4.816878 3.964122 3.185517 1.420706 3.058628 5.629713 5.876013 4.106788 0.000000 3.381047 5.005225 5.226113 3.762281 4.485488 3.490511 2.558151 4.882801 3.256196 4.191803 1.419695 3.739590 5.152626 5.954983 4.374981 2.439048 0.000000 5.618155 4.723516 5.227319 4.923510 4.356175 4.637143 3.882661 6.143638 4.922208 4.359610 2.463068 4.409240 6.933281 7.109655 4.681551 1.412400 2.817584 0.000000 4.540797 5.922839 5.502351 4.520981 5.156972 4.716798 3.866615 6.197529 4.374210 5.143956 2.465607 4.908465 6.553273 7.177129 4.921133 2.822121 1.413306 2.441698 0.000000 5.545057 5.810463 5.504022 5.051798 5.104405 5.193125 4.390441 6.741068 5.099084 5.217850 2.853846 5.185565 7.335038 7.689978 5.062830 2.452211 2.449716 1.414246 1.413538 0.000000 2.547946 4.100594 5.867670 3.852600 4.424757 2.149333 1.106126 2.847092 2.580018 3.467698 2.142587 2.163712 2.728247 4.222046 4.679336 3.444691 2.591629 4.595653 3.997908 4.822182 0.000000 4.092409 2.505045 5.886086 4.430224 3.849471 2.152956 2.888303 1.106978 3.467424 2.564305 4.268845 2.774807 2.171605 2.161795 4.691299 4.843423 5.356767 6.231274 6.640422 7.017563 3.296590 0.000000 5.062319 2.398567 6.288366 5.166387 4.104516 2.924658 2.213358 3.437802 4.339074 2.863829 2.904815 1.101413 4.186061 4.743380 5.163953 2.899859 4.263712 4.240717 5.270844 5.267409 3.100447 2.872760 0.000000 4.588373 3.414752 7.033127 5.409377 4.961592 2.919911 2.204967 2.777856 4.233645 3.592521 3.519009 1.103297 2.900108 4.274245 5.800056 4.135247 4.591664 5.501579 5.854388 6.240960 2.481682 2.297287 1.777361 0.000000 4.998143 4.043368 7.217087 5.722245 5.304081 3.583263 2.170386 4.124692 4.673132 4.133915 2.736240 1.104935 4.271004 5.637207 6.065725 3.179273 3.710346 4.347535 4.751684 5.021269 2.516915 3.836081 1.790642 1.785197 0.000000 2.401863 5.047417 6.356275 4.154208 5.197898 2.936945 3.456081 2.202501 2.891736 4.347337 4.715806 4.206080 1.102425 2.825742 5.219234 5.927700 5.028251 7.121853 6.393813 7.327638 2.861088 3.101488 4.968208 3.784365 4.894649 0.000000 4.040118 4.949051 7.298820 5.354284 5.747904 3.580067 4.117320 2.169159 4.153035 4.663354 5.606218 4.257315 1.106085 2.724638 6.126755 6.612127 6.252436 7.950052 7.654923 8.412119 3.785156 2.499707 4.854839 3.456826 5.029677 1.791543 0.000000 3.421288 4.587489 7.065774 4.986663 5.428378 2.931957 2.781934 2.218636 3.608941 4.243714 4.244376 2.916968 1.103749 3.517508 5.827892 5.351805 4.830246 6.651636 6.241005 7.035951 2.247777 2.530791 3.786978 2.251446 3.486075 1.783419 1.780400 0.000000 3.068526 4.319293 4.777806 3.205138 3.903028 2.904992 4.353949 2.209428 2.724617 3.537935 5.371848 5.203558 2.806371 1.106164 3.842807 6.203210 5.908964 7.334347 7.089012 7.731231 4.378931 3.097513 5.486221 4.971982 6.190520 2.647168 3.090933 3.848728 0.000000 4.448784 4.230828 6.054282 4.698618 4.671118 3.545389 4.833591 2.185810 4.043634 3.951146 6.112283 5.168429 2.755073 1.104644 5.071761 6.816440 6.918151 8.098924 8.186679 8.716853 4.952941 2.494289 5.327062 4.644191 6.204228 3.154364 2.479093 3.760076 1.780895 0.000000 4.170765 3.057571 4.467633 3.564871 3.052965 2.818805 4.349304 2.221373 3.323528 2.642343 5.314685 4.870093 3.516682 1.105694 3.549887 5.769057 6.200333 6.940333 7.305131 7.635337 4.785379 2.522755 4.786882 4.708237 5.961013 3.856016 3.741829 4.397778 1.795303 1.779480 0.000000 2.481218 5.118480 2.535667 1.025470 3.273861 3.449077 4.372762 4.431263 2.077107 3.863084 4.256738 5.834378 5.079481 4.318210 2.066113 4.967585 4.108586 5.470425 4.705769 5.357336 4.468291 5.335536 6.114260 6.269302 6.516630 4.571707 5.954245 5.619457 3.687916 5.348158 4.340898 0.000000 5.119892 2.483328 2.535137 3.274133 1.025409 3.449470 4.406108 4.402373 3.864478 2.077928 4.311728 5.027511 5.864313 4.364491 2.066625 3.921888 5.243116 4.583955 5.758287 5.472023 5.320785 4.472260 4.505623 5.589627 5.880119 6.151729 6.552464 6.290773 4.699714 5.285460 3.573592 4.106587 0.000000 5.249781 2.807791 5.155845 4.637181 3.392938 3.422373 2.802395 4.667103 4.342627 2.870284 2.185266 2.823770 5.640953 5.699154 4.298817 1.096213 3.437560 2.170314 3.918155 3.439257 3.828647 4.461580 2.283651 3.847254 3.092505 6.117730 6.516833 5.393640 6.203429 6.561795 5.479557 5.492318 3.592575 0.000000 2.811584 5.517968 5.623344 3.813343 4.988590 3.588267 2.744999 4.770692 3.100486 4.619119 2.177361 4.022026 4.743363 5.824631 4.730315 3.433731 1.096849 3.914428 2.176896 3.441417 2.327839 5.392933 4.751330 4.672329 4.009773 4.438976 5.834567 4.417384 5.648094 6.730697 6.244818 4.013927 5.859662 4.346528 0.000000 6.609076 5.048774 5.626036 5.697967 4.776489 5.421116 4.758857 6.884308 5.814748 4.881209 3.451687 5.078668 7.789459 7.788774 5.225041 2.174608 3.913484 1.095925 3.436499 2.179375 5.565645 6.855452 4.704706 6.168905 5.012365 8.053826 8.763706 7.523673 8.087039 8.759331 7.497019 6.270359 4.772515 2.490986 5.010330 0.000000 4.917445 6.942494 6.074349 5.068271 6.030060 5.540377 4.733905 6.967817 4.972638 6.089090 3.453792 5.835597 7.177981 7.896248 5.602264 3.917930 2.176258 3.437432 1.095842 2.180101 4.670791 7.506180 6.289422 6.720335 5.626165 6.879013 8.280663 6.866882 7.685884 8.901346 8.088689 5.045412 6.662060 5.013955 2.501593 4.346064 0.000000 6.495757 6.769517 6.074999 5.891663 5.947858 6.251264 5.486105 7.813004 6.077153 6.198128 3.949526 6.246710 8.415878 8.711445 5.820667 3.445505 3.444084 2.182473 2.182120 1.095681 5.894724 8.092279 6.283178 7.312375 6.028077 8.373015 9.497249 8.119338 8.716762 9.754417 8.612359 6.091606 6.215630 4.342621 4.347756 2.514167 2.516066 0.000000 0.4738662 0.3189684 0.2762129 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 11356 LenP2D= 37421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.15D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.921345689868 -915.650204529656 0.271141160212 -916.271078280705 -0.620873751049 -916.427252187035 -0.156173906330 -916.436212527719 -0.008960340684 -916.439529975635 -0.003317447916 -916.439650806758 -0.000120831123 -916.439670660404 -0.000019853646 -916.439673806204 -0.000003145800 -916.439825086197 -0.000151279994 -916.439825343196 -0.000000256999 -916.439825170623 0.000000172573 -916.439826131573 -0.000000960950 -916.439826188634 -0.000000057060 -916.439826191209 -0.000000002576 -916.439826191426 -0.000000000216 -916.439826191404 0.000000000021 -916.439826191442 -0.000000000037 -916.439826191 18 9.129144371923e+02 -5.488177875416e+03 1.983254660410e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.20815891e-01 -4.04980822e-01 -5.16604525e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 7 7 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 0.012480344 -0.026097339 -0.065597333 0.013674000 -0.038008339 0.059780558 -0.026162808 0.061040455 0.005982729 0.001692750 -0.006044390 0.015675107 0.001405236 -0.002982681 -0.016723291 0.002567344 -0.000442437 0.000314564 0.002453179 -0.011343899 -0.010985508 0.004161228 -0.007039777 0.007315220 -0.018140755 0.038997758 0.051897817 -0.016168727 0.049930677 -0.043416468 0.009073128 -0.003357010 -0.005706029 0.002303168 -0.006901582 0.010332906 0.002554277 -0.003582433 -0.009356582 0.007420666 0.003233862 0.002929670 0.023234653 -0.052326399 -0.005089441 0.001490744 -0.000528644 0.009102219 0.001094474 -0.000013059 -0.006644667 -0.004413066 0.000605943 0.008887891 -0.005485300 0.001809211 -0.009250126 -0.010772696 0.002475718 -0.000496815 -0.003733687 0.007065854 0.010332776 -0.002822223 0.006214213 -0.007110512 -0.000003500 0.000027840 -0.000561444 0.005124620 -0.001699736 -0.001212618 -0.003124321 -0.002757533 -0.003211950 -0.000253158 0.001114315 0.000351716 0.005932039 -0.000101899 0.003347350 -0.001537527 -0.005279198 0.000092296 -0.001872791 0.002524549 -0.005631288 0.003918296 -0.002251494 0.000400458 -0.002776080 0.003464436 0.005142483 0.001072738 -0.004492530 0.006218061 0.002117614 -0.002768211 -0.006861804 0.000599092 -0.001130364 0.002217074 0.002452766 -0.000968581 -0.002257058 -0.002395085 0.000211308 0.003859367 -0.002268099 0.000488539 -0.003945177 -0.004892532 0.000912855 -0.000122150 0.065597333 0.016192666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -916.456662848842 -916.456699655749 -0.000036806908 -916.456696434220 0.000003221530 -916.456700175713 -0.000003741493 -916.456700225703 -0.000000049990 -916.456700242406 -0.000000016703 -916.456700243574 -0.000000001168 -916.456700243657 -0.000000000083 -916.456700243683 -0.000000000026 -916.456700244 9 9.120103706208e+02 -5.444898354226e+03 1.962115286568e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 939524096 MDV= 548272990 LenX= 548272990 LenY= 548216853 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.775607 -18.773965 -18.773426 -14.072785 -14.072333 -10.071506 -10.042193 -10.041491 -9.961313 -9.932907 -9.928415 -9.921467 -9.911772 -9.911591 -9.911260 -9.909413 -9.909075 -9.896468 -9.889201 -9.887444 -1.013952 -0.986600 -0.984296 -0.898872 -0.862195 -0.792115 -0.770360 -0.720245 -0.683915 -0.679550 -0.660988 -0.635205 -0.624366 -0.612674 -0.583458 -0.568439 -0.550560 -0.534361 -0.519401 -0.500768 -0.469262 -0.463788 -0.456169 -0.425661 -0.419796 -0.418316 -0.408752 -0.404265 -0.397417 -0.389780 -0.387477 -0.377451 -0.376270 -0.370007 -0.356218 -0.351904 -0.347611 -0.341710 -0.332015 -0.325166 -0.320947 -0.315537 -0.306982 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0.815868 0.825429 0.834670 0.857154 0.865738 0.875682 0.884470 0.898346 0.911345 0.930463 0.950385 0.955311 0.957336 0.978154 1.000228 1.013004 1.016304 1.050568 1.064863 1.069701 1.098608 1.106399 1.118663 1.130148 1.150165 1.177904 1.190276 1.197758 1.202459 1.219432 1.232813 1.252269 1.262949 1.296965 1.308320 1.348169 1.373644 1.428680 1.448399 1.483810 1.535732 1.624656 1.747310 1.811916 22.309211 22.331969 22.435491 22.487901 22.552822 22.555486 22.572645 22.622757 22.648597 22.655361 22.663030 22.670825 22.683275 22.717899 22.782119 31.449683 31.479010 41.505348 41.551675 41.582518 29.117450 29.116401 29.116399 22.042568 22.042609 15.958886 15.955948 15.955938 15.956912 15.957557 15.959164 15.954594 15.955515 15.955393 15.956317 15.954120 15.954450 15.956154 15.955805 15.956146 2.285828 2.538075 2.586989 2.359693 2.221826 1.454247 1.474118 1.419110 1.618112 1.600036 1.560058 1.837489 1.366754 1.879373 1.421513 1.416729 1.438283 1.449134 1.479493 1.461933 1.376575 1.161855 1.342783 1.199011 1.304364 1.380124 2.390009 1.297587 1.276729 2.388277 1.765226 1.331350 1.462782 1.398770 1.346483 1.314164 1.179785 1.250827 1.209608 1.228979 1.302769 1.219672 1.309129 1.260336 1.383931 1.501553 2.084996 2.278604 2.339152 2.241581 1.166794 1.225790 2.438470 2.218708 2.113725 1.448484 1.459694 2.357721 1.406724 1.479383 1.303029 1.611989 1.179723 1.221832 1.359745 1.169943 1.656304 1.611239 1.519981 1.481778 1.430310 1.226468 1.546652 1.342867 1.477939 1.324229 1.433348 1.469545 1.337350 1.426769 1.427808 1.462416 1.296252 1.500402 1.319141 1.466266 1.370588 1.168992 1.314735 1.512324 1.349380 1.478383 1.457675 1.574447 1.289026 1.580613 1.420229 1.512926 1.933296 2.180114 1.776106 1.709586 1.660417 1.559233 1.754012 1.647199 1.557499 1.838430 1.795755 1.670605 1.983266 2.141606 2.290631 1.801488 1.768592 1.932685 1.992487 2.419324 2.321000 2.842641 3.164472 2.223871 2.120805 2.412395 2.449052 2.559138 2.251091 2.291585 2.296999 1.997676 2.036778 2.159957 2.136396 2.260039 2.287704 2.133209 2.582535 2.529994 2.205381 2.146858 2.201226 2.283495 2.339802 2.083678 2.351374 2.669803 2.401815 2.517140 2.589269 2.560976 2.700021 2.837803 2.744917 2.676262 2.644988 2.569690 2.706603 2.557016 2.814974 2.691116 2.931343 2.720353 2.929732 2.878874 2.855500 3.055664 2.930393 3.012264 2.990856 2.913526 2.893222 2.886896 2.780531 2.936799 2.657888 2.627612 2.672823 2.770500 2.765992 2.788387 2.725092 2.715154 2.713397 3.051611 3.051397 2.788778 2.816915 2.989226 2.786257 3.385460 3.443034 3.540131 3.149806 5.095945 5.210259 5.341017 57.405149 57.402043 57.408998 57.397101 57.407267 57.408041 57.407463 57.396138 57.397032 57.397224 57.391300 57.386366 57.396215 57.398964 57.383442 80.073621 80.075988 105.846207 105.840757 105.838622 9.120103706208D+02 PT4137S Tue Jan 9 16:50:16 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N 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 -0.195312 -0.189415 -0.191278 -0.415367 -0.410603 0.147460 -0.306568 -0.079529 0.165947 0.134420 0.473739 -0.793331 -0.766401 -0.767529 0.145615 -0.358028 -0.448277 -0.274696 -0.241249 -0.243881 0.273381 0.259909 0.270382 0.223098 0.232108 0.273858 0.216555 0.226599 0.237742 0.230438 0.243758 0.354757 0.355165 0.254748 0.263114 0.231964 0.232384 0.234322 0.00000 -10.07151 -10.04219 -10.04149 -9.96131 -9.93291 -9.92842 -9.92147 -9.91177 -9.91159 -9.91126 -9.90941 -9.90908 -9.89647 -9.88920 -9.88744 -1.01395 -0.98660 -0.98430 -0.89887 -0.86219 -0.79211 -0.77036 -0.72024 -0.68391 -0.67955 -0.66099 -0.63520 -0.62437 -0.61267 -0.58346 -0.56844 -0.55056 -0.53436 -0.51940 -0.50077 -0.46926 -0.46379 -0.45617 -0.42566 -0.41980 -0.41832 -0.40875 -0.40426 -0.39742 -0.38978 -0.38748 -0.37745 -0.37627 -0.37001 -0.35622 -0.35190 -0.34761 -0.34171 -0.33201 -0.32517 -0.32095 -0.31554 -0.30698 -0.30420 -0.29886 -0.28527 -0.26932 -0.26649 -0.26396 -0.24421 -0.23182 -0.22685 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77561 -18.77396 -18.77343 -14.07278 -14.07233 -10.07151 -10.04219 -10.04149 -9.96131 -9.93291 -9.92842 -9.92147 -9.91177 -9.91159 -9.91126 -9.90941 -9.90908 -9.89647 -9.88920 -9.88744 -1.01395 -0.98660 -0.98430 -0.89887 -0.86219 -0.79211 -0.77036 -0.72024 -0.68391 -0.67955 -0.66099 -0.63520 -0.62437 -0.61267 -0.58346 -0.56844 -0.55056 -0.53436 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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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13252 0.85913 0.97252 0.87182 1.05328 1.25609 1.06718 0.37257 0.42244 0.22103 1.13252 0.85913 0.97311 0.86838 1.06055 1.20573 1.11010 0.37177 0.38435 0.25345 1.13254 0.85916 0.97830 0.84986 1.03683 1.03187 1.30554 0.34553 0.24455 0.43669 1.15918 0.83101 0.83084 0.73645 1.12158 1.01681 0.98773 0.39606 0.15131 0.14942 1.15918 0.83101 0.83007 0.73851 1.12149 1.01023 0.99466 0.38950 0.12070 0.18126 1.17438 0.81381 0.72386 0.58966 0.88395 0.86894 0.82932 0.04185 0.04136 -0.09764 1.17434 0.81392 0.71711 0.68790 0.85335 0.82286 0.93328 0.03775 0.04140 0.20709 1.17437 0.81407 0.72313 0.59868 0.79633 0.87874 0.92088 0.04448 0.02977 0.10210 1.17457 0.81384 0.79164 0.28511 0.73493 0.83017 0.89998 0.14604 0.08706 0.07211 1.17458 0.81384 0.79160 0.28691 0.73840 0.81251 0.91349 0.16096 0.07736 0.10136 1.17440 0.81386 0.74960 0.42611 0.88943 0.77167 0.91980 -0.12772 0.21022 -0.29595 1.17421 0.81427 0.72093 0.73052 0.92538 0.88042 0.91358 0.21695 0.18419 0.19689 1.17422 0.81429 0.72134 0.72149 0.90985 0.90731 0.89920 0.19576 0.21620 0.17969 1.17423 0.81426 0.72056 0.72874 0.90868 0.87832 0.92413 0.20632 0.16007 0.22779 1.17446 0.81443 0.79667 0.12905 0.79500 0.85793 0.85191 0.13126 0.07844 0.22130 1.17437 0.81399 0.75060 0.56073 0.91857 0.76635 0.93415 0.02358 0.23253 0.19042 1.17439 0.81400 0.75200 0.56981 0.91947 0.76238 0.93041 0.08874 0.24110 0.19169 1.17441 0.81411 0.75367 0.54068 0.91641 0.75712 0.93216 0.04703 0.24161 0.08078 1.17442 0.81412 0.75509 0.52718 0.91317 0.75661 0.93393 0.02524 0.24107 0.09174 1.17442 0.81416 0.75516 0.54128 0.93227 0.75931 0.91057 0.14524 0.23935 -0.03055 0.51378 0.21783 0.51344 0.22751 0.50897 0.23283 0.51324 0.26387 0.50871 0.26464 0.50700 0.23054 0.50971 0.28029 0.51424 0.26156 0.51083 0.25845 0.50989 0.26447 0.51295 0.25140 0.48034 0.15749 0.48043 0.15761 0.51554 0.24097 0.51459 0.22957 0.51615 0.25584 0.51587 0.25496 0.51565 0.25312 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N 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 -0.228583 -0.219095 -0.220864 -0.380384 -0.376601 0.130490 -0.288998 -0.082545 0.164548 0.128993 0.468585 -0.757333 -0.739348 -0.743109 0.149553 -0.365277 -0.443982 -0.257958 -0.232570 -0.241213 0.268389 0.259056 0.258196 0.222886 0.226644 0.262461 0.210000 0.224199 0.230728 0.225631 0.235653 0.362169 0.361958 0.243484 0.255835 0.228009 0.229165 0.231225 0.00000 1.37509437e-01 -4.18823158e-01 -6.47012571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3495 -1.0645 -0.1645 1.1325 -109.3523 -127.8503 -122.6127 2.0234 0.0399 -0.1323 10.5861 -7.9119 -2.6743 2.0234 0.0399 -0.1323 -41.7000 -35.2757 0.1927 21.6737 3.9116 -2.2559 -44.0355 21.0632 -11.3254 4.7916 -3017.3308 -2074.8439 -1198.9313 -139.7789 -2.4008 -82.8143 -97.5317 -15.6054 -9.6138 -913.2799 -726.8009 -444.5010 -16.9996 -0.5943 -28.0973 0 -916.4567002 8.507E-9 4.844E-5 7.8705393,-5.8822798,-1.9882595,1.5043172,0.0296789,-0.0983682 C01[X(C15H18N2O3)] 0.1375094 -0.4188232 -0.0647013 @ -0.000030994 -0.000034710 -0.000078435 -0.000058008 -0.000018331 0.000067891 -0.000018249 0.000131523 0.000006402 -0.000022586 -0.000044555 0.000019153 0.000007185 -0.000022904 -0.000026691 0.000049137 -0.000009561 -0.000010286 -0.000073506 -0.000058653 0.000062818 -0.000068483 0.000010862 -0.000006765 0.000060820 0.000136143 0.000113360 0.000125143 0.000204393 -0.000083388 -0.000023476 0.000015901 -0.000019883 0.000029635 -0.000054990 0.000044902 -0.000012197 -0.000020051 -0.000083733 0.000053490 0.000044218 0.000010209 -0.000011057 -0.000245903 -0.000059604 -0.000025028 0.000005980 -0.000015201 -0.000045259 -0.000010647 0.000037350 0.000007591 -0.000001475 -0.000031931 0.000029159 -0.000017574 0.000040010 0.000031759 -0.000012838 0.000018162 0.000031669 -0.000002698 -0.000030896 0.000002820 -0.000026790 0.000028541 0.000002516 0.000017303 -0.000030034 -0.000015347 -0.000002237 -0.000000367 0.000011032 0.000010869 0.000005068 -0.000007139 0.000000485 0.000022811 -0.000005832 0.000013197 0.000001223 0.000012973 0.000020586 0.000033445 -0.000010289 -0.000010213 -0.000004034 -0.000022841 -0.000000811 -0.000006003 -0.000010754 -0.000004892 -0.000028310 -0.000007226 0.000009321 -0.000054993 -0.000001281 0.000015451 0.000039119 -0.000011088 0.000000784 -0.000010006 -0.000002139 -0.000014598 0.000010711 0.000009717 0.000000141 -0.000002616 0.000005517 -0.000012823 0.000015887 0.000012621 -0.000009905 0.000006116 256.1720999999999 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000237793 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C15H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.1720999999999 0 1 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1167.inp" -scrdir="/scratch/" chk=000237793-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 000237793 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000330 0.000084 0.067177 0.019986 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.047285e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1654.3159886027 236 552 236 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 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.1720999999999 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883566 0.000000 4.633520 4.633624 0.000000 2.298265 4.094407 2.338219 0.000000 4.096005 2.298629 2.337572 2.354221 0.000000 2.463183 2.462890 4.258861 2.529625 2.529741 0.000000 2.983913 3.109876 5.295290 3.581218 3.597664 1.604880 0.000000 3.076749 2.957563 5.339439 3.612658 3.598763 1.593495 2.656975 0.000000 1.260647 3.769616 3.656622 1.405581 2.839436 1.540887 2.508292 2.558606 0.000000 3.769955 1.261234 3.656001 2.838050 1.405406 1.540572 2.568413 2.502891 2.584720 0.000000 3.497774 3.688418 4.937916 3.589813 3.614200 2.590363 1.536788 4.011269 2.970951 3.058877 0.000000 4.402753 3.068074 6.452687 4.966540 4.426006 2.642972 1.545279 3.106457 3.919294 3.158288 2.559080 0.000000 3.062206 4.376692 6.510714 4.463542 4.989452 2.644539 3.104937 1.544421 3.173760 3.918289 4.554724 3.496569 0.000000 3.575936 3.527979 5.030309 3.615234 3.659597 2.587030 4.021753 1.550479 3.008877 3.011229 5.176316 4.586602 2.535361 0.000000 3.627482 3.627651 1.255271 1.403650 1.403724 3.003636 4.097452 4.130558 2.521643 2.521187 3.930746 5.261256 5.306763 4.000198 0.000000 4.731472 3.509958 4.938460 4.239762 3.540148 3.385468 2.585824 4.816879 3.964123 3.185518 1.420706 3.058628 5.629714 5.876013 4.106788 0.000000 3.381048 5.005225 5.226112 3.762280 4.485487 3.490511 2.558151 4.882802 3.256196 4.191803 1.419695 3.739590 5.152627 5.954983 4.374980 2.439048 0.000000 5.618156 4.723517 5.227319 4.923511 4.356175 4.637144 3.882662 6.143638 4.922209 4.359610 2.463068 4.409240 6.933282 7.109655 4.681551 1.412400 2.817584 0.000000 4.540798 5.922839 5.502350 4.520981 5.156971 4.716798 3.866615 6.197530 4.374210 5.143956 2.465607 4.908465 6.553274 7.177129 4.921133 2.822120 1.413306 2.441698 0.000000 5.545057 5.810463 5.504021 5.051798 5.104405 5.193125 4.390441 6.741068 5.099084 5.217850 2.853846 5.185565 7.335038 7.689978 5.062830 2.452210 2.449715 1.414246 1.413538 0.000000 2.547946 4.100594 5.867670 3.852601 4.424757 2.149332 1.106126 2.847092 2.580018 3.467698 2.142588 2.163712 2.728247 4.222046 4.679336 3.444692 2.591630 4.595654 3.997909 4.822183 0.000000 4.092409 2.505045 5.886086 4.430225 3.849471 2.152957 2.888303 1.106978 3.467424 2.564306 4.268845 2.774807 2.171605 2.161796 4.691300 4.843424 5.356767 6.231275 6.640422 7.017563 3.296589 0.000000 5.062319 2.398568 6.288366 5.166388 4.104516 2.924658 2.213359 3.437802 4.339075 2.863829 2.904816 1.101413 4.186062 4.743380 5.163953 2.899860 4.263713 4.240718 5.270845 5.267409 3.100447 2.872760 0.000000 4.588373 3.414753 7.033127 5.409377 4.961592 2.919911 2.204968 2.777857 4.233646 3.592522 3.519010 1.103298 2.900109 4.274245 5.800056 4.135248 4.591665 5.501580 5.854389 6.240961 2.481682 2.297286 1.777361 0.000000 4.998143 4.043368 7.217087 5.722245 5.304081 3.583262 2.170387 4.124692 4.673133 4.133915 2.736240 1.104935 4.271004 5.637207 6.065726 3.179273 3.710346 4.347536 4.751685 5.021270 2.516915 3.836081 1.790642 1.785198 0.000000 2.401862 5.047417 6.356274 4.154207 5.197897 2.936945 3.456081 2.202501 2.891735 4.347336 4.715806 4.206080 1.102425 2.825742 5.219233 5.927700 5.028251 7.121853 6.393813 7.327638 2.861088 3.101487 4.968208 3.784365 4.894649 0.000000 4.040118 4.949051 7.298821 5.354284 5.747904 3.580067 4.117320 2.169159 4.153035 4.663354 5.606219 4.257315 1.106085 2.724638 6.126755 6.612128 6.252437 7.950053 7.654923 8.412120 3.785156 2.499707 4.854839 3.456825 5.029676 1.791544 0.000000 3.421288 4.587489 7.065774 4.986663 5.428378 2.931956 2.781934 2.218636 3.608942 4.243713 4.244376 2.916968 1.103750 3.517508 5.827892 5.351805 4.830247 6.651636 6.241006 7.035951 2.247776 2.530791 3.786978 2.251445 3.486075 1.783420 1.780401 0.000000 3.068526 4.319292 4.777806 3.205138 3.903028 2.904992 4.353949 2.209428 2.724617 3.537935 5.371848 5.203558 2.806371 1.106164 3.842807 6.203210 5.908964 7.334347 7.089012 7.731231 4.378930 3.097513 5.486221 4.971982 6.190520 2.647167 3.090933 3.848729 0.000000 4.448784 4.230827 6.054282 4.698619 4.671118 3.545389 4.833591 2.185809 4.043634 3.951145 6.112283 5.168429 2.755072 1.104644 5.071761 6.816440 6.918151 8.098924 8.186679 8.716853 4.952940 2.494288 5.327062 4.644190 6.204228 3.154364 2.479093 3.760075 1.780896 0.000000 4.170764 3.057571 4.467633 3.564871 3.052966 2.818806 4.349304 2.221373 3.323528 2.642343 5.314685 4.870094 3.516682 1.105693 3.549887 5.769058 6.200334 6.940333 7.305131 7.635337 4.785379 2.522756 4.786883 4.708237 5.961014 3.856016 3.741829 4.397778 1.795302 1.779480 0.000000 2.481218 5.118479 2.535667 1.025469 3.273861 3.449077 4.372762 4.431263 2.077107 3.863083 4.256739 5.834378 5.079481 4.318209 2.066113 4.967586 4.108586 5.470425 4.705770 5.357336 4.468292 5.335536 6.114260 6.269302 6.516630 4.571706 5.954245 5.619457 3.687915 5.348158 4.340898 0.000000 5.119892 2.483328 2.535137 3.274133 1.025409 3.449471 4.406108 4.402373 3.864478 2.077928 4.311728 5.027511 5.864313 4.364491 2.066626 3.921888 5.243116 4.583955 5.758287 5.472023 5.320785 4.472261 4.505623 5.589627 5.880119 6.151728 6.552464 6.290773 4.699714 5.285459 3.573592 4.106587 0.000000 5.249781 2.807791 5.155844 4.637181 3.392937 3.422373 2.802394 4.667102 4.342627 2.870284 2.185265 2.823769 5.640953 5.699153 4.298817 1.096213 3.437560 2.170315 3.918155 3.439257 3.828647 4.461579 2.283651 3.847254 3.092505 6.117729 6.516832 5.393639 6.203429 6.561794 5.479557 5.492318 3.592574 0.000000 2.811585 5.517968 5.623344 3.813342 4.988589 3.588267 2.744999 4.770693 3.100486 4.619119 2.177362 4.022026 4.743363 5.824631 4.730315 3.433731 1.096850 3.914429 2.176896 3.441417 2.327840 5.392934 4.751331 4.672330 4.009774 4.438976 5.834568 4.417385 5.648095 6.730697 6.244818 4.013927 5.859663 4.346527 0.000000 6.609077 5.048774 5.626035 5.697967 4.776489 5.421116 4.758857 6.884308 5.814748 4.881209 3.451687 5.078668 7.789460 7.788774 5.225041 2.174607 3.913484 1.095924 3.436499 2.179374 5.565646 6.855452 4.704706 6.168906 5.012366 8.053825 8.763706 7.523673 8.087038 8.759331 7.497019 6.270359 4.772515 2.490986 5.010330 0.000000 4.917446 6.942494 6.074348 5.068271 6.030060 5.540377 4.733904 6.967818 4.972638 6.089090 3.453792 5.835597 7.177982 7.896248 5.602264 3.917930 2.176258 3.437432 1.095842 2.180101 4.670791 7.506181 6.289423 6.720335 5.626166 6.879012 8.280663 6.866882 7.685884 8.901346 8.088690 5.045412 6.662060 5.013955 2.501593 4.346064 0.000000 6.495758 6.769518 6.074999 5.891663 5.947858 6.251264 5.486105 7.813004 6.077153 6.198128 3.949526 6.246709 8.415878 8.711445 5.820667 3.445505 3.444084 2.182473 2.182120 1.095681 5.894724 8.092279 6.283179 7.312376 6.028077 8.373014 9.497249 8.119338 8.716762 9.754417 8.612359 6.091606 6.215631 4.342622 4.347755 2.514167 2.516065 0.000000 C15H18N2O3 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 0 256.1720999999999 AuxInfo=1/0/N:13,14,12,20,18,19,16,17,8,7,11,9,10,15,6,4,5,1,2,3/E:(1,2)(5,6)(7,8)(12,13)(16,17)(18,19)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1/rA:38O1O1O1NNCCCC3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1s4s6;s2s5s6;s7;s7;s8;s8;s3s4s5;s11;s11;s16;s17;s18s19;s7;s8;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s5;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4738663 0.3189684 0.2762129 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= 12246 NPrTT= 62602 LenC2= 11356 LenP2D= 37421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 9.15D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 229 229 229 229 229 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -915.931497269525 -915.491050241914 0.440447027611 -916.226533700269 -0.735483458355 -916.446334903451 -0.219801203182 -916.454028410463 -0.007693507012 -916.456369601627 -0.002341191164 -916.456528027173 -0.000158425545 -916.456575621232 -0.000047594060 -916.456583546034 -0.000007924802 -916.456720056279 -0.000136510245 -916.456719265964 0.000000790315 -916.456721004074 -0.000001738110 -916.456721242674 -0.000000238600 -916.456721385705 -0.000000143030 -916.456721392192 -0.000000006487 -916.456721392455 -0.000000000262 -916.456721392557 -0.000000000103 -916.456721392530 0.000000000027 -916.456721393 18 9.120102642089e+02 -5.444898845772e+03 1.962115871568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729672. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 3.17D+02 8.49D+00. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.18D+02 2.21D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 3.48D-01 8.50D-02. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 2.01D-04 1.69D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 73 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.47D-08 2.08D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 9 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 4.20D-12 1.53D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.61D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 541 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.399 -24.018 166.407 1.625 2.107 167.521 305.486 -72.699 315.617 6.355 10.209 373.705 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5175.500S Tue Jan 9 17:12:15 2018 -18.77560 -18.77397 -18.77342 -14.07280 -14.07235 -10.07151 -10.04219 -10.04149 -9.96131 -9.93290 -9.92841 -9.92147 -9.91175 -9.91157 -9.91124 -9.90939 -9.90907 -9.89646 -9.88921 -9.88744 -1.01395 -0.98660 -0.98429 -0.89887 -0.86220 -0.79211 -0.77035 -0.72024 -0.68391 -0.67954 -0.66099 -0.63521 -0.62436 -0.61267 -0.58345 -0.56844 -0.55055 -0.53436 -0.51940 -0.50076 -0.46926 -0.46379 -0.45617 -0.42565 -0.41979 -0.41831 -0.40875 -0.40426 -0.39741 -0.38978 -0.38747 -0.37745 -0.37626 -0.37000 -0.35622 -0.35190 -0.34761 -0.34170 -0.33201 -0.32516 -0.32094 -0.31553 -0.30698 -0.30420 -0.29886 -0.28526 -0.26932 -0.26649 -0.26396 -0.24422 -0.23180 -0.22685 -0.22572 -0.09792 -0.06742 -0.04512 -0.04150 -0.00607 0.04305 0.06347 0.07050 0.08279 0.08730 0.08915 0.10392 0.10605 0.11080 0.12050 0.12093 0.12594 0.13065 0.13134 0.13313 0.14244 0.14706 0.15237 0.15697 0.15820 0.16219 0.16598 0.17342 0.17758 0.18315 0.18882 0.19839 0.20602 0.21294 0.21549 0.21773 0.23042 0.23635 0.24565 0.25571 0.26381 0.27299 0.27802 0.28546 0.28740 0.29331 0.30613 0.31621 0.31856 0.32283 0.33413 0.33926 0.34271 0.34973 0.36347 0.36552 0.37178 0.37713 0.38386 0.39235 0.40211 0.40751 0.41134 0.41446 0.41702 0.42826 0.43299 0.43530 0.45017 0.45631 0.45898 0.47406 0.48008 0.48653 0.49425 0.50613 0.51398 0.53559 0.54116 0.54999 0.56920 0.57313 0.58370 0.60818 0.61251 0.62788 0.63345 0.64340 0.66377 0.67803 0.68036 0.69610 0.70928 0.71860 0.74363 0.77285 0.77993 0.79760 0.80177 0.81589 0.82544 0.83468 0.85716 0.86576 0.87571 0.88447 0.89834 0.91133 0.93047 0.95044 0.95534 0.95738 0.97816 1.00022 1.01300 1.01631 1.05059 1.06489 1.06971 1.09862 1.10640 1.11867 1.13016 1.15017 1.17790 1.19027 1.19779 1.20247 1.21944 1.23282 1.25227 1.26299 1.29696 1.30834 1.34819 1.37366 1.42870 1.44842 1.48382 1.53577 1.62463 1.74729 1.81191 22.30922 22.33198 22.43550 22.48790 22.55284 22.55549 22.57265 22.62276 22.64860 22.65536 22.66303 22.67083 22.68329 22.71791 22.78213 31.44967 31.47900 41.50535 41.55168 41.58252 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O N N 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 -0.228612 -0.219103 -0.220903 -0.380453 -0.376617 0.129992 -0.288872 -0.082399 0.164651 0.129059 0.468644 -0.757192 -0.739425 -0.742929 0.149672 -0.365299 -0.443897 -0.258006 -0.232545 -0.241242 0.268397 0.259010 0.258206 0.222864 0.226622 0.262489 0.210022 0.224227 0.230673 0.225596 0.235591 0.362183 0.361988 0.243411 0.255821 0.228001 0.229161 0.231216 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 O N N C C C C C C C C C C C C C C C -0.228612 -0.219103 -0.220903 -0.018270 -0.014629 0.129992 -0.020475 0.176611 0.164651 0.129059 0.468644 -0.049499 -0.042687 -0.051070 0.149672 -0.121889 -0.188076 -0.030006 -0.003384 -0.010026 0.00000 7.80359904e-02 -4.38364347e-01 -9.46715089e-03 1.90399289e+02 -2.40179792e+01 1.66407498e+02 1.62533957e+00 2.10720507e+00 1.67521143e+02 -8.9882 -0.0003 -0.0001 0.0008 7.5025 11.6008 28.6808 33.8728 64.1676 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4391 33.7776 64.0355 72.1537 100.7308 142.9277 151.6085 162.2194 171.8290 196.5159 202.7037 205.3012 216.5656 228.2832 245.1904 260.5382 290.9373 325.6923 357.4191 374.0270 382.4116 405.0436 418.1939 460.4933 483.6318 505.9517 532.1614 581.4682 590.2342 616.5123 640.0134 658.5023 670.7036 692.8214 702.1530 712.4869 761.2021 770.2466 782.4691 789.5007 861.0727 880.0062 926.2727 930.9590 934.4178 938.9011 964.3386 974.0113 984.2288 990.0957 998.3086 1000.5696 1019.0690 1037.2801 1065.9030 1080.8603 1109.7026 1142.6415 1145.4316 1174.1437 1178.2759 1195.6299 1208.8175 1216.6608 1273.5554 1294.5501 1316.4641 1325.3068 1333.7101 1350.9546 1370.8472 1376.1594 1377.8227 1382.7764 1388.3832 1399.0936 1405.3994 1443.4354 1464.3513 1469.4050 1470.8954 1483.4763 1485.6629 1488.7124 1494.4256 1590.1833 1601.7218 1611.8079 1637.9898 1679.9341 2975.9994 2989.0628 2999.0685 3010.4358 3014.7921 3069.9952 3073.0355 3078.1303 3087.7086 3101.7583 3107.9453 3121.5072 3125.6728 3138.0006 3146.9499 3163.7864 3517.5089 3518.9640 5.4011 6.2879 3.5337 4.9336 2.8812 4.4442 4.8520 7.1857 4.1652 4.0635 1.2134 1.3161 2.4722 1.7445 1.8235 3.2113 3.0625 3.5876 9.7143 3.9060 9.1176 2.8475 2.6784 3.1166 10.1206 4.0303 3.5305 4.4742 6.1605 6.3585 4.3874 2.7149 2.6853 3.9211 3.7529 1.6808 1.9744 3.4024 2.0056 1.6990 1.2444 2.7667 1.3401 1.4541 1.7468 2.6113 1.6788 3.1613 1.3989 5.6728 2.3935 1.5354 2.5653 1.9137 2.1641 1.9622 1.8626 2.4824 2.6203 1.0674 2.0480 1.1422 3.4104 2.7309 1.7878 1.5759 1.3657 2.0199 1.4393 1.3851 7.3087 1.5169 2.3433 2.9768 1.4119 1.1996 1.2012 2.0623 1.0560 1.0694 1.0495 1.3945 1.4021 1.0554 1.0527 5.8165 6.2833 5.9316 8.1007 5.5860 1.0360 1.0371 1.0369 1.0841 1.0842 1.1000 1.0986 1.0980 1.0986 1.0991 1.0989 1.0852 1.0875 1.0918 1.0961 1.1014 1.0756 1.0781 0.0026 0.0042 0.0085 0.0151 0.0172 0.0535 0.0657 0.1114 0.0725 0.0925 0.0294 0.0327 0.0683 0.0536 0.0646 0.1284 0.1527 0.2242 0.7312 0.3219 0.7856 0.2752 0.2760 0.3894 1.3947 0.6079 0.5891 0.8913 1.2645 1.4239 1.0588 0.6936 0.7117 1.1089 1.0901 0.5027 0.6740 1.1893 0.7235 0.6239 0.5436 1.2624 0.6774 0.7425 0.8986 1.3563 0.9198 1.7670 0.7984 3.2764 1.4054 0.9057 1.5696 1.2132 1.4486 1.3506 1.3514 1.9096 2.0255 0.8670 1.6752 0.9620 2.9361 2.3817 1.7084 1.5560 1.3945 2.0904 1.5084 1.4895 8.0922 1.6926 2.6210 3.3536 1.6035 1.3835 1.3979 2.5317 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