Gaussian 09 GINC-KIMIK2033 CBGUSER 000291735 EM64L-G09RevD.01 10-Apr-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 278.20079999999984 0 1 AuxInfo=1/0/N:15,16,21,22,8,9,7,6,19,17,14,20,10,18,11,13,12,4,5,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:45O1O1NNN2CCCCC3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;;s1s10s11;s5s11;s11;s8;s9;s10;s2s13s17;s14;s5s19;s14;s20;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s15;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24054.inp" -scrdir="/scratch/" chk=000291735.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 000291735 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 15 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 12 18 6 8 9 7 10 31 13 20 7 23 24 25 26 15 27 28 16 29 30 12 17 12 13 14 18 19 21 32 33 34 35 36 37 18 38 20 39 22 40 41 42 43 44 45 1.2166 1.2085 1.4958 1.5001 1.5026 1.4786 1.3756 1.0234 1.3435 1.374 1.5471 1.1111 1.1112 1.1146 1.1145 1.5292 1.1144 1.1113 1.529 1.1132 1.1117 1.534 1.3585 1.4661 1.4202 1.4158 1.5363 1.4041 1.485 1.0953 1.0987 1.095 1.0959 1.0986 1.0951 1.4559 1.0896 1.4026 1.0878 1.4891 1.0962 1.1044 1.1067 1.0999 1.1057 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 6 8 7 7 10 13 3 3 3 7 7 23 4 4 4 6 6 25 3 3 3 15 15 27 3 3 3 16 16 29 4 4 12 12 12 13 1 1 10 5 5 11 11 11 19 8 8 8 32 32 33 9 9 9 35 35 36 10 10 18 2 2 13 14 14 20 5 5 19 14 14 14 40 40 41 20 20 20 43 43 44 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 9 10 31 31 20 7 23 24 23 24 24 6 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 12 17 17 13 14 14 10 11 11 11 18 18 19 21 21 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 13 17 17 20 39 39 19 22 22 40 41 42 41 42 42 43 44 45 44 45 45 112.0332 111.032 111.5354 122.7872 116.7941 118.0624 118.7646 106.5296 113.742 110.6813 110.4388 109.5857 105.8686 111.6372 108.4768 110.0675 109.96 110.5293 105.9936 110.1661 107.8425 112.8261 109.0011 110.2968 106.5521 109.8178 108.5473 112.7513 108.9985 110.2191 106.3791 113.4979 125.9764 120.5112 120.38 121.4993 118.1154 118.3637 125.1579 116.475 123.0273 116.2415 120.7307 118.5537 121.4577 119.9877 112.2103 110.8169 110.9549 107.0596 107.7928 107.8047 112.0931 110.953 110.9595 106.8701 107.8621 107.9015 123.7345 122.0183 114.2409 121.4673 123.5851 114.943 119.8422 120.1918 119.9658 121.6469 116.5449 121.8075 113.7773 111.5447 111.1018 107.7427 107.7847 104.3748 111.4989 111.864 111.5137 106.9313 107.7472 107.0231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 31 31 31 7 7 31 31 20 20 13 13 3 3 3 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 17 17 4 4 12 12 13 13 14 14 12 12 14 14 12 12 13 13 5 5 11 11 11 11 21 21 11 11 11 19 19 19 10 10 38 38 14 14 39 39 5 5 5 19 19 19 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 13 13 20 20 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 22 7 23 24 7 23 24 15 27 28 15 27 28 16 29 30 16 29 30 6 25 26 6 25 26 12 17 12 17 11 18 19 22 4 25 26 4 25 26 4 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 11 1 11 18 38 18 38 1 10 1 10 5 18 5 18 19 21 19 21 2 17 2 17 20 39 20 39 40 41 42 40 41 42 2 13 2 13 5 22 5 22 43 44 45 43 44 45 -142.6411 95.4566 -23.5773 91.9175 -29.9849 -149.0188 72.4307 -168.7147 -51.3153 -162.4048 -43.5502 73.8492 -158.9133 -39.8416 77.7546 75.3671 -165.5611 -47.965 78.3317 -160.3529 -44.7998 -83.8788 37.4366 152.9896 -174.1097 7.2752 -12.1117 169.2732 1.2833 -178.4451 0.7202 -179.57 178.6273 58.1765 -58.5042 -57.4006 -177.8514 65.468 58.8513 -61.5996 -178.2802 -68.7856 50.8345 170.5636 173.0706 -67.3094 52.4197 56.4162 176.0363 -64.2347 -68.7089 50.6852 170.6288 172.4969 -68.1091 51.8346 56.0972 175.4912 -64.5651 15.9637 -163.3938 -165.3371 15.3054 176.1129 -4.855 -2.4129 176.6192 168.9584 -11.7332 -11.9044 167.4041 176.5871 -3.6964 -2.5789 177.1376 -177.3113 2.3493 1.8449 -178.4946 16.6034 -164.1535 -163.1317 16.1115 0.0022 179.8674 -179.6635 0.2016 179.3694 -58.4919 57.5136 -0.9748 121.1639 -122.8306 166.2892 -12.9359 -12.8108 167.9641 -1.3534 178.9521 178.7812 -0.9133 -119.9258 -0.2353 119.5827 59.7835 179.4741 -60.708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 270 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 13025 LenP2D= 40345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.85D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00204 0.00232 0.00370 0.00372 0.00396 0.00470 0.00527 0.00618 0.00909 0.00921 0.01060 0.01084 0.01395 0.01509 0.01530 0.01604 0.01711 0.01786 0.01861 0.01992 0.02030 0.02044 0.02109 0.02118 0.03859 0.03983 0.04090 0.04194 0.04390 0.04399 0.05367 0.05397 0.05414 0.05468 0.05488 0.05513 0.05617 0.05639 0.07153 0.07321 0.07382 0.07454 0.08835 0.09387 0.09407 0.09490 0.12545 0.12739 0.12889 0.12959 0.14475 0.15841 0.15915 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16009 0.16025 0.16040 0.16101 0.16168 0.17808 0.19716 0.21183 0.21901 0.21974 0.22382 0.22627 0.23599 0.23639 0.24282 0.24886 0.24998 0.25000 0.25005 0.25030 0.25106 0.25349 0.27835 0.28007 0.28431 0.29505 0.29739 0.31800 0.31978 0.32137 0.32162 0.32195 0.32274 0.32310 0.32443 0.32464 0.32480 0.32814 0.33061 0.33085 0.33254 0.33596 0.33654 0.33702 0.33732 0.33833 0.33931 0.34076 0.34189 0.34225 0.34246 0.34347 0.34607 0.34888 0.35146 0.35482 0.36817 0.38068 0.39972 0.43659 0.43835 0.44667 0.49088 0.49925 0.51923 0.53501 0.56121 0.80067 0.98729 RFO step: Lambda=-1.38377386D-07. 1 2 3 0.00198893 0.00000135 0.00000000 0.00000069 0.00000026 0.00000026 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 A77 A78 A79 A80 A81 A82 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 2.41580 2.40963 2.79567 2.81121 2.81585 2.76800 2.58895 1.94146 2.57049 2.58725 2.94161 2.10830 2.08729 2.08458 2.09161 2.91131 2.08777 2.11508 2.91065 2.09128 2.11435 2.85806 2.62515 2.79560 2.71128 2.71648 2.88635 2.67081 2.85900 2.08934 2.08603 2.09000 2.08808 2.08599 2.08959 2.74536 2.06770 2.68038 2.07035 2.85737 2.08551 2.08624 2.08620 2.09034 2.07899 2.09045 1.98694 1.96756 1.97844 2.18399 2.10231 1.99652 2.06451 1.93004 1.96216 1.91033 1.90795 1.89035 1.86049 1.97718 1.90244 1.90844 1.89369 1.91198 1.86684 1.97156 1.87672 1.94495 1.89213 1.91679 1.85688 1.97513 1.88198 1.93993 1.89214 1.91794 1.85157 1.97009 2.20225 2.11077 2.08765 2.13017 2.06537 2.05506 2.15873 2.06939 2.15608 2.01923 2.10788 2.04003 2.16484 2.07832 1.95530 1.92202 1.92678 1.88506 1.87512 1.89782 1.95455 1.92335 1.92530 1.88354 1.87701 1.89840 2.13735 2.12606 2.01976 2.10707 2.12282 2.05330 2.11752 2.08424 2.08142 2.12286 2.03810 2.12222 1.92570 1.94498 1.94518 1.90572 1.90536 1.83439 1.94091 1.90992 1.94013 1.90159 1.86958 1.90068 -2.49660 1.64865 -0.41540 1.50145 -0.63649 -2.70053 1.28641 -2.90983 -0.88126 -2.71701 -0.63007 1.39851 -2.68002 -0.58736 1.43518 1.31377 -2.87676 -0.85422 1.41624 -2.75684 -0.72162 -1.69429 0.41581 2.45104 -3.13553 0.01975 -0.02334 3.13195 -0.00134 3.14095 0.00010 -3.14051 -3.06900 1.09915 -0.93311 -0.89969 -3.01473 1.23620 1.12095 -0.99409 -3.02635 -1.08095 1.01740 3.11322 3.12419 -1.06065 1.03518 1.10207 -3.08277 -0.98695 -1.08485 1.01198 3.10843 3.11150 -1.07486 1.02159 1.09509 -3.09126 -0.99481 0.02245 -3.11869 -3.13203 0.01002 3.11992 -0.02863 -0.00696 3.12767 3.13531 -0.00676 -0.00646 3.13465 -3.14011 0.00076 0.00166 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0.00090 0.00069 0.00064 0.00044 -0.00017 -0.00024 0.00001 -0.00006 -0.00031 -0.00049 -0.00045 -0.00050 -0.00068 -0.00065 -0.00110 -0.00090 -0.00027 -0.00006 0.00015 0.00018 0.00022 0.00025 0.00019 0.00019 0.00022 0.00016 0.00016 0.00019 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00008 0.00001 -0.00001 0.00008 0.00000 0.00002 0.00001 0.00007 0.00003 -0.00004 -0.00001 0.00001 -0.00009 0.00005 0.00003 -0.00002 -0.00011 0.00006 -0.00003 0.00001 -0.00005 0.00003 0.00000 0.00008 0.00000 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00006 -0.00006 0.00003 -0.00002 -0.00001 -0.00003 0.00000 -0.00059 -0.00026 -0.00001 -0.00009 0.00001 0.00008 -0.00004 -0.00008 -0.00002 -0.00020 0.00015 0.00011 0.00005 -0.00012 -0.00007 -0.00006 0.00010 0.00024 -0.00009 -0.00027 0.00013 -0.00007 0.00023 0.00001 0.00002 -0.00005 -0.00014 0.00018 -0.00005 0.00009 -0.00003 -0.00004 0.00004 0.00001 0.00003 -0.00007 0.00004 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00003 -0.00007 0.00010 -0.00001 -0.00003 0.00003 -0.00004 0.00004 0.00001 0.00006 0.00004 -0.00002 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 0.00004 -0.00003 0.00005 -0.00002 0.00003 0.00002 -0.00005 0.00001 -0.00004 0.00003 0.00008 -0.00001 -0.00004 -0.00012 0.00006 0.00003 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00001 -0.00099 -0.00111 -0.00103 -0.00018 -0.00031 -0.00023 -0.00006 0.00014 0.00020 -0.00100 -0.00080 -0.00074 0.00129 0.00111 0.00108 0.00238 0.00220 0.00217 -0.00071 -0.00071 -0.00089 -0.00053 -0.00053 -0.00071 -0.00011 -0.00043 -0.00027 -0.00059 0.00006 -0.00016 -0.00009 -0.00011 -0.00027 -0.00018 -0.00026 -0.00024 -0.00015 -0.00023 -0.00004 0.00005 -0.00003 0.00033 0.00025 0.00026 0.00019 0.00011 0.00013 0.00003 -0.00005 -0.00003 -0.00009 -0.00006 -0.00008 0.00015 0.00019 0.00016 0.00017 0.00020 0.00018 -0.00030 -0.00057 0.00000 -0.00027 0.00093 0.00036 0.00059 0.00001 -0.00037 -0.00008 -0.00041 -0.00012 -0.00010 0.00013 -0.00007 0.00017 0.00013 -0.00008 0.00010 -0.00012 0.00061 0.00037 0.00039 0.00015 -0.00013 -0.00022 0.00007 -0.00002 -0.00030 -0.00040 -0.00039 -0.00051 -0.00062 -0.00061 -0.00076 -0.00052 -0.00022 0.00002 0.00013 0.00015 0.00022 0.00024 0.00019 0.00016 0.00017 0.00017 0.00015 0.00015 2.41584 2.40967 2.79565 2.81122 2.81583 2.76792 2.58896 1.94145 2.57057 2.58725 2.94163 2.10830 2.08737 2.08461 2.09157 2.91131 2.08778 2.11500 2.91070 2.09131 2.11433 2.85795 2.62521 2.79557 2.71128 2.71643 2.88637 2.67081 2.85908 2.08933 2.08600 2.08998 2.08805 2.08597 2.08956 2.74538 2.06767 2.68038 2.07032 2.85742 2.08545 2.08627 2.08618 2.09033 2.07896 2.09045 1.98635 1.96730 1.97843 2.18390 2.10231 1.99660 2.06447 1.92997 1.96215 1.91013 1.90810 1.89046 1.86054 1.97706 1.90237 1.90837 1.89379 1.91222 1.86675 1.97129 1.87685 1.94488 1.89235 1.91680 1.85691 1.97508 1.88184 1.94011 1.89209 1.91802 1.85153 1.97005 2.20229 2.11078 2.08767 2.13010 2.06541 2.05506 2.15872 2.06940 2.15607 2.01926 2.10786 2.04000 2.16476 2.07842 1.95529 1.92199 1.92681 1.88502 1.87516 1.89783 1.95461 1.92340 1.92528 1.88351 1.87698 1.89836 2.13734 2.12601 2.01980 2.10704 2.12286 2.05328 2.11755 2.08426 2.08137 2.12288 2.03806 2.12225 1.92578 1.94497 1.94515 1.90559 1.90542 1.83442 1.94091 1.90994 1.94014 1.90156 1.86959 1.90067 -2.49758 1.64753 -0.41643 1.50127 -0.63680 -2.70076 1.28635 -2.90970 -0.88106 -2.71801 -0.63086 1.39777 -2.67873 -0.58625 1.43625 1.31615 -2.87456 -0.85205 1.41553 -2.75755 -0.72250 -1.69483 0.41528 2.45032 -3.13564 0.01933 -0.02361 3.13136 -0.00127 3.14079 0.00001 -3.14062 -3.06927 1.09897 -0.93337 -0.89993 -3.01488 1.23597 1.12091 -0.99404 -3.02638 -1.08062 1.01765 3.11349 3.12438 -1.06054 1.03530 1.10210 -3.08282 -0.98698 -1.08494 1.01193 3.10835 3.11165 -1.07467 1.02175 1.09527 -3.09105 -0.99463 0.02215 -3.11926 -3.13203 0.00974 3.12085 -0.02828 -0.00638 3.12768 3.13494 -0.00684 -0.00687 3.13453 -3.14021 0.00089 0.00159 -3.14049 3.14119 -0.00098 -0.00061 3.14040 0.00480 -3.13941 -3.13633 0.00264 -0.00056 3.14098 3.14158 -0.00006 -3.13753 -1.01750 1.02574 0.00347 2.12350 -2.11645 3.13914 0.00019 0.00465 -3.13430 0.00092 3.14150 -3.14063 -0.00004 -2.10843 -0.00678 2.09328 1.03412 3.13577 -1.04735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000017 0.009292 0.001989 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.375138e-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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 13 14 14 15 15 15 16 16 16 17 17 19 19 20 21 21 21 22 22 22 12 18 6 8 9 7 10 31 13 20 7 23 24 25 26 15 27 28 16 29 30 12 17 12 13 14 18 19 21 32 33 34 35 36 37 18 38 20 39 22 40 41 42 43 44 45 1.2784 1.2751 1.4794 1.4876 1.4901 1.4648 1.37 1.0274 1.3602 1.3691 1.5566 1.1157 1.1045 1.1031 1.1068 1.5406 1.1048 1.1193 1.5403 1.1067 1.1189 1.5124 1.3892 1.4794 1.4347 1.4375 1.5274 1.4133 1.5129 1.1056 1.1039 1.106 1.105 1.1039 1.1058 1.4528 1.0942 1.4184 1.0956 1.5121 1.1036 1.104 1.104 1.1062 1.1002 1.1062 -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 = 0.0001|-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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 6 8 7 7 10 13 3 3 3 7 7 23 4 4 4 6 6 25 3 3 3 15 15 27 3 3 3 16 16 29 4 4 12 12 12 13 1 1 10 5 5 11 11 11 19 8 8 8 32 32 33 9 9 9 35 35 36 10 10 18 2 2 13 14 14 20 5 5 19 14 14 14 40 40 41 20 20 20 43 43 44 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 9 9 10 31 31 20 7 23 24 23 24 24 6 25 26 25 26 26 15 27 28 27 28 28 16 29 30 29 30 30 12 17 17 13 14 14 10 11 11 11 18 18 19 21 21 32 33 34 33 34 34 35 36 37 36 37 37 18 38 38 13 17 17 20 39 39 19 22 22 40 41 42 41 42 42 43 44 45 44 45 45 113.8433 112.7326 113.3565 125.1331 120.4533 114.3922 118.2874 110.5833 112.4237 109.454 109.3172 108.3091 106.5981 113.2842 109.0015 109.3455 108.5004 109.5482 106.9619 112.9623 107.5284 111.4375 108.4109 109.8241 106.3917 113.1664 107.8294 111.1501 108.4114 109.8898 106.087 112.8776 126.1796 120.9381 119.6133 122.0498 118.3368 117.7462 123.6863 118.5675 123.534 115.6933 120.7727 116.8852 124.036 119.0788 112.0304 110.1235 110.3964 108.0062 107.4367 108.7372 111.9873 110.2 110.3115 107.9189 107.545 108.7701 122.4609 121.814 115.724 120.7261 121.6285 117.6453 121.3252 119.4183 119.2564 121.6312 116.7746 121.5942 110.3346 111.4392 111.4508 109.1894 109.1691 105.103 111.2061 109.4306 111.1613 108.9531 107.1188 108.9011 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 10 10 10 31 31 31 7 7 31 31 20 20 13 13 3 3 3 23 23 23 24 24 24 3 3 3 27 27 27 28 28 28 3 3 3 29 29 29 30 30 30 4 4 17 17 4 4 12 12 13 13 14 14 12 12 14 14 12 12 13 13 5 5 11 11 11 11 21 21 11 11 11 19 19 19 10 10 38 38 14 14 39 39 5 5 5 19 19 3 3 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 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 20 20 20 20 20 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 10 10 10 10 13 13 20 20 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 19 19 19 19 21 21 21 21 21 21 18 18 18 18 20 20 20 20 22 22 22 22 22 7 23 24 7 23 24 15 27 28 15 27 28 16 29 30 16 29 30 6 25 26 6 25 26 12 17 12 17 11 18 19 22 4 25 26 4 25 26 4 25 26 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 11 1 11 18 38 18 38 1 10 1 10 5 18 5 18 19 21 19 21 2 17 2 17 20 39 20 39 40 41 42 40 41 42 2 13 2 13 5 22 5 22 43 44 45 43 44 -143.0444 94.4605 -23.8005 86.0269 -36.4682 -154.7291 73.7058 -166.7211 -50.4924 -155.6733 -36.1002 80.1285 -153.5539 -33.6532 82.2295 75.2732 -164.8261 -48.9434 81.1445 -157.9553 -41.3455 -97.076 23.8243 140.4341 -179.6528 1.1318 -1.3372 179.4474 -0.0766 179.9631 0.0057 -179.9381 -175.8405 62.9766 -53.4632 -51.5485 -172.7314 70.8289 64.2258 -56.9571 -173.3968 -61.9337 58.2927 178.3746 179.003 -60.7707 59.3113 63.1439 -176.6298 -56.5478 -62.1571 57.9825 178.1002 178.2756 -61.5848 58.5329 62.7443 -177.1161 -56.9984 1.2864 -178.6877 -179.452 0.5739 178.7583 -1.6406 -0.3989 179.2022 179.6403 -0.3873 -0.3701 179.6023 -179.9149 0.0435 0.0951 -179.9466 179.9697 -0.0516 -0.0406 179.9381 0.2404 -179.8959 -179.7212 0.1426 -0.0248 179.9774 179.9954 -0.0024 -179.7502 -58.2753 58.7929 0.2281 121.703 -121.2289 179.903 0.0406 0.2792 -179.5832 0.045 179.9861 -179.9572 -0.0161 -120.815 -0.3978 119.9261 59.2411 179.6583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.20079999999984 AuxInfo=1/0/N:15,16,21,22,8,9,7,6,19,17,14,20,10,18,11,13,12,4,5,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:45O1O1NNN2CCCCC3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;;s1s10s11;s5s11;s11;s8;s9;s10;s2s13s17;s14;s5s19;s14;s20;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s15;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.317196 0.000000 6.224688 6.321874 0.000000 2.686762 4.780291 3.771645 0.000000 4.800709 2.785363 8.304424 5.563412 0.000000 4.780347 5.425023 1.495757 2.503341 7.122192 0.000000 4.144175 5.201015 2.438766 1.478593 6.559079 1.547102 0.000000 7.085366 7.517654 1.500115 4.881191 9.500205 2.484178 3.695332 0.000000 6.980466 5.832616 1.502588 4.516951 8.161669 2.471492 3.229937 2.482526 0.000000 2.367790 3.575984 4.566940 1.375644 4.214277 3.246419 2.506304 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2.570465 2.948448 1.536347 3.853346 7.927277 6.968900 1.455918 0.000000 4.318573 5.003509 9.478517 6.117214 2.424369 8.119162 7.435819 10.571907 9.676402 4.959740 2.424122 3.781962 2.756541 1.404138 10.922329 10.966372 5.112049 4.291737 0.000000 5.069245 4.151115 9.416903 6.368800 1.374031 8.154023 7.524748 10.578837 9.394822 5.077826 2.778925 4.243407 2.338712 2.428765 11.113688 10.642578 4.850888 3.724497 1.402591 0.000000 2.725230 6.148545 8.830652 5.200298 4.307702 7.388342 6.672457 9.756773 9.410318 4.472507 2.530628 2.957269 3.811289 1.485025 9.772058 10.719770 5.261075 5.099949 2.502261 3.788707 0.000000 6.548348 5.022396 10.731446 7.805697 2.435973 9.519719 8.904433 11.914293 10.590104 6.499856 4.266921 5.730093 3.676080 3.807425 12.519547 11.793715 6.134240 4.876397 2.527082 1.489055 5.029121 0.000000 4.703297 4.592708 2.193182 2.753719 6.452661 1.111088 2.197405 3.084860 2.586991 3.006580 5.260760 4.267714 5.233655 6.591841 3.942239 4.086761 2.961146 4.142430 7.621175 7.541506 7.145847 8.857406 0.000000 4.604081 6.134694 2.155482 2.751672 7.581618 1.111216 2.186529 2.524233 3.382367 3.615670 5.911822 4.619361 6.270095 7.088051 2.672601 4.618118 4.156439 5.465052 8.305680 8.499193 7.288456 9.913196 1.773276 0.000000 4.619932 6.258433 2.665829 2.114950 7.468212 2.193856 1.114553 3.740572 3.698851 3.375988 5.814221 4.535893 6.187029 6.965663 3.660619 4.460505 4.009468 5.457076 8.162775 8.356563 7.170704 9.751424 3.118201 2.537820 0.000000 4.754683 4.772051 2.677284 2.135222 6.342654 2.201119 1.114486 4.133476 2.960363 2.739739 5.182321 4.210520 5.159858 6.492926 4.665234 3.863803 2.768430 4.151821 7.495887 7.407027 7.060788 8.700363 2.584747 3.115744 1.780115 0.000000 8.127324 8.141720 2.125236 5.811196 10.290711 3.421305 4.511223 1.114385 2.580060 6.634419 9.095351 7.947311 9.092857 10.403590 2.165656 2.650892 6.644743 7.887365 11.498881 11.426286 10.783994 12.721250 3.948835 3.616148 4.495635 4.751861 0.000000 7.099192 7.392337 2.186026 5.161138 9.398823 2.721770 4.178509 1.111282 2.893168 5.837169 8.116158 6.981353 8.188625 9.371004 2.180011 3.752755 5.928686 7.089060 10.476781 10.469429 9.711035 11.784700 2.978556 2.591433 4.431431 4.675279 1.783930 0.000000 6.488280 4.899391 2.135674 4.042721 7.234536 2.555213 2.890756 3.421777 1.113201 4.299986 6.591291 5.817868 6.198355 7.998194 4.612786 2.164532 3.735997 4.806777 8.847302 8.491424 8.763939 9.647107 2.478513 3.632985 3.549343 2.316481 3.659974 3.788946 0.000000 7.333490 5.799689 2.187597 5.090589 8.264728 2.913848 3.973618 2.692304 1.111676 5.369761 7.597520 6.779867 7.230981 8.990954 4.184875 2.179107 4.870631 5.832476 9.863470 9.521791 9.703993 10.672720 2.677362 3.683286 4.575446 3.800784 2.743109 2.678023 1.781286 0.000000 2.288209 5.617361 4.268600 1.023419 6.081203 2.987401 2.144271 5.163703 5.239563 2.065041 3.972448 2.530789 4.760716 4.934522 5.020836 6.392245 3.320417 4.546004 6.255803 6.717814 4.931586 8.191185 3.372623 2.856180 2.382648 3.004611 6.161472 5.426308 4.907065 5.799882 0.000000 6.216234 8.210915 2.833969 4.475670 9.654066 2.861032 3.709046 2.191923 4.277790 5.577067 7.857207 6.476843 8.328763 8.938957 1.095311 5.016330 6.203931 7.553876 10.226012 10.523476 8.926364 11.960466 3.709236 2.109125 3.422565 4.592710 3.094808 2.523566 4.918150 4.625431 4.302288 0.000000 7.217270 8.746480 2.673765 5.040608 10.364995 3.396860 3.903535 2.177097 3.980528 6.242182 8.705017 7.348828 9.059907 9.857323 1.098668 4.188685 6.732179 8.153263 11.110537 11.314853 9.929643 12.723175 4.406791 3.173068 3.315940 4.494716 2.557305 3.096824 4.698046 4.601203 5.035000 1.764325 0.000000 7.964492 9.436796 3.437063 6.072809 11.148772 4.094516 5.072313 2.176082 4.608388 7.141494 9.497969 8.156195 9.848677 10.633833 1.095023 4.918358 7.589398 8.924244 11.888878 12.099966 10.677926 13.506455 4.862023 3.605265 4.735885 5.749219 2.461059 2.554325 5.518513 4.840626 6.008606 1.769687 1.772535 0.000000 8.963557 7.918365 2.827063 6.414537 10.312219 4.267405 4.989654 2.882678 2.190701 7.062814 9.506024 8.539358 9.242095 10.888864 4.018932 1.095885 6.746619 7.872514 11.839357 11.556785 11.482496 12.731495 4.622801 4.914834 5.064562 4.745908 2.082463 3.503030 3.092669 2.518916 7.012965 4.914783 4.008584 4.440026 0.000000 8.216877 7.347121 2.669117 5.545684 9.542175 3.937610 4.092593 3.433183 2.178558 6.252721 8.707824 7.755030 8.475829 10.064406 4.283398 1.098614 5.986153 7.179043 11.007019 10.748705 10.654011 11.926103 4.459702 4.757915 4.037002 3.623501 3.062348 4.301217 2.563789 3.097195 6.197300 5.019188 3.920629 4.992751 1.762583 0.000000 8.890546 6.945714 3.435479 6.336773 9.448828 4.584799 5.000271 4.109401 2.176022 6.724741 9.005923 8.252924 8.519909 10.411975 5.352183 1.095147 6.124789 7.070398 11.207051 10.751381 11.192961 11.805313 4.700855 5.506176 5.284672 4.393990 3.620637 4.627447 2.456843 2.555471 7.127337 6.074933 5.281995 5.971657 1.771031 1.773682 0.000000 4.491451 2.581478 3.918722 2.752218 4.548501 3.087904 2.714792 5.255430 3.656699 2.145341 3.985954 3.522688 3.484756 5.395478 6.114075 4.867821 1.089617 2.147003 6.149779 5.777071 6.335708 6.971406 2.548766 3.965923 3.765068 2.224228 5.902889 5.374850 2.721054 3.966520 3.746828 5.929681 6.257502 7.135226 5.788308 5.041702 5.062600 0.000000 5.025242 6.060041 10.487088 7.039949 3.401843 9.105226 8.402829 11.552779 10.733923 5.949214 3.416834 4.673852 3.843783 2.165907 11.836745 12.025956 6.181181 5.378254 1.087791 2.162106 2.715557 2.749855 8.635360 9.230778 9.076989 8.502346 12.502187 11.449955 9.916547 10.925622 7.083033 11.095936 12.019235 12.788185 12.892725 12.045205 12.282310 7.226398 0.000000 3.789903 6.980658 9.926156 6.286534 4.845835 8.481662 7.759481 10.839967 10.499664 5.554487 3.463283 4.045615 4.604639 2.172470 10.828301 11.807847 6.286974 5.999649 2.637486 4.036890 1.096201 5.039576 8.227893 8.360757 8.232582 8.132781 11.872968 10.778194 9.839484 10.781312 5.990754 9.960468 10.983704 11.717953 12.576918 11.735474 12.266412 7.368299 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12.644430 12.465754 7.732723 2.822734 5.059965 6.118811 5.855690 0.000000 7.188226 4.593813 10.668947 8.135285 2.501646 9.570826 9.135728 11.799858 10.345861 6.770049 4.774714 6.204784 3.860893 4.614103 12.692146 11.518347 6.169724 4.762115 3.451559 2.145557 5.955442 1.100155 8.755830 10.053468 10.074792 8.918410 12.482066 11.539605 9.412277 10.268495 8.543410 12.232595 13.113750 13.568815 12.463756 11.715143 11.417916 6.901123 3.822753 5.987667 6.610718 6.606585 1.795676 0.000000 7.053422 5.728660 11.458531 8.463985 3.195003 10.260915 9.626428 12.626282 11.298660 7.160121 4.832877 6.292218 4.365337 4.220849 13.355177 12.473253 6.851528 5.585078 2.885223 2.172019 5.286447 1.106217 9.572033 10.660485 10.450326 9.479132 13.386919 12.436912 10.343527 11.354710 8.693934 12.792605 13.715150 14.267966 13.439528 12.543314 12.469059 7.725707 2.831543 5.065897 5.863527 6.121252 1.779799 1.795139 0.000000 0.5807841 0.1149563 0.0996571 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= 252 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 80731 LenC2= 12963 LenP2D= 40080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 252 253 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.532861231095 -974.597325204736 -0.064463973641 -974.127616027502 0.469709177234 -974.761346503717 -0.633730476215 -974.845033359783 -0.083686856067 -974.949931387532 -0.104898027748 -974.994748557001 -0.044817169469 -974.998966030107 -0.004217473106 -975.000122944580 -0.001156914473 -975.000444158330 -0.000321213750 -975.000468368624 -0.000024210294 -975.000481343282 -0.000012974659 -975.000732691683 -0.000251348401 -975.000729810513 0.000002881171 -975.000733488600 -0.000003678087 -975.000733431405 0.000000057195 -975.000733571189 -0.000000139784 -975.000733577143 -0.000000005954 -975.000733577342 -0.000000000199 -975.000733577379 -0.000000000037 -975.000733577369 0.000000000009 -975.000733577 21 9.710109726556e+02 -5.755461580579e+03 2.067203972862e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.06078508e-01 1.47825457e+00 -6.84346610e-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 45 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012275698 0.077383025 -0.017438525 -0.000139678 -0.075546313 0.047099129 0.003155106 -0.000512305 0.020369934 -0.006672304 -0.006173813 0.002841486 0.009993940 -0.006764720 0.004674242 -0.006730175 -0.000005495 -0.007583540 0.006861524 0.005184425 -0.006056853 -0.003650711 -0.006310909 -0.008879593 0.001951334 0.002262503 -0.009973557 0.005035263 0.024949147 -0.014670267 0.001111261 -0.004795060 0.002243144 -0.008558481 -0.073991017 0.013639894 -0.007040528 -0.001604169 -0.000991418 0.004837685 0.005064205 -0.000857418 -0.003268544 0.001334177 -0.001933021 -0.001016492 -0.003952736 -0.002085729 -0.004228827 -0.023751201 0.006564386 0.006278261 0.074604581 -0.044398387 -0.000686159 0.000889143 0.000124787 -0.009022660 -0.008772828 0.002863649 -0.003067292 0.019562845 -0.003650644 0.009210272 -0.013478223 0.004211681 -0.000556592 -0.002429023 0.000559956 -0.000465429 -0.003841660 -0.002966484 0.002104411 -0.001686412 0.007116317 0.000671667 0.005628027 0.002180218 0.005126108 0.003571254 -0.000565037 0.002257038 -0.000210490 0.003535782 -0.003249617 0.002877681 0.000445560 0.000290651 0.001760762 0.003400124 0.006341594 0.000797463 -0.000043414 0.004258792 0.004781678 0.001508649 -0.000865200 -0.003141771 -0.002925760 -0.005164643 0.003751496 0.003474739 -0.005032373 0.000517193 0.002946556 0.002503780 0.001459598 -0.003303172 -0.000044592 -0.006781382 0.002366261 -0.004168503 -0.001149267 0.001399328 0.003926614 0.002440284 -0.000714919 0.006428542 -0.002478950 0.000480760 -0.000651847 0.000475748 -0.000618959 0.001136606 -0.000686239 -0.001471135 0.003206554 0.003372374 0.001622282 -0.003694305 0.003739924 -0.001299570 0.003563649 0.001656449 -0.003241462 0.077383025 0.015391946 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.021057662869 -975.021112296489 -0.000054633620 -975.021235625847 -0.000123329358 -975.021233516186 0.000002109661 -975.021236163115 -0.000002646929 -975.021236251956 -0.000000088840 -975.021236552354 -0.000000300398 -975.021236618839 -0.000000066485 -975.021236620953 -0.000000002114 -975.021236621298 -0.000000000345 -975.021236621313 -0.000000000015 -975.021236621356 -0.000000000043 -975.021236621 12 9.701964136892e+02 -5.722913202714e+03 2.051386647033e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284364. IVT= 234100 IEndB= 234100 NGot= 939524096 MDV= 308756681 LenX= 308756681 LenY= 308685484 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= 35511 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.776634 -18.735662 -14.039078 -14.003396 -13.993189 -10.011435 -9.975587 -9.972548 -9.961411 -9.959111 -9.951423 -9.944847 -9.939712 -9.929265 -9.924047 -9.923645 -9.922912 -9.906524 -9.900278 -9.895441 -9.887802 -9.885236 -0.971797 -0.927884 -0.879340 -0.877251 -0.840346 -0.768258 -0.749266 -0.717554 -0.692020 -0.690766 -0.663510 -0.651046 -0.640986 -0.618285 -0.591543 -0.571792 -0.564174 -0.554314 -0.521774 -0.512040 -0.490947 -0.482071 -0.463048 -0.452799 -0.438894 -0.433077 -0.422342 -0.411421 -0.403914 -0.395492 -0.393053 -0.391337 -0.387038 -0.380227 -0.374957 -0.367920 -0.361848 -0.360876 -0.355830 -0.350838 -0.346400 -0.343553 -0.338979 -0.333362 -0.326381 -0.323371 -0.321871 -0.316779 -0.313315 -0.298602 -0.296441 -0.285126 -0.257729 -0.244896 -0.232944 -0.205765 -0.197958 -0.188426 -0.166141 -0.137431 -0.079545 -0.049671 -0.006025 0.035397 0.056725 0.063092 0.077559 0.084611 0.088749 0.096380 0.098461 0.103154 0.104745 0.112676 0.114609 0.120830 0.127028 0.134286 0.140681 0.141957 0.146659 0.148077 0.150435 0.155398 0.160146 0.165839 0.168936 0.169993 0.178097 0.180508 0.183021 0.184649 0.186978 0.191691 0.192893 0.197254 0.202589 0.213424 0.215642 0.222568 0.227651 0.232123 0.233372 0.247245 0.256759 0.258549 0.259022 0.260314 0.261553 0.269855 0.273015 0.280262 0.288157 0.294994 0.298061 0.301166 0.305624 0.308775 0.317405 0.321341 0.330507 0.332614 0.335473 0.345839 0.352123 0.357961 0.360861 0.369655 0.371307 0.384558 0.385276 0.395287 0.396129 0.398498 0.407649 0.421472 0.424513 0.427205 0.429348 0.444300 0.448438 0.454379 0.457312 0.463789 0.469081 0.473264 0.486845 0.493616 0.498430 0.507728 0.528891 0.544711 0.554394 0.564376 0.571913 0.580442 0.600872 0.603720 0.629201 0.640691 0.673427 0.674434 0.697130 0.731968 0.740794 0.757079 0.773365 0.787034 0.806141 0.813539 0.821452 0.827621 0.842179 0.857488 0.864791 0.881826 0.888287 0.892580 0.901315 0.915951 0.921612 0.940475 0.946116 0.960184 0.973138 0.982493 0.993019 0.996746 1.010136 1.028356 1.049164 1.058253 1.061039 1.067763 1.072670 1.084153 1.086878 1.094082 1.105527 1.109254 1.114798 1.127431 1.135598 1.157384 1.170663 1.181608 1.193710 1.212201 1.239017 1.246410 1.281663 1.313132 1.335119 1.349176 1.358705 1.385592 1.413191 1.460515 1.511295 1.570678 1.693828 1.750676 22.274332 22.478080 22.493079 22.527636 22.533216 22.552309 22.580059 22.612553 22.618836 22.623083 22.637056 22.639824 22.642358 22.648120 22.692216 22.737477 22.761811 31.510448 31.534644 31.557795 41.539597 41.579263 29.116860 29.117171 22.045310 22.044854 22.049702 15.954066 15.955133 15.954287 15.955926 15.952878 15.955553 15.958076 15.951924 15.958092 15.959146 15.959307 15.952877 15.952513 15.955369 15.955157 15.957129 15.957080 2.542443 2.554761 1.941072 1.886187 1.736364 1.685462 1.620306 1.609239 1.502662 1.398559 1.606657 1.564602 1.464293 1.762788 1.494303 1.527350 1.384816 1.579060 1.570861 1.358135 1.459839 1.643737 1.437825 1.328948 1.180715 1.359575 1.251113 1.061037 1.076981 1.559227 1.384681 1.256614 1.088989 1.302956 1.038634 1.401066 1.367157 1.478484 1.292465 1.365159 1.388432 1.703780 1.151119 1.489812 1.678970 1.217718 1.250067 1.218644 1.188997 1.308544 1.255798 1.524126 1.428609 1.451766 2.318456 1.992033 1.667161 2.414235 1.706403 1.964338 1.720785 1.573123 2.059414 1.765726 1.403335 1.141674 1.054204 1.106385 1.139274 1.227744 1.285226 1.354478 1.236105 1.250516 1.616336 1.611757 1.473386 1.358003 1.333307 1.568572 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13253 0.85914 0.97248 0.88506 1.32765 1.04916 0.98772 0.43366 0.23868 0.34951 1.13257 0.85910 0.98052 0.86674 1.34520 1.03377 0.97117 0.43423 0.23332 0.33523 1.15938 0.83095 0.82651 0.75476 0.91585 0.89727 1.20028 0.07300 0.04242 0.40428 1.15909 0.83118 0.81750 0.73516 0.96284 1.02311 1.13519 0.08655 0.20512 0.41020 1.15979 0.83020 0.89351 0.75938 0.92064 1.12799 0.86816 -0.11715 0.25574 0.25466 1.17434 0.81421 0.73352 0.63346 0.82463 0.91688 0.88651 0.06740 0.17752 0.13058 1.17433 0.81418 0.73483 0.63955 0.78471 0.93526 0.91203 0.08059 0.23305 0.13227 1.17435 0.81427 0.73422 0.61483 0.85602 0.88776 0.87794 0.12328 0.08992 0.15307 1.17436 0.81424 0.73444 0.61877 0.91525 0.78383 0.92040 0.14375 0.03805 0.18126 1.17440 0.81388 0.76601 0.34739 0.85363 0.92151 0.79507 -0.07970 -0.15271 0.15198 1.17429 0.81375 0.74414 0.51044 0.89888 0.90207 0.82503 -0.16912 -0.18302 0.16487 1.17457 0.81358 0.78376 0.43357 0.93366 0.83481 0.71582 0.21847 0.08896 0.17510 1.17443 0.81369 0.76316 0.48970 0.89381 0.89200 0.76777 0.08653 0.19965 0.21045 1.17447 0.81385 0.76421 0.38375 0.91396 0.89648 0.73969 -0.15602 -0.06456 0.14448 1.17426 0.81434 0.72720 0.67789 0.90978 0.88100 0.91327 0.21178 0.15211 0.20991 1.17426 0.81435 0.72703 0.67641 0.89006 0.90235 0.91322 0.16834 0.19137 0.21283 1.17427 0.81400 0.74136 0.57134 0.92202 0.89423 0.83526 0.21031 0.12030 0.26758 1.17454 0.81377 0.78351 0.34808 0.91517 0.84152 0.73960 0.06959 0.07124 0.16626 1.17436 0.81395 0.75043 0.56277 0.92907 0.90239 0.79554 0.19545 0.12530 0.21554 1.17449 0.81398 0.77618 0.35943 0.88656 0.88980 0.75468 -0.08083 0.07845 0.17567 1.17418 0.81428 0.72517 0.72160 0.94111 0.86718 0.92828 0.20985 0.15530 0.22770 1.17418 0.81430 0.72544 0.72331 0.89124 0.93187 0.91646 0.17390 0.23523 0.19907 0.51337 0.25246 0.51702 0.27109 0.51288 0.23620 0.51349 0.26115 0.51780 0.27441 0.51289 0.29435 0.51839 0.27877 0.51235 0.28912 0.48168 0.18512 0.51269 0.28163 0.50901 0.26260 0.50921 0.27983 0.51236 0.27966 0.50904 0.26523 0.50902 0.27764 0.51030 0.22965 0.51441 0.24244 0.51241 0.27374 0.50353 0.24168 0.50357 0.24186 0.50606 0.26295 0.50581 0.22657 0.50596 0.26252 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 45 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.235592 -0.191857 -0.104701 -0.365935 0.047071 -0.359044 -0.440808 -0.325672 -0.324354 0.408531 0.318686 -0.172310 -0.291191 0.389682 -0.671533 -0.670203 -0.550672 0.076717 -0.464801 0.171567 -0.764653 -0.784997 0.234173 0.211895 0.250918 0.225365 0.207794 0.192757 0.202841 0.198522 0.333196 0.205683 0.228383 0.210964 0.207975 0.225728 0.213335 0.260049 0.243151 0.213849 0.254783 0.254572 0.230996 0.267619 0.231517 0.00000 -4.44105762e-01 1.67546232e+00 -3.01742686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1288 4.2586 -0.7670 4.4719 -98.4174 -143.8075 -133.6110 8.7008 -2.7568 4.9790 26.8613 -18.5288 -8.3324 8.7008 -2.7568 4.9790 186.7169 0.7509 -12.6602 9.1403 13.6774 30.8775 29.2957 -5.6766 -14.2128 7.3747 -10737.9705 -2126.5873 -576.5226 -87.7097 -166.1263 -68.1393 287.6936 -86.7193 236.4773 -2244.7730 -2074.7284 -448.7685 61.1529 -51.2273 -56.6759 0 -975.0212366 4.184E-9 2.271E-5 19.9706838,-13.775746,-6.1949378,6.4688349,-2.0495915,3.7017497 C01 [X(C17H23N3O2)] -0.4441058 1.6754623 -0.3017427 @ 0.000017609 0.000044880 -0.000004659 0.000005855 -0.000044955 0.000036731 -0.000044859 -0.000018166 -0.000102791 -0.000010894 0.000022973 0.000007316 0.000059914 -0.000022587 0.000010518 0.000014203 -0.000013580 0.000059307 0.000018690 -0.000046094 0.000004055 0.000023073 0.000016084 0.000074215 0.000012660 0.000035212 0.000065154 -0.000013474 0.000014929 -0.000025116 0.000001050 0.000051766 -0.000018215 0.000019311 -0.000056798 -0.000000085 -0.000035732 0.000002107 0.000017971 -0.000016968 -0.000023299 0.000031019 0.000026487 0.000002978 -0.000010468 -0.000009752 0.000006959 -0.000011115 -0.000011878 -0.000015571 0.000024906 -0.000008914 0.000031913 -0.000046951 -0.000004919 0.000010411 -0.000005402 -0.000011946 0.000009059 -0.000006459 0.000017581 -0.000001963 -0.000010454 -0.000000485 -0.000002215 0.000005678 -0.000002337 -0.000002514 -0.000000295 -0.000022961 0.000022532 0.000016801 0.000005750 -0.000003133 -0.000028279 0.000003297 0.000026683 -0.000021959 0.000001973 -0.000005572 0.000005853 -0.000006368 -0.000009975 -0.000030575 0.000017478 0.000004342 -0.000006395 0.000003936 -0.000013752 -0.000011249 -0.000015860 -0.000005933 0.000013783 -0.000006682 -0.000004784 -0.000005656 0.000003976 0.000003918 0.000010216 0.000002300 -0.000006046 -0.000005401 0.000010084 -0.000021269 -0.000014871 -0.000005429 -0.000009686 0.000005124 0.000000519 0.000011221 -0.000009096 0.000011926 0.000003222 -0.000008340 -0.000012650 -0.000016192 -0.000000150 -0.000039233 0.000008094 -0.000007293 0.000005242 0.000010092 -0.000007131 -0.000012306 0.000007464 0.000008827 -0.000005058 -0.000009630 0.000003268 0.000014659 0.000010437 -0.000001150 0.000001135 -0.000003565 -0.000001187 278.20079999999984 AuxInfo=1/0/N:15,16,21,22,8,9,7,6,19,17,14,20,10,18,11,13,12,4,5,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:45O1O1NNN2CCCCC3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;;s1s10s11;s5s11;s11;s8;s9;s10;s2s13s17;s14;s5s19;s14;s20;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s15;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000291735 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C17H23N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.20079999999984 0 1 AuxInfo=1/0/N:15,16,21,22,8,9,7,6,19,17,14,20,10,18,11,13,12,4,5,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:45O1O1NNN2CCCCC3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;;s1s10s11;s5s11;s11;s8;s9;s10;s2s13s17;s14;s5s19;s14;s20;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s15;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24819.inp" -scrdir="/scratch/" chk=000291735-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 000291735 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000235 0.000053 0.061315 0.025290 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.006807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1726.3088592009 266 620 266 81 81 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 45 45 45 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 0 278.20079999999984 AuxInfo=1/0/N:15,16,21,22,8,9,7,6,19,17,14,20,10,18,11,13,12,4,5,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:45O1O1NNN2CCCCC3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;;s1s10s11;s5s11;s11;s8;s9;s10;s2s13s17;s14;s5s19;s14;s20;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s15;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.497874 0.000000 6.339246 6.407399 0.000000 2.643568 4.840961 3.807684 0.000000 4.886703 2.771668 8.313718 5.633676 0.000000 4.928071 5.598211 1.479404 2.524132 7.158826 0.000000 4.095522 5.292381 2.496194 1.464764 6.659007 1.556632 0.000000 7.288109 7.636031 1.487631 4.938237 9.473011 2.486156 3.748402 0.000000 7.040731 5.859012 1.490086 4.491708 8.132774 2.472391 3.241571 2.488176 0.000000 2.392060 3.649379 4.613901 1.370012 4.268660 3.321876 2.516374 5.805996 4.962615 0.000000 2.433250 3.729459 7.105717 3.759848 2.462726 5.759587 5.074906 8.211195 7.345346 2.572118 0.000000 1.278388 4.222418 5.989075 2.403208 3.790303 4.604265 3.815790 7.067598 6.442981 1.512419 1.479369 0.000000 3.706193 2.439068 7.102955 4.275054 1.360244 5.898670 5.337339 8.275325 7.050575 2.912708 1.434745 2.518866 0.000000 2.955298 4.904884 8.434747 4.954618 2.871512 7.042645 6.350454 9.476877 8.750417 3.908870 1.437498 2.551844 2.466331 0.000000 7.380502 8.705151 2.524819 5.218569 10.284308 3.159812 4.121985 1.540602 3.820895 6.321105 8.716085 7.424042 9.012034 9.878839 0.000000 8.294797 6.947133 2.529531 5.674408 9.358456 3.800484 4.304348 3.178155 1.540251 6.224498 8.641848 7.726469 8.307403 10.059263 4.313565 0.000000 3.654891 2.383154 4.641988 2.460427 3.755586 3.583856 3.034060 5.921183 4.562757 1.389172 2.936038 2.525375 2.550033 4.373255 6.736784 5.797891 0.000000 4.222872 1.275123 5.970212 3.781838 2.446364 4.945346 4.486015 7.206479 5.714046 2.491338 2.575618 2.947346 1.527388 3.878836 8.104253 6.916737 1.452781 0.000000 4.358923 5.030728 9.483542 6.173945 2.433767 8.134500 7.504099 10.549267 9.641899 4.997698 2.429272 3.809405 2.757622 1.413332 11.070067 10.942323 5.151127 4.284155 0.000000 5.137481 4.140781 9.414056 6.441208 1.369115 8.168699 7.619628 10.530935 9.354548 5.128144 2.801678 4.279003 2.343040 2.468558 11.234388 10.613882 4.891365 3.715148 1.418394 0.000000 2.798341 6.299788 8.953306 5.310031 4.383001 7.514322 6.772563 9.896879 9.486451 4.579861 2.605738 3.069336 3.889229 1.512918 10.073634 10.792902 5.384882 5.180338 2.522867 3.840528 0.000000 6.636391 5.008463 10.738612 7.914357 2.454777 9.542656 9.042798 11.851687 10.565047 6.580545 4.313293 5.789528 3.708555 3.860221 12.629666 11.791945 6.202120 4.894676 2.558388 1.512053 5.079325 0.000000 4.869935 4.801667 2.166224 2.725893 6.420361 1.115662 2.194717 3.068382 2.612866 3.056800 5.275058 4.328549 5.240106 6.584714 4.003647 4.124496 3.031980 4.236371 7.557999 7.472684 7.217653 8.784725 0.000000 4.847782 6.371654 2.120640 2.801134 7.633331 1.104546 2.173334 2.517675 3.381359 3.739586 6.011465 4.770302 6.354404 7.168748 2.748496 4.635492 4.280875 5.602961 8.336646 8.522635 7.451117 9.931042 1.780100 0.000000 4.484540 6.328011 2.754111 2.101088 7.585786 2.174785 1.103110 3.816917 3.735275 3.366578 5.834360 4.473199 6.246594 7.014801 3.809841 4.526337 4.051470 5.491395 8.245006 8.475507 7.251533 9.926505 3.093026 2.465073 0.000000 4.660191 4.832034 2.697087 2.108253 6.505868 2.191156 1.106832 4.141381 2.936998 2.729947 5.233415 4.156867 5.254780 6.583652 4.738872 3.823733 2.811744 4.205421 7.621888 7.573252 7.178893 8.929481 2.597488 3.087305 1.776042 0.000000 8.289405 8.168864 2.103240 5.847993 10.208238 3.400643 4.557972 1.104800 2.542799 6.666947 9.098980 8.001072 9.052381 10.407602 2.160823 2.724924 6.632831 7.876795 11.435676 11.329585 10.895747 12.607761 3.898181 3.595045 4.598233 4.747421 0.000000 7.321468 7.533891 2.163993 5.174527 9.287390 2.710420 4.199669 1.119253 2.942021 5.887152 8.114629 7.064247 8.147918 9.339953 2.189916 3.879816 5.956620 7.131196 10.357430 10.318050 9.786107 11.597076 2.941974 2.575211 4.461281 4.672449 1.780794 0.000000 6.451375 4.886678 2.110652 3.955620 7.210343 2.518230 2.857548 3.406241 1.106657 4.224025 6.536305 5.730744 6.152954 7.964078 4.623701 2.161891 3.660634 4.769557 8.800547 8.457486 8.788465 9.649187 2.472671 3.593013 3.544186 2.272628 3.617580 3.795702 0.000000 7.473119 5.846002 2.162247 5.076855 8.169424 2.940109 3.998443 2.692599 1.118867 5.375431 7.580558 6.803249 7.179700 8.970756 4.204104 2.190168 4.842780 5.830567 9.775497 9.406117 9.777934 10.544225 2.721217 3.724086 4.618872 3.792188 2.663828 2.736055 1.778414 0.000000 2.135626 5.663365 4.441774 1.027376 6.065851 3.147218 2.174045 5.400643 5.325671 2.023607 3.901550 2.426002 4.717677 4.875036 5.409123 6.472816 3.326540 4.513196 6.205732 6.691216 4.931376 8.197042 3.474138 3.087997 2.383176 2.972124 6.376635 5.630817 4.893518 5.920780 0.000000 6.554860 8.489218 2.834665 4.631641 9.801847 2.919846 3.772334 2.207648 4.285638 5.782308 8.064678 6.729940 8.505769 9.140947 1.105630 5.028541 6.389333 7.754696 10.378975 10.656765 9.221039 12.084496 3.781717 2.184724 3.430755 4.598074 3.099551 2.576007 4.904511 4.682436 4.658364 0.000000 7.648104 9.038820 2.777031 5.394837 10.671744 3.572466 4.185886 2.182246 3.990823 6.584103 9.062769 7.723242 9.373295 10.241709 1.103879 4.167883 7.019372 8.435831 11.461688 11.636914 10.413306 13.051470 4.554527 3.343003 3.645575 4.681703 2.502368 3.106720 4.742857 4.599346 5.569896 1.787602 0.000000 8.285102 9.621261 3.474430 6.238509 11.193275 4.137178 5.199532 2.187300 4.630870 7.312996 9.640957 8.367074 9.942513 10.769338 1.105978 5.015546 7.718045 9.049305 11.953358 12.127631 10.926150 13.507755 4.863401 3.630818 4.899091 5.825430 2.497952 2.509145 5.531467 4.839491 6.381725 1.782817 1.796132 0.000000 9.014952 7.912654 2.840383 6.397688 10.293325 4.276258 4.991913 2.941901 2.206291 7.051555 9.502486 8.529079 9.224311 10.903361 3.989630 1.104963 6.713732 7.860353 11.823434 11.532999 11.574704 12.725181 4.669518 4.922293 5.093143 4.688169 2.151761 3.654165 3.099841 2.572889 7.116517 4.881812 3.847696 4.486859 0.000000 8.139650 7.184986 2.780865 5.506606 9.496818 3.960946 4.098144 3.597733 2.182898 6.170041 8.639384 7.650367 8.397003 10.037507 4.426325 1.103859 5.868885 7.058620 10.976035 10.718779 10.699151 11.939455 4.485774 4.788890 4.116830 3.537905 3.267911 4.484436 2.509511 3.107547 6.245953 5.080763 4.027576 5.226875 1.786056 0.000000 8.891638 6.826180 3.477552 6.325404 9.400732 4.607044 5.047905 4.150479 2.185749 6.684625 8.965593 8.196116 8.461932 10.400822 5.379037 1.105765 6.045154 6.995451 11.171456 10.708265 11.256734 11.789603 4.731052 5.523531 5.391285 4.405851 3.637675 4.703827 2.492071 2.511106 7.202124 6.088032 5.267516 6.035919 1.783343 1.796312 0.000000 4.561468 2.598310 3.934399 2.780458 4.606735 3.156025 2.785922 5.271410 3.612360 2.174767 4.029119 3.533615 3.524247 5.465845 6.240670 4.788435 1.094180 2.165108 6.202359 5.833507 6.465536 7.058620 2.612041 4.057126 3.832896 2.302032 5.857669 5.374925 2.643839 3.908204 3.780592 6.064571 6.484524 7.220586 5.735614 4.915093 4.971736 0.000000 5.066672 6.090415 10.498391 7.111349 3.411717 9.122317 8.482667 11.530830 10.705742 5.998389 3.430670 4.713767 3.852409 2.172308 11.990943 12.014980 6.230617 5.378174 1.095583 2.175098 2.711830 2.766001 8.567219 9.259204 9.174600 8.643971 12.442748 11.320368 9.878321 10.837464 7.044121 11.252521 12.389957 12.854709 12.886329 12.035337 12.260157 7.289439 0.000000 3.887603 7.063693 10.044192 6.413331 4.844527 8.600332 7.875467 10.971417 10.559358 5.653678 3.500114 4.149784 4.624625 2.160392 11.140995 11.873383 6.380836 6.027882 2.591081 4.008805 1.103606 4.996102 8.272440 8.519243 8.348845 8.266405 11.974816 10.828174 9.848678 10.821706 6.022937 10.270318 11.494848 11.973188 12.661708 11.787272 12.314471 7.471105 2.308785 0.000000 2.539996 6.585214 8.829255 5.060161 4.912208 7.432305 6.506638 9.822557 9.415882 4.501561 2.931149 3.046157 4.269852 2.174561 9.902310 10.634310 5.438382 5.417060 3.270025 4.503545 1.103992 5.775191 7.284968 7.383906 6.853019 6.895269 10.812810 9.832871 8.708501 9.828997 4.585096 9.048116 10.132484 10.795553 11.427749 10.429861 11.136062 6.481885 3.497000 1.799356 0.000000 2.542438 6.587602 8.578304 5.080103 4.912410 7.109118 6.525773 9.389931 9.232735 4.511473 2.934538 3.052262 4.272540 2.174690 9.489191 10.592563 5.445598 5.421437 3.267393 4.501568 1.103971 5.772102 6.830838 6.902381 6.976555 7.082555 10.427769 9.214097 8.641399 9.481125 4.602314 8.583654 9.898940 10.275903 11.295298 10.547337 11.129027 6.487310 3.492572 1.799112 1.752902 0.000000 7.051081 5.736953 11.263993 8.475067 3.200713 10.025803 9.639242 12.287889 11.146117 7.166228 4.834191 6.293595 4.370401 4.218258 13.046344 12.439355 6.859113 5.592778 2.880838 2.172537 5.281482 1.106162 9.226593 10.326917 10.531993 9.618888 13.073956 11.946624 10.288525 11.052800 8.700994 12.461976 13.540046 13.872043 13.327350 12.644430 12.465754 7.732722 2.822734 5.059966 6.118812 5.855690 0.000000 7.188226 4.593812 10.668947 8.135285 2.501646 9.570826 9.135728 11.799858 10.345860 6.770049 4.774714 6.204783 3.860892 4.614103 12.692146 11.518347 6.169724 4.762115 3.451559 2.145558 5.955442 1.100155 8.755830 10.053468 10.074792 8.918409 12.482066 11.539604 9.412277 10.268496 8.543409 12.232595 13.113750 13.568815 12.463756 11.715143 11.417916 6.901123 3.822753 5.987667 6.610719 6.606585 1.795676 0.000000 7.053421 5.728659 11.458531 8.463985 3.195004 10.260916 9.626428 12.626282 11.298660 7.160121 4.832877 6.292218 4.365337 4.220849 13.355178 12.473253 6.851528 5.585078 2.885223 2.172019 5.286447 1.106217 9.572033 10.660485 10.450326 9.479132 13.386919 12.436912 10.343527 11.354711 8.693934 12.792605 13.715150 14.267965 13.439528 12.543314 12.469059 7.725707 2.831543 5.065897 5.863527 6.121253 1.779799 1.795139 0.000000 C17H23N3O2 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 0 278.20079999999984 AuxInfo=1/0/N:15,16,21,22,8,9,7,6,19,17,14,20,10,18,11,13,12,4,5,3,2,1/E:(1,2)(5,6)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.2,21.1,22.1/rA:45O1O1NNN2CCCCC3C3C3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4s6;s3;s3;s4;;s1s10s11;s5s11;s11;s8;s9;s10;s2s13s17;s14;s5s19;s14;s20;s6;s6;s7;s7;s8;s8;s9;s9;s4;s15;s15;s15;s16;s16;s16;s17;s19;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5807840 0.1149563 0.0996571 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= 15931 NPrTT= 80731 LenC2= 12963 LenP2D= 40080. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.71D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 251 252 253 253 253 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -974.550407897174 -974.604028655836 -0.053620758662 -974.180228341500 0.423800314336 -973.297128136723 0.883100204777 -973.297318353397 -0.000190216675 -972.958166368632 0.339151984765 -973.549884416524 -0.591718047891 -961.717521494396 11.832362922127 -972.086793408757 -10.369271914361 -974.864985221687 -2.778191812930 -974.759585175074 0.105400046613 -974.932089089443 -0.172503914369 -975.010660519592 -0.078571430149 -975.019100560623 -0.008440041031 -975.020826208475 -0.001725647852 -975.021177703590 -0.000351495115 -975.021203210848 -0.000025507258 -975.021214093461 -0.000010882613 -975.021215398882 -0.000001305420 -975.021215781868 -0.000000382986 -975.021215843556 -0.000000061687 -975.021215853888 -0.000000010332 -975.021215855795 -0.000000001907 -975.021215855884 -0.000000000089 -975.021215855867 0.000000000017 -975.021215856 25 9.701965412546e+02 -5.722913550153e+03 2.051386933842e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284808. IVT= 234544 IEndB= 234544 NGot= 939524096 MDV= 308756237 LenX= 308756237 LenY= 308685040 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063550. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 1.20D+03 2.33D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 6.42D+02 4.29D+00. 135 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.22D+00 9.65D-02. 135 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.60D-03 3.10D-03. 78 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 1.65D-07 2.62D-05. 11 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 2.37D-11 6.57D-07. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 5.12D-15 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 631 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 352.749 -20.314 245.285 13.684 -5.367 129.328 549.604 -110.914 708.049 41.357 -43.158 214.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4359.600S 2018-04-10T20:51:16.000+02:00 -18.77664 -18.73566 -14.03908 -14.00339 -13.99320 -10.01143 -9.97558 -9.97254 -9.96140 -9.95910 -9.95142 -9.94485 -9.93971 -9.92927 -9.92405 -9.92364 -9.92291 -9.90651 -9.90027 -9.89544 -9.88780 -9.88523 -0.97180 -0.92788 -0.87934 -0.87725 -0.84035 -0.76825 -0.74926 -0.71755 -0.69202 -0.69077 -0.66351 -0.65105 -0.64098 -0.61828 -0.59154 -0.57179 -0.56418 -0.55431 -0.52177 -0.51204 -0.49095 -0.48207 -0.46304 -0.45280 -0.43889 -0.43308 -0.42234 -0.41142 -0.40391 -0.39549 -0.39305 -0.39134 -0.38704 -0.38023 -0.37495 -0.36792 -0.36185 -0.36087 -0.35583 -0.35084 -0.34640 -0.34355 -0.33898 -0.33336 -0.32638 -0.32337 -0.32187 -0.31678 -0.31332 -0.29860 -0.29644 -0.28512 -0.25773 -0.24489 -0.23295 -0.20576 -0.19795 -0.18842 -0.16614 -0.13743 -0.07954 -0.04967 -0.00602 0.03540 0.05673 0.06310 0.07756 0.08462 0.08875 0.09639 0.09846 0.10316 0.10475 0.11266 0.11461 0.12082 0.12704 0.13429 0.14069 0.14197 0.14667 0.14808 0.15044 0.15540 0.16015 0.16585 0.16895 0.17000 0.17810 0.18052 0.18302 0.18465 0.18699 0.19169 0.19290 0.19725 0.20259 0.21343 0.21567 0.22258 0.22765 0.23215 0.23340 0.24726 0.25676 0.25856 0.25903 0.26032 0.26157 0.26988 0.27302 0.28030 0.28816 0.29498 0.29808 0.30118 0.30563 0.30885 0.31740 0.32134 0.33052 0.33263 0.33547 0.34585 0.35214 0.35800 0.36085 0.36967 0.37130 0.38457 0.38528 0.39530 0.39613 0.39850 0.40766 0.42146 0.42454 0.42721 0.42936 0.44431 0.44845 0.45440 0.45733 0.46379 0.46909 0.47328 0.48685 0.49361 0.49844 0.50773 0.52891 0.54469 0.55440 0.56437 0.57193 0.58043 0.60088 0.60373 0.62919 0.64068 0.67344 0.67445 0.69715 0.73198 0.74078 0.75708 0.77338 0.78706 0.80615 0.81357 0.82146 0.82762 0.84218 0.85748 0.86479 0.88183 0.88829 0.89258 0.90132 0.91596 0.92162 0.94047 0.94612 0.96019 0.97314 0.98250 0.99303 0.99676 1.01015 1.02838 1.04917 1.05826 1.06103 1.06779 1.07269 1.08416 1.08688 1.09408 1.10556 1.10925 1.11480 1.12744 1.13563 1.15741 1.17068 1.18160 1.19373 1.21221 1.23905 1.24642 1.28167 1.31314 1.33513 1.34917 1.35870 1.38561 1.41317 1.46051 1.51129 1.57069 1.69380 1.75064 22.27434 22.47809 22.49308 22.52764 22.53321 22.55231 22.58007 22.61256 22.61883 22.62309 22.63706 22.63983 22.64236 22.64812 22.69222 22.73749 22.76181 31.51045 31.53464 31.55780 41.53960 41.57927 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 45 O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.235606 -0.191865 -0.104811 -0.365961 0.046974 -0.359074 -0.440649 -0.325639 -0.324369 0.408501 0.318348 -0.172325 -0.290830 0.389695 -0.671586 -0.670191 -0.550698 0.076745 -0.464841 0.171711 -0.764599 -0.784994 0.234202 0.211892 0.250899 0.225338 0.207797 0.192761 0.202857 0.198510 0.333197 0.205691 0.228398 0.210979 0.207968 0.225731 0.213334 0.260055 0.243150 0.213848 0.254784 0.254571 0.230984 0.267608 0.231513 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 N N C C C C C C C C C C C C C C C C C -0.235606 -0.191865 -0.104811 -0.032764 0.046974 0.087019 0.035588 0.074918 0.076997 0.408501 0.318348 -0.172325 -0.290830 0.389695 -0.026518 -0.023158 -0.290643 0.076745 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