Gaussian 09 GINC-KIMIK2033 CBGUSER 000266082 EM64L-G09RevD.01 4-Mar-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 310.2408999999998 0 1 AuxInfo=1/0/N:25,22,23,16,18,17,19,9,11,10,12,13,14,20,21,15,8,6,7,24,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,23.1/rA:44OON1CCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s8;s8;s3s5;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2s20s21;s2;s5;s1;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23031.inp" -scrdir="/scratch/" chk=000266082.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 000266082 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 16 16 14 12 12 12 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 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 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 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 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 25 25 25 4 27 24 25 15 5 6 7 8 15 26 9 11 10 12 13 14 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 22 36 23 37 24 38 24 39 40 41 42 43 44 1.4425 0.9835 1.3765 1.4482 1.155 1.572 1.5217 1.526 1.5133 1.4624 1.1297 1.4027 1.4009 1.4045 1.3997 1.408 1.4007 1.397 1.0887 1.396 1.0928 1.3979 1.0928 1.399 1.0894 1.3889 1.0902 1.3973 1.0943 1.3991 1.0885 1.3992 1.0892 1.398 1.0886 1.3975 1.0892 1.4115 1.0875 1.4001 1.0844 1.0884 1.0889 1.0938 1.0936 1.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 24 1 1 1 5 5 6 4 4 4 8 8 15 4 4 9 4 4 10 5 5 13 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 8 8 21 9 9 22 10 10 23 11 11 22 12 12 23 13 13 24 14 14 24 16 16 18 17 17 19 2 2 20 2 2 2 42 42 43 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 27 25 5 6 7 6 7 7 8 15 26 15 26 26 9 11 11 10 12 12 13 14 14 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 24 38 38 24 39 39 18 40 40 19 41 41 20 21 21 42 43 44 43 44 44 110.6386 117.8889 108.4281 105.8327 108.273 109.9216 113.3335 110.7347 112.8003 110.6674 106.8937 109.6128 108.7204 107.9818 119.7786 120.2773 119.943 117.5918 122.9334 119.4603 119.379 120.9283 119.692 119.871 120.3828 119.7424 120.3206 119.3826 120.296 119.9381 119.5852 120.4766 120.1243 120.8237 119.0515 120.5686 120.1381 119.2931 120.8501 119.5202 119.6241 120.1901 119.8461 119.9636 120.0376 119.9191 120.0431 120.1493 119.7893 120.0611 120.2471 119.7397 120.013 118.707 121.8026 119.4904 118.461 119.8396 121.6994 119.9081 120.0133 120.0787 119.8051 120.0766 120.1183 112.6058 125.6744 121.7197 110.3394 110.3301 101.7469 111.9922 110.9793 111.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A75 A76 3 3 15 15 5 5 17 17 -1 -2 180.3583 estimate D2E/DX2|estimate D2E/DX2 180.0245 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 27 27 27 25 25 24 24 24 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 15 15 26 26 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 14 14 5 5 13 13 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 8 8 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 39 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 24 24 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 5 6 7 20 21 42 43 44 8 15 26 8 15 26 8 15 26 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 2 21 2 21 2 20 2 20 -74.4506 167.6575 48.8947 -179.5057 0.5617 61.8445 -62.437 179.69 -65.1425 58.0687 175.4167 50.1119 173.3231 -69.3289 174.6151 -62.1737 55.1743 -167.421 12.9645 75.6896 -103.925 -50.3022 130.0832 39.2635 -142.1328 159.5939 -21.8024 -76.3447 102.2589 -120.9423 59.3615 115.2622 -64.434 -2.564 177.7398 -179.4392 1.2714 0.1767 -179.1127 179.565 -0.3923 -0.0489 179.9938 179.4499 -0.2216 0.7959 -178.8756 -179.3727 0.8706 -0.794 179.4493 -179.3067 0.8323 0.3933 -179.4677 179.2504 -1.6159 -0.4449 178.6888 -0.125 -179.9987 179.1689 -0.7048 -0.3014 179.8633 179.3671 -0.4683 -0.1311 -179.9494 179.8258 0.0075 0.301 -179.5509 -179.9379 0.2101 -0.0706 -179.9765 179.7916 -0.1143 0.1699 -179.8976 -178.9629 0.9696 -0.0546 179.9476 179.819 -0.1789 -0.198 179.8668 179.6371 -0.298 0.183 -179.8191 -179.9992 -0.0013 0.1987 -179.8661 -179.9497 -0.0145 179.8545 -0.21 -0.2374 179.6981 -179.9125 0.1608 0.1564 -179.7704 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 239 264 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15512 LenP2D= 49144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.57D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 239 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00427 0.00492 0.00775 0.01022 0.01067 0.01405 0.01473 0.01512 0.01968 0.01992 0.02016 0.02031 0.02061 0.02072 0.02079 0.02092 0.02095 0.02098 0.02100 0.02101 0.02107 0.02107 0.02109 0.02110 0.02113 0.02114 0.02116 0.02117 0.02123 0.02125 0.02132 0.02147 0.02153 0.04912 0.05422 0.05737 0.07187 0.07582 0.07749 0.09205 0.09922 0.10259 0.10599 0.15487 0.15861 0.15950 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16018 0.16035 0.16183 0.16308 0.17277 0.17863 0.19412 0.21955 0.21971 0.22000 0.22010 0.22076 0.23015 0.23485 0.23490 0.23733 0.24257 0.24753 0.24928 0.25275 0.25645 0.27287 0.28150 0.30259 0.30614 0.31690 0.33910 0.33957 0.34349 0.34390 0.34453 0.34491 0.34763 0.34901 0.34911 0.34915 0.34939 0.34961 0.34975 0.34991 0.35025 0.35107 0.35283 0.35496 0.36846 0.37839 0.39148 0.41132 0.41594 0.41660 0.41668 0.41812 0.42157 0.44426 0.45135 0.45243 0.45420 0.45496 0.45692 0.45793 0.45908 0.46077 0.46123 0.46762 0.48255 0.50106 0.50470 1.24416 RFO step: Lambda=-1.23502659D-07. 1 2 3 0.00151118 0.00000121 0.00000000 0.00000087 0.00000004 0.00000004 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 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 2.78970 1.87621 2.65115 2.76816 2.25624 3.02606 2.90385 2.91886 2.89498 2.79247 2.09142 2.67746 2.67330 2.68554 2.67653 2.68133 2.67003 2.66829 2.07217 2.66364 2.06955 2.66982 2.06520 2.67251 2.06898 2.65556 2.07198 2.66858 2.06834 2.67273 2.07094 2.67451 2.07063 2.67136 2.07087 2.66736 2.07031 2.67839 2.06719 2.67792 2.06726 2.07089 2.07038 2.09281 2.09287 2.07836 1.88225 2.05106 1.88648 1.86392 1.90090 1.90014 1.96960 1.93911 1.98540 1.90449 1.86787 1.93408 1.88244 1.88584 2.09021 2.10907 2.08343 2.04361 2.16962 2.06971 2.08756 2.12627 2.06930 2.10196 2.09342 2.08745 2.10900 2.07377 2.10040 2.09700 2.07597 2.11019 2.10545 2.11371 2.06391 2.11309 2.09164 2.07840 2.11461 2.08930 2.07928 2.09612 2.09091 2.09609 2.09726 2.09063 2.09529 2.10163 2.08769 2.09385 2.10051 2.08646 2.09620 2.09024 2.12049 2.07246 2.08571 2.08249 2.11497 2.08618 2.09782 2.09917 2.08444 2.10003 2.09872 2.01327 2.17652 2.09338 1.94326 1.94308 1.83477 1.91246 1.91427 1.91456 3.13663 3.10386 -1.30352 2.93765 0.84214 -3.13686 -0.00086 1.07158 -1.06816 -3.14001 -1.14075 1.02862 3.06517 0.87771 3.04708 -1.19956 3.03917 -1.07464 0.96191 -2.87644 0.29806 1.37380 -1.73489 -0.80567 2.36883 0.81306 -2.35295 2.90805 -0.25796 -1.23531 1.88187 -1.76590 1.36451 2.36395 -0.78883 0.30304 -2.84974 -3.10196 0.06834 0.00722 -3.10567 3.11000 -0.03976 0.00119 3.13461 3.12297 -0.01205 0.00434 -3.13068 -3.12122 0.03679 -0.00438 -3.12955 3.12325 -0.00754 -0.00752 -3.13831 -3.12282 0.01872 0.00770 -3.13394 -0.00776 -3.13690 3.10523 -0.02391 -0.00246 -3.14041 3.13245 -0.00550 -0.00910 3.13840 3.14082 0.00514 0.00258 -3.13303 3.12821 -0.00740 0.00215 -3.13924 3.13303 -0.00836 -0.00252 -3.13899 3.13912 0.00265 -0.00014 -3.13608 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0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00060 -0.00010 0.00253 0.00257 0.00239 -0.00028 -0.00034 0.00025 0.00028 0.00026 0.00018 0.00031 0.00002 0.00022 0.00036 0.00006 -0.00006 0.00007 -0.00022 0.00027 0.00050 0.00021 0.00044 0.00066 0.00089 -0.00016 -0.00049 -0.00006 -0.00040 -0.00040 -0.00073 0.00170 0.00109 0.00184 0.00123 0.00159 0.00098 0.00007 0.00002 -0.00016 -0.00020 -0.00002 0.00000 0.00020 0.00022 -0.00034 -0.00045 -0.00001 -0.00013 0.00027 0.00048 -0.00007 0.00014 -0.00045 -0.00038 0.00014 0.00021 0.00039 0.00057 -0.00021 -0.00003 0.00001 -0.00003 0.00005 0.00002 0.00007 -0.00006 0.00019 0.00006 -0.00010 -0.00011 -0.00012 -0.00012 0.00010 -0.00006 -0.00010 -0.00027 0.00000 -0.00001 -0.00007 -0.00008 0.00015 0.00017 -0.00003 -0.00002 0.00009 -0.00010 0.00013 -0.00006 -0.00004 0.00018 0.00009 0.00031 -0.00005 0.00014 -0.00004 0.00015 -0.00005 -0.00027 0.00012 -0.00010 -0.00013 -0.00007 -0.00012 -0.00006 0.00006 0.00000 0.00004 -0.00002 -0.00046 0.00006 -0.00010 0.00003 -0.00005 0.00070 -0.00008 0.00008 -0.00017 -0.00018 -0.00003 -0.00010 0.00008 -0.00010 0.00001 0.00006 -0.00005 0.00003 -0.00005 0.00006 -0.00003 -0.00006 -0.00002 -0.00008 0.00002 -0.00007 -0.00003 0.00002 0.00000 -0.00008 -0.00001 -0.00010 -0.00002 -0.00001 -0.00002 0.00003 0.00000 0.00005 -0.00002 -0.00013 0.00000 -0.00003 -0.00002 -0.00004 -0.00005 -0.00002 0.00028 -0.00011 0.00004 0.00006 0.00037 -0.00006 -0.00043 0.00006 -0.00013 -0.00051 -0.00015 0.00048 0.00024 0.00008 0.00025 -0.00021 -0.00005 0.00025 -0.00022 -0.00004 -0.00009 0.00015 -0.00007 0.00000 0.00007 -0.00007 0.00001 0.00000 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00007 0.00002 -0.00001 -0.00005 0.00005 0.00009 0.00010 -0.00018 0.00005 -0.00006 0.00001 0.00003 -0.00006 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00003 0.00003 -0.00006 -0.00004 0.00002 0.00002 -0.00003 0.00002 0.00001 -0.00004 0.00006 -0.00002 0.00002 -0.00002 0.00000 -0.00005 -0.00002 -0.00001 -0.00001 0.00005 0.00005 -0.00018 0.00026 0.00366 0.00368 0.00338 -0.00039 -0.00044 0.00046 0.00052 0.00048 0.00008 0.00021 -0.00004 0.00013 0.00027 0.00002 -0.00014 -0.00001 -0.00026 0.00039 0.00059 0.00034 0.00054 0.00090 0.00110 -0.00142 -0.00212 -0.00140 -0.00209 -0.00175 -0.00245 0.00153 0.00103 0.00194 0.00144 0.00143 0.00092 0.00014 0.00017 -0.00006 -0.00003 -0.00009 -0.00014 0.00011 0.00006 -0.00067 -0.00079 -0.00001 -0.00014 0.00061 0.00093 -0.00009 0.00023 -0.00037 -0.00029 0.00012 0.00019 0.00033 0.00052 -0.00017 0.00002 -0.00002 -0.00002 -0.00004 -0.00005 0.00005 -0.00002 0.00018 0.00010 -0.00008 -0.00006 -0.00003 -0.00001 0.00015 0.00001 -0.00016 -0.00030 0.00000 -0.00001 -0.00008 -0.00009 0.00011 0.00017 -0.00008 -0.00001 0.00005 -0.00007 0.00005 -0.00007 0.00000 0.00012 0.00008 0.00020 0.00000 0.00012 -0.00002 0.00010 -0.00010 -0.00022 0.00003 -0.00008 -0.00010 -0.00006 -0.00009 -0.00005 0.00006 0.00001 -0.00001 -0.00006 2.78924 1.87627 2.65104 2.76820 2.25618 3.02677 2.90376 2.91894 2.89482 2.79230 2.09139 2.67736 2.67339 2.68544 2.67654 2.68139 2.66997 2.66833 2.07212 2.66370 2.06952 2.66976 2.06518 2.67243 2.06900 2.65549 2.07195 2.66860 2.06835 2.67265 2.07093 2.67440 2.07062 2.67135 2.07085 2.66738 2.07030 2.67844 2.06717 2.67779 2.06726 2.07087 2.07035 2.09276 2.09282 2.07833 1.88253 2.05095 1.88651 1.86398 1.90127 1.90008 1.96917 1.93916 1.98527 1.90397 1.86772 1.93455 1.88268 1.88592 2.09047 2.10887 2.08338 2.04386 2.16940 2.06966 2.08747 2.12642 2.06923 2.10196 2.09349 2.08738 2.10900 2.07377 2.10039 2.09703 2.07594 2.11018 2.10549 2.11364 2.06393 2.11308 2.09160 2.07845 2.11470 2.08939 2.07909 2.09617 2.09086 2.09609 2.09729 2.09057 2.09532 2.10162 2.08770 2.09385 2.10052 2.08648 2.09617 2.09027 2.12052 2.07239 2.08567 2.08251 2.11499 2.08614 2.09785 2.09918 2.08439 2.10009 2.09870 2.01328 2.17650 2.09339 1.94321 1.94306 1.83476 1.91245 1.91431 1.91461 3.13645 3.10412 -1.29987 2.94133 0.84552 -3.13725 -0.00130 1.07204 -1.06764 -3.13953 -1.14068 1.02883 3.06513 0.87784 3.04735 -1.19954 3.03903 -1.07465 0.96165 -2.87605 0.29865 1.37414 -1.73435 -0.80477 2.36993 0.81164 -2.35506 2.90665 -0.26005 -1.23706 1.87942 -1.76436 1.36554 2.36589 -0.78739 0.30446 -2.84882 -3.10181 0.06851 0.00716 -3.10570 3.10991 -0.03990 0.00130 3.13467 3.12230 -0.01284 0.00433 -3.13081 -3.12062 0.03772 -0.00447 -3.12932 3.12288 -0.00783 -0.00740 -3.13812 -3.12249 0.01924 0.00752 -3.13393 -0.00778 -3.13692 3.10518 -0.02396 -0.00241 -3.14044 3.13263 -0.00539 -0.00918 3.13835 3.14079 0.00514 0.00273 -3.13302 3.12805 -0.00770 0.00215 -3.13925 3.13295 -0.00845 -0.00241 -3.13881 3.13904 0.00264 -0.00010 -3.13616 3.12901 -0.00706 0.00056 3.14043 3.13858 -0.00473 0.00856 -3.13857 -3.13899 -0.00293 -0.00072 -3.14059 3.13500 -0.00488 3.13936 0.00312 -0.00242 -3.13866 -3.13871 -0.00300 -0.00240 3.13331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000015 0.005825 0.001511 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.117667e-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 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 19 19 20 20 21 21 22 23 25 25 25 4 27 24 25 15 5 6 7 8 15 26 9 11 10 12 13 14 16 28 17 29 18 30 19 31 20 32 21 33 22 34 23 35 22 36 23 37 24 38 24 39 40 41 42 43 44 1.4762 0.9928 1.4029 1.4648 1.1939 1.6013 1.5367 1.5446 1.532 1.4777 1.1067 1.4169 1.4147 1.4211 1.4164 1.4189 1.4129 1.412 1.0965 1.4095 1.0952 1.4128 1.0929 1.4142 1.0949 1.4053 1.0964 1.4122 1.0945 1.4143 1.0959 1.4153 1.0957 1.4136 1.0959 1.4115 1.0956 1.4173 1.0939 1.4171 1.0939 1.0959 1.0956 1.1075 1.1075 1.0998 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 24 1 1 1 5 5 6 4 4 4 8 8 15 4 4 9 4 4 10 5 5 13 6 6 16 7 7 17 6 6 18 7 7 19 8 8 20 8 8 21 9 9 22 10 10 23 11 11 22 12 12 23 13 13 24 14 14 24 16 16 18 17 17 19 2 2 20 2 2 2 42 42 43 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 27 25 5 6 7 6 7 7 8 15 26 15 26 26 9 11 11 10 12 12 13 14 14 16 28 28 17 29 29 18 30 30 19 31 31 20 32 32 21 33 33 22 34 34 23 35 35 22 36 36 23 37 37 24 38 38 24 39 39 18 40 40 19 41 41 20 21 21 42 43 44 43 44 44 107.845 117.5168 108.0872 106.7948 108.9137 108.8701 112.8498 111.1026 113.755 109.119 107.0212 110.8144 107.8561 108.0507 119.7605 120.8411 119.3719 117.0902 124.31 118.5854 119.6083 121.8264 118.5623 120.4333 119.9444 119.602 120.8366 118.8181 120.3443 120.149 118.9443 120.905 120.6336 121.1067 118.2533 121.0714 119.8423 119.0835 121.1582 119.708 119.1338 120.0989 119.8004 120.0968 120.1642 119.784 120.0515 120.4144 119.6157 119.969 120.3504 119.5454 120.1032 119.762 121.4951 118.743 119.5024 119.3181 121.1789 119.5291 120.1964 120.2737 119.4293 120.3227 120.2479 115.3516 124.7055 119.9421 111.3409 111.3303 105.1248 109.5761 109.6795 109.6963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A75 3 15 5 17 -1 179.7159 -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 27 27 27 25 25 24 24 24 1 1 1 6 6 6 7 7 7 1 1 5 5 7 7 1 1 5 5 6 6 4 4 15 15 26 26 4 4 11 11 4 4 9 9 4 4 12 12 4 4 10 10 5 5 14 14 5 5 13 13 6 6 28 28 7 7 29 29 6 6 30 30 7 7 31 31 8 8 32 32 8 8 33 33 9 9 34 34 10 10 35 35 11 11 36 36 12 12 37 37 13 13 38 38 14 14 39 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 24 24 25 25 25 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 5 6 7 20 21 42 43 44 8 15 26 8 15 26 8 15 26 9 11 9 11 9 11 10 12 10 12 10 12 13 14 13 14 13 14 16 28 16 28 18 30 18 30 17 29 17 29 19 31 19 31 20 32 20 32 21 33 21 33 22 34 22 34 23 35 23 35 22 36 22 36 23 37 23 37 24 38 24 38 24 39 24 39 18 40 18 40 19 41 19 41 16 40 16 40 17 41 17 41 2 21 2 21 2 20 2 -74.6864 168.3149 48.2513 -179.7288 -0.0494 61.3971 -61.2012 -179.9093 -65.3603 58.9356 175.6212 50.289 174.5849 -68.7296 174.1318 -61.5723 55.1133 -164.8079 17.0776 78.7128 -99.4017 -46.1615 135.724 46.5849 -134.8139 166.619 -14.7798 -70.778 107.8232 -101.1784 78.1806 135.4446 -45.1964 17.3627 -163.2783 -177.7289 3.9157 0.4134 -177.942 178.1901 -2.2781 0.0683 179.6002 178.9327 -0.6904 0.2485 -179.3747 -178.8329 2.108 -0.2511 -179.3102 178.9493 -0.432 -0.4306 -179.8119 -178.9245 1.0728 0.4409 -179.5618 -0.4447 -179.7309 177.9163 -1.3699 -0.1412 -179.9323 179.4763 -0.3149 -0.5216 179.8172 179.9559 0.2947 0.1477 -179.5095 179.2332 -0.4241 0.1234 -179.8651 179.5093 -0.4792 -0.1444 -179.8507 179.8583 0.152 -0.0082 -179.6844 179.2759 -0.4003 0.0318 179.927 179.8224 -0.2824 0.4902 -179.8338 -179.8498 -0.1738 -0.035 -179.9303 179.6203 -0.2749 179.8781 0.1823 -0.1331 -179.8289 -179.8377 -0.1722 -0.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 310.2408999999998 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3.442265 7.323453 3.444836 8.577798 8.664432 6.301700 7.089481 2.183817 8.206182 2.179607 9.948713 10.030600 8.111260 1.095596 10.611061 12.841141 6.168417 5.815175 5.339923 4.350419 7.682877 4.330342 8.215779 8.379181 7.288253 2.517145 9.142929 2.512896 10.625144 10.727643 8.987929 0.000000 7.200689 2.133775 7.387692 7.519002 6.652800 7.546056 9.000067 5.197224 8.423983 9.927061 7.011327 9.645009 5.121942 4.226292 6.952383 8.779993 11.288009 7.443222 11.044423 4.093685 2.877223 8.326499 11.803158 2.777357 1.107465 7.251677 7.585126 9.042993 9.674874 6.533777 9.193507 6.121886 4.744588 9.608168 12.039867 7.323256 11.627368 4.520740 2.382637 8.856277 12.886001 0.000000 6.717103 2.133671 7.790596 7.155753 6.645704 6.921798 8.692482 5.196195 7.848843 9.432702 6.093445 9.552658 5.123577 4.225338 7.192242 8.029212 10.835712 6.331290 10.944113 4.095307 2.875048 7.329125 11.532456 2.775826 1.107499 7.321390 7.260118 8.639158 9.009423 5.560401 9.274155 6.122212 4.744309 8.914196 11.477785 5.999955 11.656776 4.523657 2.382361 7.763565 12.625568 1.809680 0.000000 8.161666 2.048441 8.817530 8.381463 7.648593 8.085710 9.908574 6.124280 8.813480 10.784616 7.374331 10.617007 5.714648 5.367126 8.217510 8.883654 12.174166 7.466405 12.029758 4.431421 3.962040 8.243504 12.751929 3.328253 1.099819 8.143359 8.708598 9.538250 10.459274 7.019458 10.193454 6.593230 6.048437 9.636379 12.889928 7.177479 12.643967 4.490287 3.682026 8.559904 13.845826 1.804558 1.804773 0.000000 0.3919533 0.1476383 0.1221461 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= 271 272 273 274 274 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 91533 LenC2= 15435 LenP2D= 48757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.12356825163 -1053.20904758701 -0.085479335376 -1053.36845889767 -0.159411310660 -1052.71370435707 0.654754540602 -1053.41632915378 -0.702624796713 -1053.48424411098 -0.067914957197 -1053.48541642474 -0.001172313762 -1053.48563221015 -0.000215785405 -1053.48565741069 -0.000025200545 -1053.48566504809 -0.000007637397 -1053.48568396012 -0.000018912031 -1053.48568487709 -0.000000916967 -1053.48568467015 0.000000206931 -1053.48568494101 -0.000000270858 -1053.48568496110 -0.000000020089 -1053.48568496211 -0.000000001008 -1053.48568496235 -0.000000000246 -1053.48568496243 -0.000000000072 -1053.48568496 18 1.049270446143e+03 -6.621277444901e+03 2.434144384598e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.31260523e-01 1.14779650e+00 1.52399759e-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 42 43 44 8 8 7 6 6 6 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 0.006066362 0.001449950 0.020592036 0.010345541 0.002499898 -0.004586525 -0.015086990 -0.083520923 0.023738262 -0.004549207 0.000112098 -0.002450514 -0.005185193 0.005172321 -0.017861752 -0.001730710 -0.005394936 -0.000152300 0.007942529 -0.000643503 -0.001630415 -0.004062009 0.000510198 -0.003637229 -0.001671175 -0.003164139 -0.003586314 0.001516650 0.004566961 0.008681842 0.004452182 -0.003372530 0.009592994 0.002150142 -0.002383516 -0.006070393 -0.004449712 -0.000684306 -0.004400893 -0.003976763 -0.004935462 0.008568693 0.009534472 0.074108076 -0.022359193 -0.002339255 0.003556358 -0.008870204 -0.004912832 0.003623008 0.006925237 0.004092411 0.003933571 0.005656447 -0.003297247 -0.004293324 -0.008584601 -0.000618954 0.000071149 0.001021999 0.001740463 0.000333920 0.002993259 0.002816924 0.010299666 -0.002190982 -0.010810157 -0.001361860 -0.001785027 0.001904254 0.002460937 -0.013074568 0.007920483 0.002857535 -0.010633342 0.005717883 -0.002212383 0.012499897 -0.004201049 -0.006192794 -0.000184429 -0.003524743 -0.002275082 -0.002833181 0.000845166 0.000578476 0.000669236 -0.001155487 -0.000143152 -0.000777080 0.001018074 -0.002365865 -0.002606209 -0.002793335 -0.000163331 -0.003487469 0.001454804 -0.000461198 -0.001664190 -0.001486631 0.002224954 -0.004278919 -0.002754309 0.001639257 0.003076352 0.002704310 0.002530458 0.003172400 -0.001687855 -0.002012737 -0.003494820 0.003399523 0.000921718 -0.002032781 0.003208756 -0.000174114 0.005477014 0.001223897 0.004949508 -0.001102847 -0.004549509 -0.000595205 -0.000660661 0.001263071 -0.006020040 0.006783799 -0.000591016 0.004164837 0.008339998 0.004116242 -0.000194455 0.007207373 0.083520923 0.011395668 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.50004123015 -1053.50008602835 -0.000044798193 -1053.50008570426 0.000000324089 -1053.50008624685 -0.000000542595 -1053.50008629707 -0.000000050217 -1053.50008632344 -0.000000026375 -1053.50008632479 -0.000000001344 -1053.50008632481 -0.000000000018 -1053.50008632481 0.000000000000 -1053.50008632 9 1.048055804724e+03 -6.571788932849e+03 2.410120329756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V -18.794592 -18.775049 -14.016912 -9.992004 -9.966971 -9.958995 -9.952837 -9.950926 -9.926549 -9.920061 -9.918686 -9.916645 -9.914891 -9.914491 -9.913739 -9.911361 -9.910770 -9.909383 -9.908726 -9.908228 -9.907617 -9.907221 -9.905756 -9.904715 -9.901485 -0.970107 -0.949238 -0.840648 -0.793464 -0.784259 -0.776633 -0.743448 -0.705521 -0.684401 -0.682983 -0.679143 -0.674186 -0.669375 -0.628933 -0.604399 -0.560426 -0.557879 -0.552860 -0.543206 -0.532684 -0.519285 -0.488292 -0.481630 -0.473670 -0.461925 -0.450225 -0.441133 -0.427975 -0.415018 -0.414434 -0.407041 -0.403165 -0.401382 -0.395405 -0.387634 -0.381794 -0.379147 -0.379137 -0.373014 -0.365372 -0.343175 -0.338229 -0.333336 -0.327361 -0.323185 -0.316551 -0.314948 -0.309477 -0.305903 -0.300386 -0.296877 -0.293409 -0.285263 -0.281232 -0.274153 -0.250967 -0.235011 -0.230882 -0.227074 -0.225657 -0.218938 -0.193994 -0.053203 -0.050663 -0.045470 -0.041676 -0.037064 -0.031757 -0.013582 -0.004259 0.038937 0.044195 0.071263 0.073663 0.086530 0.089092 0.090246 0.095737 0.098790 0.105002 0.110651 0.125968 0.129531 0.132626 0.137484 0.137957 0.142581 0.144858 0.150875 0.156336 0.164105 0.166150 0.167017 0.168254 0.177172 0.178480 0.188609 0.194272 0.196476 0.205336 0.213484 0.216715 0.221098 0.230386 0.239206 0.240959 0.243971 0.255918 0.258006 0.264545 0.267772 0.271229 0.273967 0.277225 0.283980 0.292260 0.295510 0.302581 0.309943 0.317765 0.324111 0.329526 0.334986 0.337749 0.340444 0.348074 0.350263 0.357848 0.358488 0.362615 0.363755 0.365909 0.368122 0.376855 0.381562 0.385877 0.389122 0.391569 0.398945 0.404272 0.404933 0.415170 0.416122 0.421631 0.424656 0.429145 0.438282 0.440575 0.443787 0.453641 0.455153 0.464283 0.468429 0.472484 0.477603 0.493203 0.497783 0.507672 0.516697 0.527092 0.532826 0.551088 0.556748 0.573112 0.584884 0.593762 0.599611 0.600865 0.613787 0.616690 0.620181 0.624547 0.633096 0.636495 0.651201 0.652562 0.656704 0.662902 0.676007 0.707807 0.713140 0.717913 0.722721 0.734052 0.754089 0.757547 0.778460 0.791159 0.796916 0.812065 0.822530 0.842772 0.858748 0.871400 0.881772 0.907966 0.908491 0.915682 0.922729 0.928278 0.949416 0.955305 0.971696 0.983584 0.991221 1.012835 1.022986 1.032946 1.042103 1.045805 1.052249 1.067644 1.073212 1.085922 1.095054 1.101203 1.133283 1.146344 1.159410 1.162255 1.170295 1.201758 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85940 0.94246 0.93740 1.29010 1.13606 1.01202 0.47824 0.35588 0.30828 1.13233 0.85936 0.94549 0.90160 1.00812 1.27669 1.14413 0.21428 0.45600 0.32648 1.16043 0.82960 0.95203 0.75528 0.83795 1.03108 0.84095 0.22245 0.16174 0.21410 1.17451 0.81361 0.73267 0.65139 0.88180 0.89409 0.71667 0.04094 0.10641 -0.00784 1.17429 0.81385 0.72395 0.67727 0.90001 0.81495 0.93252 0.06377 0.06700 0.17981 1.17438 0.81381 0.75184 0.43064 0.83148 0.86433 0.89436 0.07314 -0.12186 -0.11494 1.17438 0.81384 0.74820 0.44568 0.88442 0.82878 0.87437 -0.14112 0.02165 -0.01759 1.17433 0.81387 0.74639 0.42771 0.86007 0.83541 0.90297 -0.13456 0.10651 -0.25976 1.17437 0.81398 0.74999 0.55490 0.83104 0.90269 0.88596 0.21523 0.08934 0.17788 1.17438 0.81400 0.75195 0.55672 0.92114 0.81335 0.87837 0.01577 0.21154 0.22795 1.17438 0.81398 0.75358 0.56434 0.80151 0.89931 0.91210 0.17878 0.03889 0.23710 1.17436 0.81401 0.74998 0.56529 0.93040 0.82008 0.86996 0.05467 0.19778 0.21603 1.17439 0.81398 0.75297 0.55980 0.91581 0.79484 0.90067 0.10687 0.20164 0.19330 1.17438 0.81392 0.75117 0.58263 0.91092 0.80137 0.89975 0.06610 0.21855 0.14629 1.17465 0.81360 0.78386 0.36887 0.78373 0.92801 0.79051 0.22293 0.13178 0.23087 1.17441 0.81412 0.75430 0.53095 0.81368 0.89504 0.89701 0.16139 0.04156 0.15518 1.17441 0.81412 0.75499 0.53328 0.92612 0.81139 0.86769 0.04375 0.17957 0.12323 1.17441 0.81412 0.75456 0.53114 0.81657 0.90036 0.88732 0.21436 0.06169 0.06692 1.17441 0.81410 0.75382 0.53904 0.91563 0.81589 0.87455 0.01086 0.20300 0.15169 1.17434 0.81409 0.74849 0.55068 0.91438 0.82138 0.89381 0.07669 0.23017 0.13277 1.17431 0.81409 0.74484 0.53827 0.91535 0.82571 0.89873 0.06970 0.23456 0.15633 1.17442 0.81416 0.75535 0.54083 0.80938 0.91341 0.87850 0.16259 0.15313 0.03993 1.17443 0.81415 0.75616 0.54082 0.94033 0.80478 0.85583 0.13687 0.14843 0.06472 1.17448 0.81402 0.77657 0.32859 0.76201 0.82906 0.93379 -0.02945 0.14548 -0.05178 1.17435 0.81432 0.74837 0.68744 0.88211 0.95290 0.80016 0.17961 0.18778 0.11149 0.50884 0.23039 0.48175 0.15288 0.51639 0.23642 0.51282 0.21588 0.51177 0.20890 0.51933 0.24176 0.51625 0.25206 0.51417 0.24795 0.51615 0.25871 0.51564 0.25522 0.51612 0.25907 0.51579 0.25455 0.51154 0.23814 0.51542 0.24462 0.51592 0.25653 0.51548 0.25259 0.51161 0.26559 0.51174 0.26699 0.51300 0.24129 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 42 43 44 O O N C C C 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 -0.452172 -0.264477 -0.005620 -0.004243 -0.347419 0.402832 0.367389 0.527056 -0.395376 -0.365180 -0.373989 -0.392551 -0.414286 -0.365075 -0.228820 -0.237643 -0.228570 -0.221454 -0.253000 -0.356793 -0.371886 -0.241702 -0.236496 0.317244 -0.538507 0.260768 0.365370 0.247197 0.271306 0.279329 0.238906 0.231687 0.237884 0.225138 0.229136 0.224818 0.229661 0.250321 0.239961 0.227545 0.231928 0.222804 0.221269 0.245711 0.00000 1.51389141e-01 9.82167793e-01 2.44949510e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3848 2.4964 0.0062 2.5259 -121.2597 -158.6707 -134.3903 -1.3192 13.2497 -0.0200 16.8472 -20.5638 3.7166 -1.3192 13.2497 -0.0200 22.3467 103.3972 -19.4947 22.2280 -29.8679 63.6481 2.6230 -3.9923 -20.6072 -19.0192 -6946.8470 -3020.4845 -929.0899 -154.1530 263.8041 -99.2997 111.9543 -119.4417 86.1601 -1913.0489 -1429.2214 -579.8838 73.5385 15.6472 -23.2888 0 -1053.5000863 8.126E-9 2.714E-5 12.5254953,-15.2886755,2.7631802,-0.9807914,9.850791,-0.0148963 C01 [X(C22H19N1O2)] 0.1513891 0.9821678 0.0024495 @ -0.000050183 0.000035273 -0.000086289 -0.000014988 -0.000016625 -0.000012452 0.000010492 0.000102074 -0.000038060 -0.000006482 0.000047755 0.000148709 0.000085629 -0.000080395 -0.000070251 -0.000025664 -0.000018518 -0.000043621 -0.000032018 0.000018233 0.000019339 -0.000032397 -0.000024270 -0.000002530 0.000005826 -0.000016586 0.000016570 0.000019186 0.000004099 -0.000014514 0.000017278 0.000022107 0.000004901 -0.000004670 0.000015907 -0.000005041 -0.000005390 0.000006092 -0.000010891 0.000015010 0.000019035 -0.000010832 -0.000021248 -0.000068743 0.000060137 0.000013669 0.000014484 0.000007410 -0.000025858 -0.000003160 -0.000021747 -0.000000329 -0.000003367 -0.000011366 0.000012730 -0.000005051 0.000012029 0.000005855 0.000004495 -0.000003590 0.000029840 0.000011638 -0.000007484 -0.000011432 0.000000668 -0.000012559 -0.000006198 0.000002457 0.000032529 -0.000013314 -0.000011962 0.000030957 0.000002538 -0.000002312 0.000018723 -0.000030486 -0.000001207 0.000003276 0.000033039 -0.000024118 0.000019977 0.000008511 0.000005377 0.000002543 -0.000002573 -0.000008274 -0.000001479 0.000000908 -0.000000731 -0.000012129 0.000007120 -0.000008898 0.000013930 0.000000307 -0.000008061 0.000011393 0.000010471 0.000004482 -0.000000084 0.000001633 -0.000008361 -0.000001663 0.000010102 -0.000000385 0.000003562 -0.000004326 0.000001309 -0.000010679 -0.000005103 0.000003134 0.000006953 -0.000006042 -0.000008877 0.000004544 0.000002125 0.000003496 -0.000004090 0.000002083 -0.000013238 -0.000008382 0.000008875 0.000005949 -0.000005399 -0.000002925 0.000016455 -0.000002237 0.000004944 -0.000009540 -0.000016263 -0.000006542 -0.000001839 -0.000003851 310.2408999999998 AuxInfo=1/0/N:25,22,23,16,18,17,19,9,11,10,12,13,14,20,21,15,8,6,7,24,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,23.1/rA:44OON1CCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s8;s8;s3s5;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2s20s21;s2;s5;s1;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000266082 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C22H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:25,22,23,16,18,17,19,9,11,10,12,13,14,20,21,15,8,6,7,24,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,23.1/rA:44OON1CCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s8;s8;s3s5;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2s20s21;s2;s5;s1;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23873.inp" -scrdir="/scratch/" chk=000266082-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 000266082 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 16 16 14 12 12 12 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 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 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 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| 0.000268 0.000059 0.092362 0.026079 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.037986e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2060.1126913197 288 676 288 87 87 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 44 44 44 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 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,22,23,16,18,17,19,9,11,10,12,13,14,20,21,15,8,6,7,24,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,23.1/rA:44OON1CCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s8;s8;s3s5;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2s20s21;s2;s5;s1;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.585003 0.000000 3.619330 7.223265 0.000000 1.476246 6.576884 3.524982 0.000000 2.492265 5.771491 2.671215 1.601324 0.000000 2.418993 6.261562 4.954220 1.536651 2.552883 0.000000 2.458313 8.077034 3.796393 1.544594 2.621246 2.540900 0.000000 3.075660 4.240914 3.514065 2.624413 1.531961 2.974663 3.988137 0.000000 3.738384 6.899374 5.754710 2.555423 3.268793 1.416852 2.991995 3.779713 0.000000 2.872761 9.042151 4.861665 2.530730 3.915008 3.161769 1.421125 5.146457 3.620677 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1.096544 3.488398 3.439347 2.938988 4.123155 5.355166 4.479883 2.173891 4.267206 3.915334 3.831941 5.343426 6.354967 3.439382 4.417621 6.347749 8.709027 2.765759 4.703906 0.000000 2.589324 8.823921 5.327580 2.684821 4.238355 3.049015 2.172416 5.230804 3.747816 1.095158 3.593665 3.428368 6.125219 5.681927 4.697602 4.734946 2.178501 4.606556 3.912229 7.228502 6.859477 5.104712 3.442894 7.553345 9.469883 4.691193 2.785368 3.924258 0.000000 2.317381 5.547745 5.558967 2.755706 3.621372 2.166102 4.032645 3.364309 3.429627 4.286286 1.092860 5.305830 3.960960 3.383375 4.619109 3.918779 5.667837 2.185500 6.476338 4.488363 3.987002 3.447689 6.634832 4.498593 6.112861 4.360677 3.274127 4.335543 3.665447 0.000000 4.053871 8.252527 3.332012 2.872924 2.638423 3.833840 2.192505 4.096389 3.810901 3.444052 5.192428 1.094858 4.708802 5.180336 2.721362 5.148950 3.915918 6.240312 2.159788 6.108825 6.488383 6.228828 3.429700 6.880876 9.228944 2.109018 3.964726 3.063221 4.348664 5.592939 0.000000 4.692128 4.544822 5.068384 3.679060 2.747932 3.353324 4.728153 2.182608 3.303297 5.946873 3.919762 4.922916 1.096443 3.431431 3.970872 3.828095 7.070282 4.376546 6.236096 2.162140 3.918629 4.337127 7.199941 3.430578 5.851066 2.351482 5.293659 3.497466 6.177757 4.460620 4.337752 0.000000 2.790895 4.657094 3.219428 3.367585 2.785491 4.129046 4.656303 2.174190 5.340480 5.509937 4.121981 5.399927 3.429685 1.094521 2.746161 6.310575 6.795479 5.322684 6.709521 3.914454 2.167286 6.307369 7.322455 3.431949 4.951973 3.811573 2.915954 5.752941 5.376254 3.520515 5.208155 4.341268 0.000000 5.845124 7.779712 7.818209 4.729852 5.275798 3.445610 5.010138 5.527198 2.175497 5.425322 3.921851 5.415249 5.017603 6.660073 6.666709 1.095897 6.158857 3.438471 6.151321 5.780402 7.265853 2.180800 6.496122 6.874519 9.010367 4.824747 6.640592 2.498405 5.507441 5.014611 5.530086 4.325307 7.278887 0.000000 4.874294 11.183070 6.600772 4.703618 6.041626 5.169631 3.450909 7.316978 5.372035 2.172970 5.948994 3.917237 8.168005 7.914145 6.221904 6.297791 1.095731 6.788826 3.435897 9.403819 9.188462 6.953062 2.181022 9.866909 11.889618 6.211145 4.737686 5.116702 2.507101 6.154746 5.011646 8.013928 7.551524 6.745237 0.000000 4.742215 5.870150 7.843371 4.739878 5.510467 3.440403 5.835113 5.018465 3.915046 5.965488 2.174200 6.998154 4.914065 5.232458 6.781484 3.437715 7.194537 1.095858 8.074520 5.031547 5.346308 2.178743 8.166697 5.245096 6.560799 5.907372 5.723916 5.011136 5.315921 2.515718 7.259544 5.163036 5.701802 4.346463 7.551632 0.000000 5.766449 10.706686 5.112966 4.790032 5.024046 5.641910 3.446517 6.526157 5.389818 3.912637 7.004592 2.174476 7.137085 7.535370 4.884097 6.588030 3.436681 7.960533 1.095561 8.541959 8.886528 7.788199 2.178028 9.331665 11.668172 4.558008 5.497704 4.465404 5.007744 7.439493 2.472778 6.668477 7.408969 6.738327 4.345614 8.998353 0.000000 6.195453 2.562738 6.746193 5.619778 4.735925 5.088290 6.935894 3.457337 5.246670 8.035188 4.978594 7.331473 2.185764 3.913697 5.780882 5.294213 9.284768 5.036911 8.686023 1.093909 3.436490 5.192813 9.580026 2.167177 4.024375 4.695984 6.876571 5.744963 8.029036 5.277335 6.774565 2.509851 5.008145 5.802000 10.149417 5.370453 9.157246 0.000000 4.893237 2.790694 5.474783 5.401705 4.741891 5.614888 6.865580 3.443037 6.705487 7.694286 5.127295 7.639066 3.916029 2.168816 5.000613 7.284525 9.053129 5.870505 9.009724 3.453125 1.093948 6.917266 9.648632 2.193176 2.588158 5.558607 5.245773 7.325276 7.407179 4.497436 7.343594 5.012457 2.480682 8.234028 9.763718 5.886010 9.688237 4.348267 0.000000 6.081417 7.021668 8.758859 5.470928 6.146445 3.934857 6.209864 5.901988 3.442660 6.421615 3.446137 7.046145 5.375249 6.623971 7.590476 2.181845 7.402825 2.182019 7.953049 5.650872 6.859703 1.095869 8.118756 6.404313 8.058306 6.088291 7.040227 4.344477 6.068901 4.355584 7.240169 5.104437 7.271328 2.515093 7.809725 2.513506 8.723507 5.630836 7.646221 0.000000 6.097521 11.987740 6.523083 5.486925 6.344560 6.174040 3.944742 7.829796 6.037971 3.442266 7.323453 3.444836 8.577797 8.664432 6.301700 7.089481 2.183817 8.206182 2.179607 9.948713 10.030600 8.111261 1.095597 10.611062 12.841142 6.168418 5.815176 5.339923 4.350420 7.682878 4.330342 8.215780 8.379181 7.288253 2.517146 9.142929 2.512895 10.625144 10.727644 8.987929 0.000000 7.200689 2.133776 7.387693 7.519002 6.652801 7.546056 9.000068 5.197224 8.423984 9.927061 7.011327 9.645010 5.121942 4.226293 6.952384 8.779993 11.288010 7.443222 11.044423 4.093685 2.877224 8.326499 11.803159 2.777357 1.107465 7.251678 7.585127 9.042993 9.674874 6.533778 9.193507 6.121886 4.744588 9.608168 12.039867 7.323257 11.627369 4.520741 2.382637 8.856277 12.886002 0.000000 6.717103 2.133671 7.790596 7.155753 6.645704 6.921797 8.692481 5.196194 7.848843 9.432701 6.093445 9.552657 5.123577 4.225338 7.192242 8.029211 10.835712 6.331289 10.944113 4.095306 2.875047 7.329125 11.532456 2.775826 1.107499 7.321390 7.260118 8.639157 9.009422 5.560401 9.274154 6.122211 4.744309 8.914195 11.477784 5.999954 11.656776 4.523657 2.382360 7.763564 12.625568 1.809680 0.000000 8.161667 2.048442 8.817530 8.381464 7.648594 8.085710 9.908574 6.124281 8.813480 10.784616 7.374332 10.617008 5.714649 5.367126 8.217511 8.883654 12.174167 7.466405 12.029758 4.431421 3.962040 8.243504 12.751929 3.328253 1.099819 8.143359 8.708599 9.538251 10.459274 7.019459 10.193454 6.593230 6.048437 9.636380 12.889928 7.177480 12.643968 4.490287 3.682026 8.559904 13.845827 1.804558 1.804773 0.000000 C22H19NO2 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 0 0 0 310.2408999999998 AuxInfo=1/0/N:25,22,23,16,18,17,19,9,11,10,12,13,14,20,21,15,8,6,7,24,5,4,3,1,2/E:(2,3)(4,5,6,7)(8,9,10,11)(12,13)(14,15)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,23.1/rA:44OON1CCC3C3C3C3C3C3C3C3C3C2C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s4;s5;s6;s7;s6;s7;s8;s8;s3s5;s9;s10;s11;s12;s13;s14;s16s18;s17s19;s2s20s21;s2;s5;s1;s9;s10;s11;s12;s13;s14;s16;s17;s18;s19;s20;s21;s22;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3919533 0.1476383 0.1221461 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= 17766 NPrTT= 91533 LenC2= 15435 LenP2D= 48757. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.03D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 273 274 274 274 274 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1053.15975263269 -1053.21754870736 -0.057796074671 -1053.35444048501 -0.136891777641 -1052.85458671079 0.499853774219 -1053.45878578600 -0.604199075210 -1053.49828957573 -0.039503789737 -1053.49956030589 -0.001270730159 -1053.49989903506 -0.000338729170 -1053.49991768078 -0.000018645719 -1053.49992489363 -0.000007212850 -1053.50002507224 -0.000100178610 -1053.50002540015 -0.000000327914 -1053.50002537594 0.000000024215 -1053.50002572372 -0.000000347785 -1053.50002579187 -0.000000068147 -1053.50002579487 -0.000000002993 -1053.50002579523 -0.000000000365 -1053.50002579526 -0.000000000027 -1053.50002579529 -0.000000000029 -1053.50002580 19 1.048056191703e+03 -6.571789857677e+03 2.410120948859e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048243. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 5.24D+02 8.97D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.52D+02 3.34D+00. 132 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.08D+00 7.00D-02. 132 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.24D-03 3.15D-03. 103 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 2.41D-07 3.47D-05. 14 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.83D-11 3.13D-07. 3 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 4.36D-15 4.15D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 648 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.297 26.358 219.095 21.245 -7.903 190.211 512.567 67.892 410.692 59.218 -32.792 421.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6100.300S Sun Mar 4 11:32:46 2018 -18.79459 -18.77503 -14.01691 -9.99199 -9.96696 -9.95900 -9.95284 -9.95092 -9.92652 -9.92006 -9.91869 -9.91662 -9.91487 -9.91447 -9.91373 -9.91134 -9.91077 -9.90937 -9.90872 -9.90824 -9.90762 -9.90723 -9.90576 -9.90471 -9.90150 -0.97011 -0.94923 -0.84065 -0.79346 -0.78425 -0.77664 -0.74344 -0.70552 -0.68439 -0.68298 -0.67914 -0.67419 -0.66937 -0.62893 -0.60440 -0.56042 -0.55788 -0.55285 -0.54321 -0.53268 -0.51928 -0.48828 -0.48163 -0.47367 -0.46193 -0.45022 -0.44113 -0.42797 -0.41502 -0.41444 -0.40704 -0.40316 -0.40138 -0.39540 -0.38763 -0.38179 -0.37914 -0.37913 -0.37302 -0.36537 -0.34317 -0.33822 -0.33332 -0.32736 -0.32319 -0.31655 -0.31495 -0.30947 -0.30590 -0.30039 -0.29687 -0.29341 -0.28526 -0.28123 -0.27415 -0.25096 -0.23501 -0.23087 -0.22707 -0.22566 -0.21894 -0.19399 -0.05319 -0.05065 -0.04547 -0.04167 -0.03707 -0.03176 -0.01358 -0.00425 0.03894 0.04420 0.07128 0.07368 0.08654 0.08910 0.09024 0.09573 0.09879 0.10502 0.11066 0.12598 0.12953 0.13263 0.13749 0.13796 0.14259 0.14486 0.15088 0.15634 0.16411 0.16616 0.16702 0.16825 0.17719 0.17849 0.18861 0.19428 0.19649 0.20535 0.21349 0.21674 0.22112 0.23038 0.23923 0.24097 0.24400 0.25593 0.25803 0.26460 0.26780 0.27125 0.27400 0.27728 0.28401 0.29226 0.29552 0.30260 0.30996 0.31779 0.32412 0.32953 0.33499 0.33775 0.34046 0.34808 0.35025 0.35790 0.35849 0.36261 0.36376 0.36591 0.36814 0.37686 0.38162 0.38586 0.38915 0.39161 0.39895 0.40427 0.40496 0.41518 0.41615 0.42166 0.42467 0.42914 0.43828 0.44057 0.44378 0.45366 0.45521 0.46429 0.46845 0.47249 0.47759 0.49320 0.49780 0.50767 0.51669 0.52709 0.53280 0.55115 0.55675 0.57315 0.58490 0.59377 0.59961 0.60084 0.61380 0.61669 0.62019 0.62454 0.63309 0.63649 0.65123 0.65256 0.65672 0.66288 0.67601 0.70781 0.71316 0.71792 0.72274 0.73407 0.75411 0.75756 0.77847 0.79116 0.79692 0.81212 0.82253 0.84279 0.85876 0.87141 0.88178 0.90799 0.90851 0.91569 0.92274 0.92831 0.94942 0.95531 0.97169 0.98358 0.99123 1.01285 1.02298 1.03297 1.04213 1.04581 1.05223 1.06764 1.07322 1.08594 1.09510 1.10121 1.13330 1.14634 1.15942 1.16225 1.17029 1.20176 1.22033 1.24183 1.27104 1.29673 1.30752 1.31957 1.33966 1.37893 1.40788 1.44244 1.46785 1.50232 1.51372 1.52372 1.77969 1.79643 22.26949 22.34815 22.38964 22.50985 22.52050 22.54753 22.55110 22.55803 22.56523 22.58103 22.59710 22.63283 22.65302 22.67466 22.68355 22.69291 22.70525 22.71588 22.72847 22.77261 22.78602 22.79342 31.50080 41.55834 41.56217 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 42 43 44 O O N C C C 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 -0.452192 -0.264513 -0.005646 -0.004196 -0.347562 0.402683 0.368006 0.526646 -0.395327 -0.365353 -0.374004 -0.392774 -0.414142 -0.364782 -0.228708 -0.237715 -0.228574 -0.221396 -0.252995 -0.356826 -0.371907 -0.241699 -0.236504 0.317436 -0.538502 0.260731 0.365366 0.247121 0.271302 0.279450 0.238853 0.231666 0.237795 0.225153 0.229148 0.224802 0.229655 0.250336 0.239919 0.227561 0.231916 0.222800 0.221264 0.245711 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 23 24 25 O O N C C C C C C C C C C C C C C C C C C C C C C -0.086826 -0.264513 -0.005646 -0.004196 -0.086831 0.402683 0.368006 0.526646 -0.148206 -0.094051 -0.094554 -0.153921 -0.182476 -0.126986 -0.228708 -0.012563 0.000573 0.003406 -0.023341 -0.106491 -0.131988 -0.014138 -0.004588 0.317436 0.151273 0.00000 1.84281175e-01 9.68677182e-01 1.27192057e-01 3.10297415e+02 2.63580240e+01 2.19094606e+02 2.12449012e+01 -7.90324295e+00 1.90210958e+02 -9.5931 -6.0110 -4.2492 -0.0006 0.0003 0.0004 21.8918 32.1341 37.0642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4259 32.1054 36.9192 44.2098 45.0568 60.3094 76.4796 100.7348 108.5427 138.9890 145.3233 171.0253 211.8309 224.1127 232.1639 246.4213 280.3686 285.7799 304.5416 324.5162 348.5766 365.5071 401.6237 402.9418 404.4309 411.6797 412.7978 433.2466 483.5173 514.2868 527.9461 543.8251 567.8114 615.7489 616.0780 628.0252 629.6541 660.4634 703.9292 705.3995 717.2024 748.6217 759.0408 762.6027 776.9235 810.5273 825.3261 834.9101 852.3605 857.8321 873.9415 918.9407 925.1921 932.5479 954.4600 955.9475 976.7479 980.4736 981.6778 987.3627 990.6212 990.9821 996.0514 999.0723 1000.4211 1006.1429 1028.7795 1030.5754 1084.7860 1093.6000 1111.2941 1116.1628 1156.0905 1157.2692 1172.5418 1174.0642 1182.2159 1183.7201 1190.2239 1193.2615 1204.5184 1233.6923 1234.7879 1260.7668 1306.8987 1313.7918 1323.2130 1333.5650 1379.0699 1383.3677 1388.5950 1421.3255 1434.5521 1435.2600 1436.2124 1465.6370 1472.8775 1481.1769 1482.0454 1502.2092 1586.5613 1590.4675 1592.9289 1609.6930 1612.9694 1623.7703 2181.2253 2959.5128 3010.6318 3047.8270 3119.8939 3125.2371 3126.9423 3128.6533 3129.2571 3134.5922 3142.3117 3145.6713 3147.0577 3155.0938 3159.3717 3165.6480 3167.8593 3169.7553 3182.3884 3536.6332 4.6861 4.6961 4.1238 4.3812 3.8559 4.8989 5.4501 4.5915 6.6828 7.3546 4.8215 3.7112 4.4567 3.9234 1.3103 4.3664 5.5012 4.7931 4.3965 2.0303 6.2990 1.7353 2.7548 2.7513 6.8804 4.2221 4.0106 4.7169 4.2561 3.9361 2.8086 4.0661 5.6609 6.3988 6.4164 5.7715 7.0615 5.8369 1.7535 1.7711 3.9791 3.8201 3.3036 1.8626 2.5738 1.3418 3.8963 1.9444 1.2567 1.2485 3.7626 1.8224 1.4934 1.4504 2.7562 1.4332 2.3297 1.9645 1.4450 5.8886 6.0413 5.2764 3.9966 1.3311 1.5148 2.6058 2.1851 2.1806 1.5874 1.6321 1.2601 1.3656 1.3501 1.9805 1.0521 1.0846 2.1336 1.3382 1.1560 1.2898 1.6821 1.8791 2.3814 1.6198 1.5435 1.3336 1.3418 1.5171 7.8547 9.0045 4.5923 3.1685 1.9365 1.2794 2.2163 1.0505 1.0762 2.2694 2.1732 2.4162 7.0147 5.9556 6.3208 6.0194 6.0385 6.3922 12.5712 1.0330 1.0818 1.1040 1.0853 1.0993 1.0846 1.0898 1.0881 1.0876 1.0937 1.0877 1.0920 1.0959 1.0992 1.0954 1.1014 1.0958 1.0950 1.0657 0.0013 0.0029 0.0033 0.0050 0.0046 0.0105 0.0188 0.0275 0.0464 0.0837 0.0600 0.0640 0.1178 0.1161 0.0416 0.1562 0.2548 0.2306 0.2402 0.1260 0.4509 0.1366 0.2618 0.2632 0.6631 0.4216 0.4027 0.5216 0.5863 0.6134 0.4612 0.7085 1.0753 1.4294 1.4349 1.3412 1.6495 1.5001 0.5119 0.5192 1.2059 1.2614 1.1214 0.6382 0.9153 0.5194 1.5637 0.7986 0.5379 0.5413 1.6932 0.9067 0.7532 0.7431 1.4794 0.7717 1.3095 1.1127 0.8205 3.3823 3.4930 3.0529 2.3361 0.7828 0.8933 1.5542 1.3626 1.3646 1.1006 1.1501 0.9169 1.0024 1.0632 1.5628 0.8522 0.8809 1.7569 1.1048 0.9648 1.0820 1.4379 1.6850 2.1392 1.5170 1.5533 1.3562 1.3842 1.5896 8.8014 10.1528 5.2171 3.7713 2.3480 1.5528 2.6935 1.3296 1.3755 2.9335 2.8124 3.2125 10.4034 8.8762 9.4496 9.1895 9.2561 9.9300 35.2394 5.3307 5.7773 6.0423 6.2243 6.3261 6.2484 6.2849 6.2775 6.2962 6.3630 6.3414 6.3722 6.4276 6.4641 6.4675 6.5122 6.4870 6.5341 7.8534 0.4693 0.5120 0.3057 3.2662 0.0216 0.4105 0.1117 4.0969 2.9795 1.6404 1.4892 4.8140 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