Gaussian 09 GINC-KIMIK2027 CBGUSER 000208219 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 274.2087999999998 0 1 AuxInfo=1/0/N:22,4,20,21,16,15,5,6,18,19,13,12,7,8,17,11,10,14,9,3,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41O1O1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s2s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15768.inp" -scrdir="/scratch/" chk=000208219.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 000208219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 14 7 8 9 5 6 23 24 7 25 26 8 27 28 29 30 31 32 10 11 12 13 14 15 33 16 34 17 16 35 36 18 19 20 37 21 38 22 39 22 40 41 1.2267 1.2132 1.4907 1.4864 1.3881 1.5346 1.5348 1.1061 1.1073 1.5371 1.1059 1.1079 1.5376 1.1071 1.1062 1.1124 1.1164 1.1117 1.1161 1.5056 1.4004 1.4008 1.4005 1.5081 1.3977 1.091 1.3979 1.0904 1.4884 1.3987 1.0896 1.0897 1.402 1.4058 1.3981 1.0958 1.3954 1.0925 1.3981 1.0894 1.4 1.0884 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 1 1 3 9 9 11 10 10 13 10 10 15 11 11 16 2 2 11 12 12 16 13 13 15 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 10 10 11 12 12 13 14 14 15 33 33 16 34 34 11 17 17 16 35 35 15 36 36 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 114.5291 119.1906 124.2298 111.0139 109.9547 109.8803 109.9546 109.8497 106.0685 111.2765 110.3299 109.9095 109.5098 109.6742 106.0026 111.1092 109.8435 110.264 109.912 109.4654 106.1242 110.9519 107.9124 109.2038 110.7727 110.6031 107.2824 110.9696 110.8093 107.6387 110.7427 110.6487 105.8694 121.0052 120.6157 118.256 121.6735 118.14 120.0747 119.9059 121.7622 118.3014 119.8816 119.8401 120.274 119.9406 120.0029 120.0562 120.026 122.768 117.1599 120.0724 119.879 120.0477 120.1238 119.8472 120.029 121.9986 118.0873 119.9088 119.7834 120.6734 119.5294 120.0725 119.3809 120.5457 120.1921 119.6484 120.1587 119.8921 120.0333 120.0735 120.1419 119.9603 119.8971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 3 3 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 10 10 33 33 11 11 34 34 2 2 11 11 12 12 35 35 14 14 19 19 14 14 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 29 30 5 29 30 6 31 32 6 31 32 1 10 1 10 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 11 12 11 12 13 14 13 14 15 33 15 33 16 34 16 34 2 17 2 17 16 35 16 35 15 36 15 36 18 19 18 19 13 36 13 36 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 41 54.457 -67.0688 176.6232 -109.9523 128.522 12.214 -54.7192 -178.1835 66.4884 108.7944 -14.6699 -129.998 -9.7303 174.2798 -172.5288 11.4813 54.4669 176.2351 -67.2216 176.3652 -61.8666 54.6767 -67.2488 54.5194 171.0627 -54.6266 67.2059 -176.1807 -176.5249 -54.6924 61.9209 67.107 -171.0605 -54.4472 -53.3816 66.4516 -174.7293 -175.6252 -55.7921 63.0271 68.4438 -171.723 -52.9039 53.8655 177.368 -65.5548 -67.9271 55.5754 172.6526 175.8853 -60.6123 56.465 -103.7074 72.4498 72.2988 -111.544 175.9166 -6.126 -0.1676 177.7898 -176.3248 2.9194 -0.1039 179.1403 0.2153 -179.9739 -177.8123 1.9985 -94.1274 88.2755 83.8616 -93.7355 0.328 179.9903 -178.9129 0.7494 0.0084 -179.964 -179.8023 0.2253 153.0964 -26.0645 -29.3777 151.4614 -0.2807 179.6916 -179.9425 0.0298 -179.8534 -1.2109 -0.7074 177.9351 -179.6932 0.64 1.1277 -178.5391 -0.1131 179.5456 -178.7712 0.8875 -0.7229 179.6556 178.94 -0.6815 0.5197 -179.7731 -179.1373 0.5699 -0.0996 -179.807 179.5217 -0.1857 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 240 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 13004 LenP2D= 41572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 6.24D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00267 0.00493 0.00535 0.00649 0.00994 0.01178 0.01405 0.01681 0.01744 0.01909 0.02055 0.02084 0.02089 0.02095 0.02097 0.02101 0.02105 0.02108 0.02109 0.02112 0.02114 0.02126 0.02136 0.02146 0.02192 0.02594 0.03299 0.03559 0.03969 0.04226 0.04346 0.04753 0.04883 0.04941 0.05271 0.05552 0.05803 0.06074 0.06803 0.07938 0.07987 0.08059 0.08242 0.09189 0.09249 0.09442 0.11996 0.12428 0.15659 0.15937 0.15986 0.15999 0.16000 0.16001 0.16007 0.16011 0.16068 0.16079 0.16642 0.21925 0.22004 0.22014 0.22301 0.22314 0.22703 0.23540 0.24426 0.24663 0.24799 0.25235 0.25668 0.26510 0.27481 0.28082 0.28397 0.28532 0.30746 0.31302 0.31774 0.32060 0.32200 0.32357 0.32431 0.32740 0.32828 0.32878 0.32916 0.33007 0.33022 0.33039 0.33411 0.34009 0.34538 0.34683 0.34728 0.34790 0.34847 0.34852 0.34871 0.34963 0.35165 0.39034 0.41521 0.41682 0.41797 0.44449 0.44852 0.45452 0.45710 0.45779 0.45850 0.46041 0.47726 0.49918 0.50584 0.73027 0.95012 RFO step: Lambda=-1.55326178D-07. 1 2 3 0.00194034 0.00000134 0.00000000 0.00000075 0.00000029 0.00000029 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 R43 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 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 2.41366 2.40542 2.80213 2.80166 2.62289 2.92196 2.92208 2.09026 2.09763 2.91898 2.09132 2.09248 2.92640 2.09368 2.09157 2.09858 2.08159 2.07967 2.09687 2.85995 2.69622 2.67836 2.68363 2.85754 2.66490 2.06890 2.66292 2.06889 2.83303 2.67484 2.06995 2.06968 2.68495 2.68939 2.66745 2.06772 2.65934 2.06987 2.67123 2.06913 2.67928 2.07046 2.07105 2.00598 2.07485 2.19707 1.92641 1.92974 1.90792 1.92563 1.90771 1.86527 1.93323 1.93130 1.91827 1.90343 1.90291 1.87350 1.94174 1.91288 1.93353 1.90459 1.89518 1.87445 1.94384 1.88299 1.87344 1.91646 1.94725 1.89790 1.93356 1.91170 1.90178 1.92716 1.91062 1.87800 2.13661 2.08038 2.06608 2.15260 2.04591 2.08323 2.08026 2.16612 2.03632 2.11004 2.06754 2.10560 2.11117 2.06545 2.10654 2.07047 2.10424 2.10769 2.09102 2.09321 2.09895 2.08951 2.09407 2.09959 2.13776 2.06126 2.08290 2.09615 2.10071 2.08631 2.10178 2.06377 2.11756 2.09832 2.08788 2.09696 2.09344 2.09554 2.09418 2.09367 2.09486 2.09466 0.95663 -1.14777 3.09285 -2.08120 2.09758 0.05501 -0.94958 -3.07967 1.15340 2.07984 -0.05025 -2.10037 0.13643 -2.98876 -2.88898 0.26901 0.95542 3.06857 -1.14845 3.09096 -1.07908 0.98709 -1.14343 0.96971 3.03588 -0.95855 1.14935 -3.06849 -3.09650 -0.98860 1.07674 1.14043 -3.03485 -0.96951 -0.94099 1.14362 -3.03407 -3.07053 -0.98592 1.11957 1.17199 -3.02658 -0.92109 0.93791 3.05894 -1.15980 -1.17485 0.94617 3.01062 3.07022 -1.09194 0.97251 -2.13040 0.95290 0.99533 -2.20456 3.13634 -0.04002 0.05423 -3.12213 -3.12040 0.01712 -0.03469 3.10283 -0.04043 3.10825 3.13337 -0.00113 -2.29304 0.89085 0.81459 -2.28471 0.00011 -3.13768 -3.13732 0.00807 0.00597 -3.12867 3.14031 0.00566 -2.79454 0.29258 0.30393 -2.89214 0.01446 -3.13411 -3.13095 0.00367 3.09354 -0.04332 0.00707 -3.12978 -3.10460 0.02445 -0.01573 3.11332 0.00464 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0.00001 0.00000 0.00027 0.00037 0.00033 -0.00001 0.00009 0.00005 -0.00017 -0.00026 -0.00027 0.00012 0.00003 0.00002 -0.00007 0.00049 -0.00038 0.00019 0.00002 -0.00002 0.00005 0.00004 0.00001 0.00007 0.00005 0.00001 0.00008 0.00012 0.00007 0.00013 0.00010 0.00005 0.00011 0.00009 0.00004 0.00010 -0.00017 -0.00027 -0.00019 -0.00014 -0.00024 -0.00016 -0.00017 -0.00027 -0.00019 -0.00006 -0.00001 0.00008 -0.00005 0.00000 0.00009 -0.00005 0.00000 0.00009 0.00073 0.00043 0.00018 -0.00012 -0.00041 -0.00021 -0.00010 0.00010 0.00024 0.00017 -0.00005 -0.00012 0.00024 0.00017 0.00005 -0.00002 0.00091 0.00018 0.00111 0.00038 0.00006 -0.00002 0.00014 0.00005 -0.00022 -0.00007 -0.00015 0.00000 -0.00073 -0.00064 0.00003 0.00011 0.00007 -0.00008 0.00016 0.00000 0.00013 -0.00002 0.00005 -0.00010 -0.00007 -0.00010 0.00001 -0.00002 -0.00008 -0.00009 0.00007 0.00006 -0.00005 -0.00008 -0.00001 -0.00004 0.00005 0.00005 0.00006 0.00006 0.00002 0.00001 0.00005 0.00004 0.00007 -0.00005 0.00008 0.00002 -0.00030 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-0.00172 0.00020 0.00026 0.00017 0.00181 0.00187 0.00179 0.00110 0.00118 -0.00058 -0.00049 0.00008 0.00007 0.00013 0.00015 0.00013 0.00019 0.00009 0.00007 0.00013 -0.00024 -0.00030 -0.00020 -0.00030 -0.00036 -0.00027 -0.00027 -0.00033 -0.00023 0.00020 0.00006 0.00019 0.00020 0.00006 0.00019 0.00018 0.00004 0.00017 0.00006 -0.00004 -0.00006 0.00007 -0.00003 -0.00005 0.00006 -0.00005 -0.00006 0.00047 0.00028 0.00039 0.00021 -0.00035 -0.00124 -0.00016 -0.00105 0.00035 0.00035 0.00017 0.00017 0.00001 -0.00013 0.00084 0.00071 0.00045 0.00055 -0.00042 -0.00032 -0.00002 0.00004 -0.00002 0.00005 0.00014 0.00007 0.00027 0.00020 0.00013 -0.00011 0.00003 -0.00021 -0.00013 -0.00006 -0.00020 -0.00012 -0.00006 -0.00028 0.00018 -0.00004 0.00007 0.00004 -0.00017 -0.00019 -0.00010 -0.00009 0.00011 0.00012 0.00008 0.00009 0.00011 0.00011 0.00001 0.00004 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00015 0.00002 0.00003 -0.00004 -0.00037 0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00005 0.00004 0.00000 0.00016 0.00001 0.00014 0.00010 -0.00002 -0.00003 0.00000 -0.00007 0.00002 0.00003 0.00010 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00006 0.00008 0.00004 0.00008 0.00002 0.00001 0.00002 0.00002 0.00006 -0.00002 0.00014 0.00005 0.00002 -0.00006 0.00003 -0.00002 -0.00002 -0.00009 0.00002 0.00005 -0.00001 -0.00004 0.00007 -0.00005 0.00006 0.00005 -0.00009 -0.00004 0.00008 0.00000 -0.00023 -0.00005 0.00007 0.00012 0.00008 -0.00003 -0.00007 0.00007 0.00008 -0.00012 0.00008 -0.00012 -0.00022 0.00034 0.00003 -0.00002 -0.00003 0.00005 -0.00016 0.00010 -0.00003 -0.00004 0.00006 -0.00003 -0.00007 0.00010 0.00020 -0.00013 -0.00005 0.00003 0.00005 -0.00008 0.00001 0.00005 -0.00007 -0.00009 0.00003 0.00005 -0.00004 0.00003 0.00001 -0.00001 0.00008 -0.00008 0.00004 -0.00003 -0.00001 0.00000 -0.00005 0.00005 -0.00003 0.00002 0.00002 -0.00002 0.00004 0.00010 -0.00179 -0.00173 -0.00167 0.00003 0.00000 -0.00010 0.00193 0.00190 0.00181 0.00102 0.00167 -0.00095 -0.00030 0.00010 0.00005 0.00018 0.00019 0.00013 0.00026 0.00013 0.00008 0.00021 -0.00012 -0.00024 -0.00007 -0.00020 -0.00031 -0.00015 -0.00018 -0.00029 -0.00013 0.00003 -0.00021 0.00000 0.00006 -0.00018 0.00004 0.00000 -0.00024 -0.00002 0.00000 -0.00005 0.00002 0.00002 -0.00003 0.00004 0.00001 -0.00005 0.00002 0.00120 0.00071 0.00058 0.00008 -0.00076 -0.00145 -0.00026 -0.00095 0.00059 0.00051 0.00012 0.00004 0.00024 0.00004 0.00089 0.00069 0.00136 0.00073 0.00069 0.00006 0.00004 0.00002 0.00012 0.00010 -0.00008 0.00000 0.00012 0.00020 -0.00060 -0.00076 0.00005 -0.00010 -0.00006 -0.00014 -0.00004 -0.00012 0.00007 -0.00029 0.00023 -0.00014 0.00000 -0.00006 -0.00015 -0.00021 -0.00018 -0.00018 0.00018 0.00018 0.00003 0.00001 0.00009 0.00007 0.00006 0.00010 0.00006 0.00010 0.00001 -0.00002 0.00004 0.00000 2.41381 2.40544 2.80216 2.80162 2.62252 2.92197 2.92203 2.09028 2.09763 2.91897 2.09130 2.09247 2.92643 2.09366 2.09156 2.09861 2.08154 2.07971 2.09686 2.86011 2.69623 2.67850 2.68373 2.85752 2.66487 2.06890 2.66285 2.06891 2.83306 2.67494 2.06997 2.06970 2.68494 2.68937 2.66748 2.06777 2.65942 2.06991 2.67131 2.06915 2.67929 2.07048 2.07106 2.00605 2.07483 2.19721 1.92647 1.92976 1.90786 1.92566 1.90769 1.86525 1.93315 1.93132 1.91832 1.90342 1.90287 1.87357 1.94169 1.91294 1.93358 1.90449 1.89515 1.87452 1.94384 1.88276 1.87339 1.91653 1.94737 1.89798 1.93353 1.91163 1.90185 1.92724 1.91050 1.87808 2.13649 2.08016 2.06642 2.15262 2.04588 2.08321 2.08031 2.16595 2.03642 2.11001 2.06750 2.10566 2.11114 2.06538 2.10664 2.07068 2.10411 2.10764 2.09105 2.09326 2.09887 2.08952 2.09412 2.09952 2.13767 2.06129 2.08295 2.09610 2.10075 2.08633 2.10177 2.06386 2.11749 2.09836 2.08785 2.09695 2.09344 2.09549 2.09423 2.09364 2.09487 2.09467 0.95661 -1.14773 3.09294 -2.08299 2.09586 0.05334 -0.94954 -3.07968 1.15330 2.08178 -0.04835 -2.09856 0.13745 -2.98709 -2.88994 0.26871 0.95552 3.06861 -1.14828 3.09115 -1.07894 0.98735 -1.14330 0.96979 3.03608 -0.95867 1.14912 -3.06857 -3.09671 -0.98891 1.07658 1.14026 -3.03514 -0.96964 -0.94096 1.14341 -3.03407 -3.07047 -0.98610 1.11961 1.17200 -3.02682 -0.92111 0.93792 3.05889 -1.15978 -1.17483 0.94614 3.01066 3.07022 -1.09199 0.97253 -2.12920 0.95361 0.99591 -2.20447 3.13558 -0.04146 0.05397 -3.12308 -3.11981 0.01763 -0.03457 3.10288 -0.04019 3.10830 3.13426 -0.00044 -2.29168 0.89158 0.81527 -2.28465 0.00015 -3.13766 -3.13720 0.00817 0.00589 -3.12867 3.14043 0.00586 -2.79514 0.29182 0.30399 -2.89224 0.01439 -3.13425 -3.13099 0.00355 3.09361 -0.04361 0.00730 -3.12992 -3.10460 0.02439 -0.01588 3.11311 0.00445 3.13819 -3.14147 -0.00774 0.01263 -3.13548 -3.11597 0.01911 -0.00781 3.13628 -3.14150 0.00258 -0.00074 3.13837 -3.13582 0.00328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000132 0.000017 0.007468 0.001940 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.799198e-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 R40 R41 R42 R43 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 9 14 7 8 9 5 6 23 24 7 25 26 8 27 28 29 30 31 32 10 11 12 13 14 15 33 16 34 17 16 35 36 18 19 20 37 21 38 22 39 22 40 41 1.2773 1.2729 1.4828 1.4826 1.388 1.5462 1.5463 1.1061 1.11 1.5447 1.1067 1.1073 1.5486 1.1079 1.1068 1.1105 1.1015 1.1005 1.1096 1.5134 1.4268 1.4173 1.4201 1.5121 1.4102 1.0948 1.4092 1.0948 1.4992 1.4155 1.0954 1.0952 1.4208 1.4232 1.4116 1.0942 1.4073 1.0953 1.4136 1.0949 1.4178 1.0956 1.0959 -DE/DX = 0.0001|-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 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 7 7 8 5 5 5 6 6 23 4 4 4 7 7 25 4 4 4 8 8 27 3 3 3 5 5 29 3 3 3 6 6 31 1 1 3 9 9 11 10 10 13 10 10 15 11 11 16 2 2 11 12 12 16 13 13 15 14 14 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 3 3 3 4 4 4 4 4 4 5 5 5 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 8 9 9 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 3 10 10 11 12 12 13 14 14 15 33 33 16 34 34 11 17 17 16 35 35 15 36 36 18 19 19 20 37 37 21 38 38 22 39 39 22 40 40 21 41 41 114.9345 118.8799 125.883 110.3754 110.5659 109.3159 110.3304 109.3038 106.8724 110.766 110.6551 109.9087 109.0582 109.0288 107.3437 111.2535 109.5997 110.783 109.1247 108.5861 107.3979 111.3736 107.8872 107.34 109.8052 111.5694 108.7417 110.7851 109.5325 108.964 110.4181 109.4702 107.6014 122.4187 119.1969 118.3778 123.3346 117.2218 119.3605 119.19 124.1094 116.6726 120.8962 118.4613 120.6421 120.9613 118.3416 120.6958 118.6294 120.5641 120.7616 119.8067 119.9321 120.2608 119.72 119.9814 120.2974 122.4845 118.1014 119.3415 120.1004 120.362 119.537 120.423 118.2456 121.3275 120.2248 119.6268 120.1469 119.9455 120.0655 119.988 119.9585 120.0264 120.015 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 8 8 8 9 9 9 7 7 7 9 9 9 7 7 8 8 6 6 6 23 23 23 24 24 24 5 5 5 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 1 1 3 3 9 9 12 12 9 9 11 11 10 10 14 14 10 10 13 13 10 10 33 33 11 11 34 34 2 2 11 11 12 12 35 35 14 14 19 19 14 14 18 18 17 17 37 37 17 17 38 38 18 18 39 39 19 19 40 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 29 30 5 29 30 6 31 32 6 31 32 1 10 1 10 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 3 29 30 3 29 30 3 29 30 3 31 32 3 31 32 3 31 32 11 12 11 12 13 14 13 14 15 33 15 33 16 34 16 34 2 17 2 17 16 35 16 35 15 36 15 36 18 19 18 19 13 36 13 36 20 37 20 37 21 38 21 38 22 39 22 39 22 40 22 40 21 41 21 41 20 41 20 54.8107 -65.7624 177.207 -119.2442 120.1826 3.152 -54.4067 -176.4522 66.0848 119.1663 -2.8792 -120.3422 7.8167 -171.2435 -165.5266 15.4131 54.7416 175.8158 -65.8016 177.0992 -61.8266 56.556 -65.5138 55.5604 173.943 -54.9208 65.8532 -175.8117 -177.4166 -56.6426 61.6925 65.342 -173.884 -55.549 -53.9147 65.5247 -173.8395 -175.9284 -56.489 64.1468 67.1502 -173.4104 -52.7746 53.7385 175.2646 -66.4514 -67.3142 54.2118 172.4958 175.9105 -62.5634 55.7206 -122.0631 54.5969 57.0282 -126.3118 179.6991 -2.2927 3.107 -178.8848 -178.7858 0.9808 -1.9874 177.7792 -2.3166 178.0898 179.5289 -0.0647 -131.3817 51.0419 46.6723 -130.904 0.0061 -179.7761 -179.7553 0.4624 0.3422 -179.2596 179.9262 0.3245 -160.1152 16.7634 17.4141 -165.7072 0.8283 -179.5713 -179.3902 0.2103 177.2468 -2.4819 0.4054 -179.3233 -177.8807 1.4006 -0.901 178.3803 0.2656 179.8157 -180.0034 -0.4534 0.7216 -179.6502 -178.5373 1.091 -0.4507 179.6898 -179.9984 0.142 -0.0432 179.8164 -179.6717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 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6.619797 6.319884 5.720898 3.833311 5.067977 4.441856 3.308855 7.060404 4.965257 8.087624 7.261898 4.343473 0.000000 4.089783 5.806084 5.181217 7.686816 6.687152 7.635736 5.207271 6.362713 4.573159 5.069671 5.112597 5.977044 6.095773 4.728887 6.818920 6.877064 3.443995 2.172433 3.921119 1.094938 3.445040 2.179826 8.706500 7.711984 6.975732 6.991195 7.949027 8.484148 5.100372 4.572716 6.619509 6.338712 6.262910 6.471633 7.650277 7.743882 2.492265 5.015948 0.000000 6.263453 4.898231 5.518820 6.887603 6.522565 7.091734 5.260929 5.943304 5.953626 6.529746 6.023066 7.909895 7.090403 4.679643 8.737052 8.377780 3.449330 3.927803 2.173874 3.443936 1.095641 2.182539 7.908292 6.286169 6.606226 7.400371 7.933130 7.546553 4.340047 5.371774 6.475221 5.193688 8.448219 7.038154 9.799620 9.224381 5.021947 2.525757 4.350297 0.000000 5.676452 6.139759 5.910377 7.784022 6.942216 8.035569 5.549186 6.849791 5.877172 6.572917 6.375361 7.761603 7.465141 5.429222 8.661523 8.533514 3.931652 3.441645 3.438426 2.179371 2.183085 1.095950 8.798943 7.465928 6.965654 7.573790 8.637092 8.754346 4.956044 5.149011 7.346651 6.452066 8.123494 7.619147 9.615768 9.410767 4.339735 4.356637 2.511866 2.513660 0.000000 0.3064482 0.2971911 0.2032828 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 251 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14535 NPrTT= 74439 LenC2= 13198 LenP2D= 42429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 250 250 251 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -938.983471467207 -938.917479197710 0.065992269497 -939.232717915586 -0.315238717876 -939.173665918137 0.059051997448 -939.344522073856 -0.170856155719 -939.378539054017 -0.034016980160 -939.380829647238 -0.002290593222 -939.381247386102 -0.000417738863 -939.381296923001 -0.000049536899 -939.381280558160 0.000016364841 -939.381278465469 0.000002092691 -939.381281523475 -0.000003058005 -939.381281490697 0.000000032778 -939.381281592677 -0.000000101980 -939.381281605295 -0.000000012617 -939.381281605788 -0.000000000493 -939.381281605782 0.000000000006 -939.381281605807 -0.000000000025 -939.381281606 18 9.355396367832e+02 -5.713040602733e+03 2.075414608132e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.45825848e-01 -2.51097815e-01 -2.25619412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020614479 0.014573375 0.066611257 -0.025754861 0.025001970 -0.070496431 -0.009941212 -0.003563843 -0.003351201 -0.008273084 0.001097902 -0.001347450 -0.002798054 0.002278100 0.004242145 -0.003012137 -0.003083616 -0.003736771 0.010692958 0.004114806 0.004190209 0.007048471 -0.000887108 -0.006257010 -0.015434753 -0.004312314 -0.053619110 -0.009507015 0.007235884 0.002583100 0.004374289 0.003808386 -0.002653436 -0.004386152 -0.001861473 0.006166035 0.005498396 -0.002511358 -0.005359318 0.022479448 -0.021076425 0.060419383 -0.005509664 -0.008526780 0.005736356 0.004107407 -0.009798621 -0.004392011 -0.004776273 -0.000915885 -0.005917109 -0.005364536 -0.008869705 0.011273574 0.000618938 0.003465314 -0.010465076 -0.000500688 -0.000773647 0.010144070 0.004847912 0.004297965 -0.007362818 0.009322597 0.004873808 0.005018268 -0.000843470 0.000064113 0.000016136 0.001660445 0.000882926 -0.001060231 0.000953521 0.001555485 -0.000160046 0.001507872 -0.001266884 -0.000416863 0.001270431 -0.000413741 0.001786648 0.000863025 0.000202227 -0.001411428 -0.002053793 -0.001671966 0.000328931 -0.001497160 -0.005077748 -0.008570958 -0.001361725 0.006373497 0.004684323 -0.002604778 -0.002711751 0.002911215 -0.001833748 0.000849550 0.002051343 0.002607496 0.000073160 -0.002348455 -0.001554639 -0.003347016 0.001528506 0.001165233 -0.003580944 -0.001223227 0.001217910 0.000288082 -0.000514657 -0.001305944 -0.000683731 -0.001852450 0.000438631 0.000127473 0.003864287 0.003431688 0.002041602 -0.002810941 0.003592539 0.001728931 0.001771212 0.070496431 0.013137691 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -939.398525275107 -939.398599134965 -0.000073859858 -939.398592676220 0.000006458746 -939.398599874872 -0.000007198652 -939.398655341746 -0.000055466874 -939.398656817938 -0.000001476192 -939.398656269857 0.000000548081 -939.398656989586 -0.000000719729 -939.398657033301 -0.000000043714 -939.398657037761 -0.000000004461 -939.398657038571 -0.000000000809 -939.398657038670 -0.000000000099 -939.398657038672 -0.000000000002 -939.398657039 13 9.346182427043e+02 -5.748729750172e+03 2.093734073253e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=567072446. IVT= 221420 IEndB= 221420 NGot= 939524096 MDV= 381138511 LenX= 381138511 LenY= 381071506 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.755654 -18.728074 -14.031722 -9.997727 -9.992539 -9.934511 -9.932537 -9.930118 -9.925052 -9.922685 -9.920320 -9.919262 -9.918795 -9.918729 -9.918131 -9.915519 -9.915306 -9.913842 -9.913308 -9.901742 -9.899450 -9.898369 -0.949332 -0.940741 -0.855373 -0.793978 -0.784726 -0.729378 -0.710831 -0.698724 -0.689841 -0.687490 -0.682203 -0.623579 -0.598361 -0.580399 -0.564342 -0.558244 -0.548081 -0.531804 -0.510969 -0.491338 -0.479501 -0.461107 -0.436689 -0.428653 -0.422317 -0.418012 -0.408847 -0.407247 -0.401773 -0.393470 -0.388731 -0.381468 -0.380718 -0.372699 -0.367391 -0.360728 -0.348750 -0.347074 -0.340150 -0.331005 -0.322478 -0.319178 -0.317104 -0.311208 -0.311047 -0.304341 -0.294018 -0.287146 -0.284158 -0.242802 -0.241065 -0.235471 -0.234440 -0.205530 -0.201992 -0.196168 -0.103738 -0.063539 -0.051947 -0.043385 -0.014502 0.000464 0.079608 0.085497 0.087753 0.093499 0.096451 0.099614 0.103417 0.105542 0.109527 0.117876 0.127401 0.129742 0.132588 0.137131 0.138532 0.148939 0.150065 0.154676 0.157651 0.161579 0.165827 0.174562 0.183100 0.188954 0.193027 0.194041 0.200439 0.208724 0.211210 0.214397 0.220427 0.226473 0.228981 0.235932 0.247002 0.249398 0.260522 0.268659 0.272363 0.275722 0.277579 0.284117 0.288051 0.290340 0.301092 0.309798 0.317106 0.319630 0.326274 0.329994 0.336608 0.341855 0.346550 0.351292 0.353799 0.365129 0.367032 0.372057 0.373884 0.376226 0.382208 0.395634 0.400506 0.402477 0.404163 0.407393 0.414304 0.419643 0.423097 0.424190 0.430644 0.438025 0.445237 0.457779 0.463524 0.479503 0.480700 0.485681 0.503310 0.505902 0.509034 0.514881 0.534827 0.543741 0.557877 0.559997 0.571096 0.580664 0.587087 0.604280 0.608891 0.619429 0.623288 0.634323 0.643079 0.655674 0.669250 0.696027 0.709450 0.712232 0.727050 0.744724 0.756252 0.775481 0.784278 0.814879 0.835008 0.855033 0.870009 0.875857 0.888393 0.901226 0.909989 0.924941 0.928594 0.938774 0.943991 0.959108 0.977979 0.985396 0.991155 0.999658 1.019392 1.026911 1.038424 1.047426 1.082401 1.090171 1.112951 1.120037 1.138514 1.141304 1.148377 1.153281 1.157624 1.166699 1.189506 1.200658 1.218525 1.241616 1.259202 1.278334 1.293632 1.334363 1.355569 1.386497 1.455321 1.471880 1.477084 1.535720 1.767488 1.780482 22.267504 22.411966 22.479960 22.517504 22.549476 22.555515 22.568673 22.575795 22.596336 22.609931 22.614492 22.662088 22.665822 22.670277 22.677185 22.688604 22.702263 22.770412 22.781906 31.522678 41.579144 41.599346 29.116695 29.117261 22.046024 15.955530 15.954282 15.957925 15.952758 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-0.01147 -0.00464 0.00937 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13252 0.85916 0.96971 0.87990 1.08551 1.26574 1.02235 0.39395 0.43327 0.23569 1.13254 0.85911 0.97433 0.88270 1.07739 1.23088 1.05189 0.37454 0.42308 0.21518 1.15922 0.83103 0.82140 0.70683 1.11355 0.96493 0.99004 0.37019 0.07536 0.08914 1.17430 0.81428 0.72327 0.62365 0.91486 0.86782 0.87254 0.21188 0.10471 0.09924 1.17429 0.81426 0.72407 0.62053 0.85771 0.92133 0.88128 0.07437 0.19184 0.12335 1.17429 0.81422 0.72329 0.62901 0.85848 0.87677 0.92347 0.08857 0.10212 0.19656 1.17429 0.81421 0.73117 0.64098 0.90710 0.77217 0.96248 0.09535 0.07690 0.20382 1.17431 0.81420 0.73167 0.65205 0.87971 0.96469 0.79433 0.07069 0.20377 0.08294 1.17449 0.81383 0.78263 0.31487 0.76991 0.87748 0.85047 0.17589 0.13310 0.05005 1.17435 0.81373 0.75331 0.46101 0.83481 0.90997 0.85454 0.08434 -0.03470 -0.03145 1.17434 0.81374 0.75003 0.46485 0.83199 0.91431 0.85856 0.09313 -0.06643 -0.05795 1.17439 0.81398 0.75437 0.55871 0.82211 0.91261 0.87478 0.24255 0.02036 0.19784 1.17440 0.81398 0.75540 0.55483 0.82175 0.90971 0.87513 0.23492 0.02580 0.20479 1.17459 0.81358 0.78480 0.44790 0.74687 0.86367 0.86155 0.15810 0.16452 0.06150 1.17442 0.81413 0.75623 0.54007 0.80747 0.93322 0.86132 0.15976 0.08694 0.09799 1.17441 0.81413 0.75524 0.53745 0.80761 0.93936 0.85812 0.14197 0.13021 0.07832 1.17436 0.81385 0.75276 0.45566 0.81369 0.88436 0.90723 0.14423 -0.07238 -0.22225 1.17440 0.81392 0.75669 0.57513 0.78957 0.91594 0.89789 0.14789 0.18028 0.09122 1.17440 0.81400 0.75401 0.56325 0.78675 0.88419 0.93371 0.19052 0.07492 0.20101 1.17441 0.81412 0.75587 0.52812 0.80153 0.88271 0.92324 0.18597 0.00469 0.16354 1.17441 0.81413 0.75365 0.53850 0.79859 0.90777 0.90097 0.17540 0.15739 0.01876 1.17445 0.81412 0.75842 0.54190 0.79284 0.89941 0.89997 0.21369 0.11052 0.02898 0.51493 0.26258 0.51278 0.29440 0.51313 0.28254 0.51213 0.27222 0.51226 0.28216 0.51265 0.27977 0.51224 0.27390 0.50766 0.22861 0.51512 0.23612 0.51248 0.26572 0.51292 0.21891 0.51281 0.21708 0.51517 0.24990 0.51511 0.24899 0.51360 0.21553 0.51123 0.21454 0.51508 0.24855 0.51565 0.25305 0.51548 0.25232 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.277795 -0.221648 -0.121698 -0.406555 -0.383018 -0.386786 -0.378457 -0.368369 0.057273 0.180092 0.223429 -0.371694 -0.370732 -0.077085 -0.231546 -0.236823 0.348478 -0.342924 -0.376747 -0.234207 -0.239576 -0.234301 0.222491 0.192818 0.204335 0.215645 0.205579 0.207576 0.213863 0.263732 0.248761 0.221797 0.268165 0.270113 0.234930 0.235908 0.270875 0.274227 0.236375 0.231298 0.232202 0.00000 -5.51027891e-01 3.60671661e-01 -8.06283553e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4006 0.9167 -0.2049 1.6864 -119.2619 -107.7804 -141.5039 3.0271 4.8160 -3.2759 3.5868 15.0683 -18.6552 3.0271 4.8160 -3.2759 42.7260 -4.8117 6.1420 30.3982 38.6989 15.4654 24.0533 24.0193 2.2653 11.8542 -3448.0339 -3138.0982 -1356.5978 11.2079 88.0250 64.3811 -18.7696 91.0749 -43.3722 -1092.9434 -738.0967 -760.8762 6.0577 -48.3327 23.3609 0 -939.398657 8.325E-9 2.985E-5 2.6667338,11.2029384,-13.8696722,2.2505839,3.5805725,-2.4355336 C01 [X(C19H19N1O2)] -0.5510279 0.3606717 -0.0806284 @ 0.000043243 0.000024891 0.000057060 -0.000013128 0.000063850 0.000019777 -0.000000478 -0.000071457 0.000100195 0.000010738 -0.000015324 0.000019217 0.000006410 0.000004231 0.000015679 -0.000018627 0.000043028 0.000003586 -0.000002915 0.000025851 0.000041953 0.000023850 0.000000875 -0.000006212 -0.000089602 0.000080679 -0.000143335 0.000021162 0.000012490 -0.000024950 0.000032726 0.000015150 0.000021496 -0.000031162 -0.000040125 0.000014126 0.000005775 -0.000057005 -0.000002995 -0.000008877 -0.000079137 -0.000058629 -0.000021946 0.000017571 0.000018178 0.000001711 0.000021608 -0.000071422 -0.000021577 0.000041005 0.000005539 0.000007771 -0.000038812 -0.000035056 -0.000021278 -0.000040789 -0.000006955 -0.000002669 -0.000021706 -0.000000380 0.000019651 0.000016881 0.000008912 0.000014465 0.000021699 -0.000009812 -0.000000018 0.000019028 0.000017149 0.000001244 0.000012234 0.000018722 0.000019087 -0.000003005 0.000019712 0.000011078 -0.000002249 0.000016802 0.000009317 0.000006463 0.000011213 -0.000000020 0.000010418 0.000011002 0.000022594 -0.000009102 0.000003060 0.000009023 -0.000015438 0.000000363 0.000002457 -0.000005538 0.000010128 -0.000013308 0.000009377 0.000005778 -0.000002381 0.000000212 -0.000006875 -0.000005711 0.000011279 -0.000020754 -0.000005250 -0.000015424 -0.000017757 -0.000010693 -0.000009098 -0.000014254 -0.000016339 -0.000023420 0.000007039 0.000001639 0.000014900 -0.000018957 0.000008037 -0.000019087 -0.000000217 -0.000000258 0.000001781 -0.000006501 0.000014260 -0.000008783 -0.000001623 274.2087999999998 AuxInfo=1/0/N:22,4,20,21,16,15,5,6,18,19,13,12,7,8,17,11,10,14,9,3,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41O1O1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s2s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000208219 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C19H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,4,20,21,16,15,5,6,18,19,13,12,7,8,17,11,10,14,9,3,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41O1O1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s2s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16623.inp" -scrdir="/scratch/" chk=000208219-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208219 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000075 0.063780 0.020444 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.548959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1780.9787766059 258 604 258 78 78 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,4,20,21,16,15,5,6,18,19,13,12,7,8,17,11,10,14,9,3,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41O1O1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s2s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.232024 0.000000 2.336372 3.966683 0.000000 4.869923 5.858816 2.929083 0.000000 3.858704 6.131237 2.500848 1.546235 0.000000 4.569954 4.939939 2.495118 1.546297 2.539050 0.000000 2.802205 5.032333 1.482824 2.543707 1.544659 2.949399 0.000000 3.710396 3.514275 1.482576 2.554446 2.963238 1.548587 2.500081 0.000000 1.277252 4.156894 1.387972 4.196954 3.554097 3.611842 2.472505 2.556707 0.000000 2.409921 3.595526 2.492721 5.177066 4.853443 4.195009 3.853345 2.998362 1.513421 0.000000 3.550317 2.398201 3.173729 5.766421 5.662563 4.706329 4.537608 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3.946868 5.852995 5.619851 5.634519 4.235659 4.256272 4.249088 4.536104 3.884183 5.926937 4.943452 2.506568 6.659707 6.244573 1.423161 2.454743 0.000000 3.936405 4.843949 4.539610 7.004340 6.160865 6.913682 4.632491 5.581067 4.126318 4.602641 4.468387 5.698702 5.524767 3.844925 6.543539 6.472711 2.454145 1.411553 2.826180 0.000000 5.305580 4.239071 4.754957 6.515078 6.056918 6.575197 4.662937 5.310391 5.018465 5.540621 5.065237 6.896801 6.155566 3.808598 7.719977 7.400569 2.456440 2.832167 1.407265 2.451523 0.000000 4.919843 5.069220 5.014357 7.062761 6.315972 7.162490 4.849088 5.895011 4.968168 5.569716 5.302863 6.801464 6.400340 4.333395 7.671922 7.500095 2.835706 2.449381 2.445924 1.413553 1.417814 0.000000 5.714312 6.866837 3.937088 1.106119 2.194529 2.191580 3.508398 3.515614 5.117909 6.070087 6.731965 6.731631 7.842520 6.657852 7.853396 8.351344 6.867736 7.461171 6.947902 8.063670 7.582248 8.118209 0.000000 5.429846 5.678206 3.334047 1.110020 2.181386 2.181282 2.825959 2.835935 4.705714 5.658026 6.020190 6.640241 7.212238 5.579172 7.743859 7.993361 5.639722 6.406100 5.462630 6.935770 6.067252 6.780819 1.779992 0.000000 4.568601 6.940937 3.444909 2.196086 1.106680 3.506166 2.174184 3.959510 4.453040 5.833750 6.612287 6.659455 7.953290 6.392810 7.994810 8.566949 6.053474 6.282326 6.058826 6.498255 6.273375 6.490526 2.557068 2.500022 0.000000 3.658326 6.671816 2.804155 2.187002 1.107293 2.829791 2.174257 3.383837 3.526868 4.794969 5.824354 5.332321 7.054747 6.011375 6.661358 7.420896 5.963296 6.092386 6.365197 6.591645 6.835096 6.942836 2.512502 3.097823 1.783658 0.000000 4.437923 5.539778 2.800019 2.183552 2.825957 1.107927 3.370337 2.179415 3.589930 4.093325 4.851525 4.502519 5.762397 5.230598 5.489896 6.048393 5.839284 6.386853 6.381118 7.336550 7.323014 7.760302 2.504998 3.095484 3.845986 2.666384 0.000000 5.581902 5.051671 3.437336 2.197864 3.507282 1.106810 3.945841 2.171577 4.531220 4.877367 5.165460 5.563646 6.008162 5.143873 6.370027 6.564252 5.847431 6.738512 6.081878 7.688989 7.113092 7.855929 2.554707 2.501855 4.360776 3.851059 1.784896 0.000000 3.589828 4.774335 2.107980 2.833194 2.186699 3.371770 1.110523 2.784790 3.179138 4.414580 4.792399 5.612096 6.188095 4.209567 6.840327 7.085000 3.673878 4.094935 3.571393 4.383594 3.891372 4.287685 3.847009 2.662974 2.487549 3.093177 4.060736 4.183722 0.000000 2.281507 5.601512 2.094220 3.510533 2.202355 3.929727 1.101529 3.416370 2.487665 3.987090 4.809768 4.910416 6.200277 4.697127 6.275559 6.826001 4.122911 3.965187 4.499837 4.198928 4.698851 4.557441 4.363332 3.852086 2.559222 2.487325 4.161300 4.973859 1.797974 0.000000 3.924576 3.125218 2.121364 3.509754 3.946877 2.190516 3.434597 1.100515 2.666043 2.510588 2.646199 3.392467 3.549249 2.905784 4.150941 4.211993 3.863730 4.669679 4.557602 5.856203 5.761106 6.323904 4.354009 3.849144 4.990574 4.180949 2.483168 2.527801 3.776263 4.208730 0.000000 4.378756 3.038660 2.120967 2.848134 3.397189 2.185146 2.803159 1.109615 3.258254 3.660358 3.575567 4.847721 4.691523 3.021765 5.726979 5.657955 3.481513 4.522316 3.609755 5.432031 4.693723 5.505009 3.855883 2.679885 4.211345 4.082594 3.092982 2.473284 2.629570 3.779845 1.783511 0.000000 2.803801 5.704110 3.759525 5.938405 5.445688 5.006194 4.858503 4.369076 2.659215 2.164813 3.439046 1.094814 3.909793 4.755627 2.181988 3.442094 5.307015 5.021875 6.587313 6.107762 7.441866 7.235614 6.574946 6.721975 6.412835 4.931702 4.417333 5.763681 5.742149 4.760686 3.917096 5.318156 0.000000 5.655064 2.676087 5.237550 7.550618 7.680644 6.333631 6.599614 4.996184 4.749416 3.438893 2.165986 3.909786 1.094808 2.647179 3.440863 2.181610 3.904517 4.482861 4.938555 5.823580 6.181337 6.557886 8.476285 7.689524 8.639435 7.884342 6.509626 6.496455 6.708232 6.936848 4.146467 5.053674 5.004409 0.000000 5.050162 6.127734 5.706684 7.876953 7.682812 6.640349 7.032822 5.895078 4.677059 3.449061 3.936818 2.174864 3.437485 5.446309 1.095370 2.183126 6.375888 6.223961 7.740503 7.472356 8.771131 8.655719 8.505587 8.571342 8.717555 7.259698 6.086688 7.094406 7.762900 7.064186 5.052647 6.698092 2.514785 4.351162 0.000000 6.138399 4.976373 6.265173 8.540272 8.588781 7.183938 7.713717 6.137657 5.448183 3.936799 3.451599 3.439350 2.174334 4.670490 2.183399 1.095228 5.846480 6.018165 7.097784 7.362856 8.266815 8.384168 9.309978 8.968173 9.635630 8.469165 6.963676 7.400587 8.143513 7.920684 5.140010 6.591293 4.352065 2.515357 2.519994 0.000000 2.866760 4.029698 3.787411 6.671390 5.965674 6.156443 4.507736 4.752921 2.870087 2.783193 2.725063 3.694881 3.654515 2.797867 4.412097 4.400420 2.188054 1.094189 3.450853 2.170847 3.926320 3.436964 7.705946 6.860783 6.623837 6.146561 6.343934 6.916067 4.662876 4.194738 4.668993 4.921990 4.233052 4.178183 5.324022 5.308073 0.000000 5.541285 2.499744 4.234834 5.741631 5.794847 5.464422 4.581499 4.164770 4.763642 4.946749 4.157523 6.342091 5.105372 2.671864 6.993442 6.464702 2.168080 3.436850 1.095330 3.921058 2.187007 3.448107 6.801750 5.219169 6.254518 6.619796 6.319883 5.720899 3.833311 5.067977 4.441856 3.308855 7.060404 4.965257 8.087624 7.261897 4.343472 0.000000 4.089784 5.806084 5.181217 7.686817 6.687152 7.635736 5.207271 6.362713 4.573159 5.069671 5.112598 5.977044 6.095773 4.728887 6.818920 6.877064 3.443995 2.172433 3.921118 1.094939 3.445039 2.179826 8.706500 7.711984 6.975732 6.991195 7.949027 8.484149 5.100372 4.572716 6.619509 6.338713 6.262911 6.471634 7.650277 7.743882 2.492266 5.015948 0.000000 6.263453 4.898231 5.518820 6.887603 6.522565 7.091734 5.260928 5.943304 5.953626 6.529746 6.023067 7.909895 7.090403 4.679644 8.737052 8.377780 3.449330 3.927804 2.173875 3.443936 1.095641 2.182539 7.908292 6.286168 6.606225 7.400371 7.933130 7.546553 4.340047 5.371774 6.475220 5.193688 8.448219 7.038154 9.799621 9.224381 5.021947 2.525757 4.350296 0.000000 5.676452 6.139758 5.910376 7.784022 6.942216 8.035568 5.549185 6.849789 5.877172 6.572916 6.375360 7.761602 7.465141 5.429222 8.661523 8.533512 3.931652 3.441644 3.438425 2.179370 2.183084 1.095949 8.798943 7.465927 6.965653 7.573789 8.637092 8.754346 4.956044 5.149011 7.346650 6.452066 8.123494 7.619147 9.615767 9.410766 4.339735 4.356636 2.511865 2.513659 0.000000 C19H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,4,20,21,16,15,5,6,18,19,13,12,7,8,17,11,10,14,9,3,2,1/E:(3,4)(7,8)(9,10)(13,14)/CRV:1.3,3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1/rA:41O1O1NCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s3s6;s1s3;s9;s10;s10;s11;s2s11;s12;s13s15;s14;s17;s17;s18;s19;s20s21;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s12;s13;s15;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3064482 0.2971911 0.2032828 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= 14535 NPrTT= 74439 LenC2= 13198 LenP2D= 42429. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 5.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -939.006331857546 -939.089256111370 -0.082924253824 -939.113349543169 -0.024093431799 -937.343481933266 1.769867609903 -939.154472947183 -1.810991013916 -939.165254001791 -0.010781054608 -939.375654098122 -0.210400096330 -939.390700930810 -0.015046832689 -939.398187928740 -0.007486997930 -939.398536128806 -0.000348200066 -939.398565465686 -0.000029336880 -939.398570678508 -0.000005212822 -939.398684188348 -0.000113509841 -939.398684567043 -0.000000378694 -939.398684660750 -0.000000093708 -939.398684984254 -0.000000323504 -939.398685056634 -0.000000072379 -939.398685060333 -0.000000003699 -939.398685060535 -0.000000000202 -939.398685060603 -0.000000000069 -939.398685060689 -0.000000000085 -939.398685061 21 9.346181021398e+02 -5.748729941426e+03 2.093734377620e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=567072874. IVT= 221848 IEndB= 221848 NGot= 939524096 MDV= 381138083 LenX= 381138083 LenY= 381071078 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= 33411 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=566863090. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.40D-14 1.00D-09 XBig12= 4.97D+02 8.72D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.40D-14 1.00D-09 XBig12= 2.25D+02 2.33D+00. 123 vectors produced by pass 2 Test12= 1.40D-14 1.00D-09 XBig12= 7.73D-01 9.12D-02. 123 vectors produced by pass 3 Test12= 1.40D-14 1.00D-09 XBig12= 4.00D-04 1.21D-03. 84 vectors produced by pass 4 Test12= 1.40D-14 1.00D-09 XBig12= 5.74D-08 1.51D-05. 6 vectors produced by pass 5 Test12= 1.40D-14 1.00D-09 XBig12= 5.41D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 1.40D-14 1.00D-09 XBig12= 2.06D-15 2.62D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 585 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.721 28.819 189.283 0.849 0.411 192.685 451.236 71.059 302.445 1.969 5.830 472.090 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4877.500S 2017-11-10T11:23:36.000+01:00 -18.75565 -18.72807 -14.03172 -9.99772 -9.99253 -9.93453 -9.93253 -9.93012 -9.92506 -9.92267 -9.92031 -9.91926 -9.91880 -9.91873 -9.91812 -9.91551 -9.91531 -9.91383 -9.91330 -9.90175 -9.89946 -9.89838 -0.94933 -0.94074 -0.85538 -0.79397 -0.78472 -0.72938 -0.71083 -0.69872 -0.68984 -0.68749 -0.68220 -0.62358 -0.59836 -0.58040 -0.56434 -0.55824 -0.54808 -0.53180 -0.51096 -0.49134 -0.47951 -0.46111 -0.43669 -0.42865 -0.42232 -0.41801 -0.40885 -0.40725 -0.40178 -0.39347 -0.38873 -0.38147 -0.38072 -0.37270 -0.36739 -0.36072 -0.34874 -0.34707 -0.34014 -0.33100 -0.32248 -0.31918 -0.31710 -0.31120 -0.31104 -0.30434 -0.29401 -0.28714 -0.28416 -0.24280 -0.24106 -0.23546 -0.23443 -0.20553 -0.20198 -0.19617 -0.10373 -0.06354 -0.05194 -0.04338 -0.01450 0.00046 0.07961 0.08552 0.08774 0.09350 0.09646 0.09962 0.10342 0.10556 0.10953 0.11786 0.12740 0.12974 0.13259 0.13714 0.13854 0.14894 0.15007 0.15468 0.15765 0.16158 0.16583 0.17456 0.18310 0.18897 0.19303 0.19405 0.20045 0.20874 0.21122 0.21440 0.22045 0.22649 0.22898 0.23594 0.24700 0.24941 0.26053 0.26868 0.27239 0.27574 0.27759 0.28413 0.28807 0.29038 0.30110 0.30980 0.31711 0.31963 0.32629 0.32999 0.33663 0.34184 0.34657 0.35129 0.35382 0.36513 0.36704 0.37206 0.37387 0.37623 0.38220 0.39565 0.40051 0.40249 0.40416 0.40737 0.41431 0.41965 0.42308 0.42420 0.43066 0.43803 0.44523 0.45779 0.46354 0.47951 0.48072 0.48569 0.50335 0.50589 0.50903 0.51487 0.53482 0.54375 0.55785 0.56002 0.57108 0.58063 0.58705 0.60428 0.60889 0.61942 0.62330 0.63431 0.64308 0.65567 0.66924 0.69601 0.70947 0.71222 0.72705 0.74475 0.75625 0.77544 0.78430 0.81481 0.83499 0.85501 0.87002 0.87585 0.88841 0.90122 0.91001 0.92493 0.92861 0.93879 0.94399 0.95911 0.97798 0.98541 0.99117 0.99963 1.01943 1.02694 1.03841 1.04742 1.08242 1.09017 1.11295 1.12003 1.13853 1.14134 1.14835 1.15329 1.15763 1.16672 1.18951 1.20068 1.21854 1.24162 1.25921 1.27833 1.29365 1.33438 1.35557 1.38648 1.45532 1.47189 1.47708 1.53570 1.76750 1.78050 22.26751 22.41197 22.47995 22.51751 22.54948 22.55552 22.56867 22.57579 22.59634 22.60993 22.61449 22.66208 22.66582 22.67028 22.67719 22.68861 22.70227 22.77042 22.78191 31.52268 41.57915 41.59935 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.277814 -0.221735 -0.121879 -0.406763 -0.382892 -0.386569 -0.378340 -0.368618 0.057289 0.180068 0.223382 -0.371594 -0.370754 -0.076894 -0.231584 -0.236835 0.348407 -0.342934 -0.376769 -0.234147 -0.239570 -0.234308 0.222498 0.192879 0.204331 0.215646 0.205571 0.207555 0.213852 0.263722 0.248853 0.221883 0.268116 0.270142 0.234932 0.235902 0.270899 0.274225 0.236347 0.231297 0.232205 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N C C C C C C C C C C C C C C C C C C C -0.277814 -0.221735 -0.121879 0.008613 0.037085 0.026557 0.099234 0.102119 0.057289 0.180068 0.223382 -0.103478 -0.100612 -0.076894 0.003348 -0.000933 0.348407 -0.072036 -0.102544 0.002201 -0.008274 -0.002103 0.00000 4.13476387e-01 -5.07190046e-01 1.09644574e-01 2.53721234e+02 2.88187800e+01 1.89283170e+02 8.49355924e-01 4.10820381e-01 1.92685322e+02 -6.2305 0.0003 0.0004 0.0007 6.4249 16.2879 24.9087 41.3712 47.3645 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4150 40.5286 47.1950 66.9511 72.6441 83.5447 90.6083 111.0986 156.0419 170.8374 211.7100 235.1482 250.2068 266.2761 290.1380 338.7123 368.3455 371.4047 395.6867 404.4835 417.8602 433.7170 441.6949 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